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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-26.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 09:11:14 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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 1.30000000 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 1.3000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
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: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.253859 0.000000 1.000000 0.000000
IC 13.253859 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38130.71 MHz ( 1.271903 cm-1)
@ Nuclear repulsion energy : 18.846153846154 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
-15.676106 -1.258018 -0.521574
Huckel EHT eigenvalues for symmetry : 2
-0.603900
Huckel EHT eigenvalues for symmetry : 3
-0.603900
Huckel EHT eigenvalues for symmetry : 5
-15.676958 -0.844796 -0.300148
Huckel EHT eigenvalues for symmetry : 6
-0.413500
Huckel EHT eigenvalues for symmetry : 7
-0.413500
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:11:14 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.619738059 1.88D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.015197
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.778376679 2.46D-01 -1.59D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009765
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.782686560 6.25D-02 -4.31D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011971
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.783025767 1.26D-02 -3.39D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011411
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.783040965 1.80D-03 -1.52D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011484
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.783041287 1.84D-04 -3.22D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011468
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.783041291 2.68D-05 -3.50D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011469
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.783041291 1.84D-06 -7.97D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011468
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.783041291 1.94D-07 -1.99D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.783041290925 1.94D-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 -15.76229870 -1.29158899 -0.59285462 0.84785218 0.92464054
1.85349357 2.39034041 3.74810461
2 B3u -0.51375247 0.91804219 1.70894212
3 B2u -0.51375247 0.91804219 1.70894212
4 B1g 1.85349357
5 B1u -15.76123149 -0.85577384 0.40972539 0.87338727 1.36417378
2.14383415 3.05367750 4.07477951
6 B2g 0.05305766 1.00955317 2.67923652
7 B3g 0.05305766 1.00955317 2.67923652
8 Au 2.14383415
E(LUMO) : 0.05305766 au (symmetry 7)
- E(HOMO) : -0.51375247 au (symmetry 2)
------------------------------------------
gap : 0.56681013 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: -108.783041290925
@ Nuclear repulsion: 18.846153846154
@ Electronic energy: -127.629195137079
@ Final gradient norm: 0.000000194400
Date and time (Linux) : Wed Oct 9 09:11:14 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0019 -0.0064 0.4193 0.0605 -0.0000 0.1831
2 N :s 0.0010 0.6667 0.2067 1.7703 0.1517 -0.0000 0.7243
3 N :s 0.0010 -0.1260 0.1528 -2.2236 0.0139 0.0000 -0.7203
4 N :pz -0.0017 -0.2183 0.6733 0.1531 -0.8752 -0.0000 -0.5812
5 N :pz 0.0012 0.0575 -0.0649 -0.1164 1.2212 0.0000 0.6255
6 N :dxx -0.0005 -0.0043 0.0023 0.0995 -0.0239 -0.3429 0.2470
7 N :dyy -0.0005 -0.0043 0.0023 0.0995 -0.0239 0.3429 0.2470
8 N :dzz -0.0005 0.0166 -0.0210 0.1563 0.0908 0.0000 -0.3334
Orbital 8
1 N :s 0.2025
2 N :s 2.1560
3 N :s -0.3014
4 N :pz -0.0535
5 N :pz -0.0231
6 N :dxx -0.5572
7 N :dyy -0.5572
8 N :dzz -0.4813
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6083 -1.0441 0.1960
2 N :px 0.0264 1.1103 -0.0732
3 N :dxz -0.0382 0.0656 0.6253
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6083 -1.0441 0.1960
2 N :py 0.0264 1.1103 -0.0732
3 N :dyz -0.0382 0.0656 0.6253
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6858
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7072 0.0093 0.0115 -0.0797 0.6297 -0.0000 -0.2340
2 N :s 0.0005 0.7241 -0.3968 -0.3170 2.4591 -0.0000 -0.6430
3 N :s -0.0004 0.0170 -1.1233 -0.2237 -5.4758 0.0000 2.9037
4 N :pz -0.0016 0.2348 0.5522 -1.0151 -0.3004 0.0000 -0.5956
5 N :pz 0.0016 -0.0355 1.0446 1.6030 2.1121 -0.0000 -1.2556
6 N :dxx -0.0005 0.0006 -0.0044 -0.0114 0.1251 -0.3653 -0.3344
7 N :dyy -0.0005 0.0006 -0.0044 -0.0114 0.1251 0.3653 -0.3344
8 N :dzz -0.0000 -0.0077 0.0039 -0.1284 0.1074 -0.0000 0.6393
Orbital 8
1 N :s 0.0728
2 N :s 1.7142
3 N :s 1.3234
4 N :pz 0.3175
5 N :pz -0.7453
6 N :dxx -0.5968
7 N :dyy -0.5968
8 N :dzz -0.6990
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6594 -1.0521 0.0020
2 N :px 0.2103 1.4997 -0.3267
3 N :dxz 0.0116 0.0016 0.8784
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6594 -1.0521 0.0020
2 N :py 0.2103 1.4997 -0.3267
3 N :dyz 0.0116 0.0016 0.8784
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7306
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 09:11:14 2019
Host name : nazare014.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 -15.7623
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7612
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 : -109.1990425171967303
Iter. 1: Coupled cluster CC2 energy : -109.1981412444721116
Iter. 2: Coupled cluster CC2 energy : -109.2135762542900181
Iter. 3: Coupled cluster CC2 energy : -109.2168340137328073
Iter. 4: Coupled cluster CC2 energy : -109.2168843873364210
Iter. 5: Coupled cluster CC2 energy : -109.2169055945567777
Iter. 6: Coupled cluster CC2 energy : -109.2169066080419668
Iter. 7: Coupled cluster CC2 energy : -109.2169066943881575
Iter. 8: Coupled cluster CC2 energy : -109.2169067780082798
Iter. 9: Coupled cluster CC2 energy : -109.2169067417243866
Iter. 10: Coupled cluster CC2 energy : -109.2169067439886305
CC2 energy converged to within 0.10D-07 is -109.216906743989
Final 2-norm of the CC vector function: 2.25154219D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7830412909
Total MP2 energy: -109.1990425172
Total CC2 energy: -109.2169067440
+--------------------------------------------+
! 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.962
Start vector guessed from diagonal
... selected element no.531
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7759050482 21.1134503773
2 0.9586206797 26.0853956274
3 0.9810409712 26.6954827940
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.441001695777331
@@ 1 2 -108.258286064270351
@@ 1 3 -108.235865772752547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8776 %
Double Excitation Contribution : 10.1224 %
||T1||/||T2|| : 2.9798
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 | | -0.936907 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.078651 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.078681 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.159793 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.078682 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.159791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.189608
Printed all double excitations greater than 0.063632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.5318 %
Double Excitation Contribution : 33.4682 %
||T1||/||T2|| : 1.4099
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 | | -0.361301 |
| 1 1 | 2 2 | 7 | | 0.253223 |
| 2 2 | 1 1 | 11 | | -0.472517 |
| 3 3 | 1 1 | 13 | | -0.472505 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.237370 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.407007 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.237365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.163134
Printed all double excitations greater than 0.115703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1518 %
Double Excitation Contribution : 25.8482 %
||T1||/||T2|| : 1.6937
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 | | -0.605806 |
| 3 3 | 1 1 | 13 | | 0.605808 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.321438 |
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | 0.115303 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.321439 |
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | -0.115304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.172223
Printed all double excitations greater than 0.101682
--------------------------
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 0.7206494900 19.6098701520
2 0.9352343457 25.4490211083
3 0.9789982937 26.6398987118
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.496257254030084
@@ 1 2 -108.281672398246954
@@ 1 3 -108.237908450250245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9683 %
Double Excitation Contribution (+/-): 0.9935 % / 2.0382 %
||T1||/||T2|| : 5.6555
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 | | -0.966634 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.039165 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.057091 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.073173 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.039165 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.057091 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.073173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196945
Printed all double excitations greater than 0.034823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0508 %
Double Excitation Contribution (+/-): 3.0033 % / 0.9459 %
||T1||/||T2|| : 4.9317
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 | | 0.648228 |
| 1 1 | 2 2 | 7 | | -0.243112 |
| 2 2 | 1 1 | 11 | | -0.469425 |
| 3 3 | 1 1 | 13 | | -0.469425 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.149083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5169 %
Double Excitation Contribution (+/-): 0.4277 % / 10.0555 %
||T1||/||T2|| : 2.9222
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 | | -0.666455 |
| 3 3 | 1 1 | 13 | | 0.666455 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.295113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.189227
Printed all double excitations greater than 0.064755
*******************************************************************************
--------------------------
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.743
Start vector guessed from diagonal
... selected element no.446
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4845592193 13.1855270886
2 0.9893032305 26.9203103047
3 1.0430834907 28.3837456274
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.732347524698710
@@ 2 2 -108.227603513510431
@@ 2 3 -108.173823253330752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6552 %
Double Excitation Contribution : 13.3448 %
||T1||/||T2|| : 2.5482
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 | | 0.922930 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.081963 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.083552 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215870 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.175487 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.111958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.186178
Printed all double excitations greater than 0.073061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6666 %
Double Excitation Contribution : 13.3334 %
||T1||/||T2|| : 2.5495
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 | | -0.911617 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.098189 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.190303 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.169204 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.114968 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.087389 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.085414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.186190
Printed all double excitations greater than 0.073030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6119 %
Double Excitation Contribution : 5.3881 %
||T1||/||T2|| : 4.1904
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 | | -0.962680 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.056003 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | -0.052689 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.098989 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.092605 |
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.056104 |
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.047932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194537
Printed all double excitations greater than 0.046425
*******************************************************************************
--------------------------
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 0.3956280963 10.7655881316
2 0.9651978639 26.2643699129
3 1.0113692110 27.5207561775
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.821278647729329
@@ 2 2 -108.251708880100480
@@ 2 3 -108.205537533030636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2679 %
Double Excitation Contribution (+/-): 0.6969 % / 2.0352 %
||T1||/||T2|| : 5.9667
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 | | 0.979378 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.040100 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.039051 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.060009 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.059585 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.078130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.033058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4662 %
Double Excitation Contribution (+/-): 1.5553 % / 3.9785 %
||T1||/||T2|| : 4.1317
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 | | -0.332489 |
| 2 1 | 1 2 | 3 | | 0.899499 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.122713 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.094047 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.098175 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.050351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194387
Printed all double excitations greater than 0.047048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1583 %
Double Excitation Contribution (+/-): 0.5043 % / 1.3374 %
||T1||/||T2|| : 7.3005
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 | | -0.935089 |
| 2 1 | 1 2 | 3 | | -0.289887 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.049081 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.030797 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.030564 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.028880 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.028879 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027142
*******************************************************************************
--------------------------
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 0.4845593455 13.1855305231
2 0.9893032399 26.9203105601
3 1.0430838886 28.3837564572
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.732347398481465
@@ 3 2 -108.227603504123792
@@ 3 3 -108.173822855341257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6552 %
Double Excitation Contribution : 13.3448 %
||T1||/||T2|| : 2.5482
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 | | 0.922930 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.111958 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.083553 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.175488 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.081957 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.215870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.186178
Printed all double excitations greater than 0.073061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6665 %
Double Excitation Contribution : 13.3335 %
||T1||/||T2|| : 2.5495
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 | | 0.911616 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.114968 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.169207 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.190303 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.098188 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.085412 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.186190
Printed all double excitations greater than 0.073030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6121 %
Double Excitation Contribution : 5.3879 %
||T1||/||T2|| : 4.1905
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 | | -0.962681 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.055990 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.092606 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.098990 |
| 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | -0.052692 |
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.047932 |
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.056104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194537
Printed all double excitations greater than 0.046424
*******************************************************************************
--------------------------
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 0.3956281614 10.7655899049
2 0.9651980584 26.2643752069
3 1.0113700960 27.5207802610
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.821278582561860
@@ 3 2 -108.251708685547996
@@ 3 3 -108.205536647978974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2679 %
Double Excitation Contribution (+/-): 0.6969 % / 2.0352 %
||T1||/||T2|| : 5.9667
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 | | 0.979378 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.039051 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.078130 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.040101 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.060009 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.033058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4662 %
Double Excitation Contribution (+/-): 1.5553 % / 3.9785 %
||T1||/||T2|| : 4.1317
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 | | -0.332480 |
| 3 1 | 1 2 | 3 | | 0.899502 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.050351 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.098173 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.122713 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.094050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194387
Printed all double excitations greater than 0.047048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1582 %
Double Excitation Contribution (+/-): 0.5041 % / 1.3376 %
||T1||/||T2|| : 7.3004
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 | | 0.935085 |
| 3 1 | 1 2 | 3 | | 0.289896 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.030583 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.049087 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | -0.031312 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | -0.028883 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.030771 |
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | -0.028883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027142
*******************************************************************************
--------------------------
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.603
Start vector guessed from diagonal
... selected element no.669
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9810411192 26.6954868195
2 0.9887440352 26.9050938283
3 1.1336202409 30.8473759246
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.235865624819681
@@ 4 2 -108.228162708746240
@@ 4 3 -108.083286503040327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3385 %
Double Excitation Contribution : 38.6615 %
||T1||/||T2|| : 1.2596
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 | | -0.550975 |
| 3 2 | 1 1 | 3 | | -0.550995 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.271419 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.313294 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.313284 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.271409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.156638
Printed all double excitations greater than 0.124357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.7382 %
Double Excitation Contribution : 37.2618 %
||T1||/||T2|| : 1.2976
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 | | 0.557458 |
| 3 2 | 1 1 | 3 | | -0.557444 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.288214 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.288214 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.288223 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.288222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.158415
Printed all double excitations greater than 0.122085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0001
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 | 0.729169 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.682928 |
+=============================================================================+
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 0.9789982145 26.6398965556
2 0.9877464342 26.8779477222
3 1.1336201374 30.8473731064
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.237908529489474
@@ 4 2 -108.229160309820998
@@ 4 3 -108.083286606606833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5170 %
Double Excitation Contribution (+/-): 0.4276 % / 10.0554 %
||T1||/||T2|| : 2.9222
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 | | 0.666464 |
| 3 2 | 1 1 | 3 | | 0.666447 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.135211 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.159897 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.159902 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.135214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.189227
Printed all double excitations greater than 0.064755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5652 %
Double Excitation Contribution (+/-): 0.4372 % / 12.9976 %
||T1||/||T2|| : 2.5384
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 | | -0.654785 |
| 3 2 | 1 1 | 3 | | 0.654812 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.142193 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.194082 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.194075 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.142185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.186081
Printed all double excitations greater than 0.073307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.780009 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.624638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913072584 7.9268737316
2 0.4401589721 11.9773349035
3 0.6749700767 18.3668700874
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.925599485584797
@@ 5 2 -108.776747771878860
@@ 5 3 -108.541936667286308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7467 %
Double Excitation Contribution : 2.2533 %
||T1||/||T2|| : 6.5863
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 | | 0.696188 |
| 7 3 | 1 1 | 16 | | -0.696188 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.036056 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.033730 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.033730 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.036056 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040358 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.040358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2061 %
Double Excitation Contribution : 2.7939 %
||T1||/||T2|| : 5.8985
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 | | -0.507150 |
| 6 2 | 1 1 | 13 | | 0.582904 |
| 7 3 | 1 1 | 16 | | 0.582904 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.035243 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.051051 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.051051 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037539 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3832 %
Double Excitation Contribution : 5.6168 %
||T1||/||T2|| : 4.0992
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 | | 0.857766 |
| 6 2 | 1 1 | 13 | | 0.277039 |
| 7 3 | 1 1 | 16 | | 0.277039 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.062555 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.074650 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104522 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047400
*******************************************************************************
--------------------------
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 0.1745049301 4.7485206985
2 0.2217103135 6.0330445252
3 0.5209458485 14.1756576355
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.042401813925693
@@ 5 2 -108.995196430443713
@@ 5 3 -108.695960895512485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5132 %
Double Excitation Contribution (+/-): 0.1698 % / 0.3170 %
||T1||/||T2|| : 14.2972
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 | | 0.698320 |
| 7 3 | 1 1 | 16 | | 0.698320 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014472 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4862 %
Double Excitation Contribution (+/-): 0.1278 % / 0.3860 %
||T1||/||T2|| : 13.9147
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 | | -0.700454 |
| 7 3 | 1 1 | 16 | | 0.700454 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014749 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6334 %
Double Excitation Contribution (+/-): 0.4508 % / 0.9158 %
||T1||/||T2|| : 8.4957
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 | | 0.973977 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046523 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046523 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037334 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023380
*******************************************************************************
--------------------------
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 0.2559843494 6.9656884836
2 0.6075934985 16.5334601321
3 0.8422804448 22.9196167973
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.960922394575832
@@ 6 2 -108.609313245455482
@@ 6 3 -108.374626299139095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7016 %
Double Excitation Contribution : 5.2984 %
||T1||/||T2|| : 4.2277
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 | | 0.967532 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074205 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.127190 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194630
Printed all double excitations greater than 0.046036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8012 %
Double Excitation Contribution : 2.1988 %
||T1||/||T2|| : 6.6693
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 | | 0.970673 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032220 |
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.036136 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.042539 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.030227 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.030153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9647 %
Double Excitation Contribution : 15.0353 %
||T1||/||T2|| : 2.3772
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 | | 0.897983 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.270362 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.177328 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184353
Printed all double excitations greater than 0.077551
*******************************************************************************
--------------------------
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 0.2147230989 5.8429127436
2 0.5526796643 15.0391786906
3 0.8148842977 22.1741297122
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.002183645062715
@@ 6 2 -108.664227079677048
@@ 6 3 -108.402022446259423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5960 %
Double Excitation Contribution (+/-): 0.4436 % / 0.9604 %
||T1||/||T2|| : 8.3799
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 | | 0.986098 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026655 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040040 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.051530 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.040022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4310 %
Double Excitation Contribution (+/-): 0.1259 % / 0.4431 %
||T1||/||T2|| : 13.2193
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 | | 0.966461 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6510 %
Double Excitation Contribution (+/-): 0.3532 % / 1.9958 %
||T1||/||T2|| : 6.4476
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 | | 0.960353 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031451 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033561 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.085424 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.035097 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.047328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030653
*******************************************************************************
--------------------------
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 0.2559843494 6.9656884836
2 0.6075934985 16.5334601321
3 0.8422804448 22.9196167973
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.960922394575846
@@ 7 2 -108.609313245455496
@@ 7 3 -108.374626299139095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7016 %
Double Excitation Contribution : 5.2984 %
||T1||/||T2|| : 4.2277
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 | | 0.967532 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074205 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105007 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.127190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194630
Printed all double excitations greater than 0.046036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8012 %
Double Excitation Contribution : 2.1988 %
||T1||/||T2|| : 6.6693
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 | | 0.970673 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032220 |
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.030227 |
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.036136 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.042539 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.030153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9647 %
Double Excitation Contribution : 15.0353 %
||T1||/||T2|| : 2.3772
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 | | 0.897983 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.177328 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.270362 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184353
Printed all double excitations greater than 0.077551
*******************************************************************************
--------------------------
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 0.2147230989 5.8429127436
2 0.5526796643 15.0391786906
3 0.8148842977 22.1741297122
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.002183645062715
@@ 7 2 -108.664227079677048
@@ 7 3 -108.402022446259423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5960 %
Double Excitation Contribution (+/-): 0.4436 % / 0.9604 %
||T1||/||T2|| : 8.3799
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 | | 0.986098 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026655 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.040022 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.051530 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4310 %
Double Excitation Contribution (+/-): 0.1259 % / 0.4431 %
||T1||/||T2|| : 13.2193
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 | | 0.966461 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6510 %
Double Excitation Contribution (+/-): 0.3532 % / 1.9958 %
||T1||/||T2|| : 6.4476
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 | | 0.960353 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031451 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.035097 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.085424 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033561 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030653
*******************************************************************************
--------------------------
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 0.2646668921 7.2019524893
2 0.2913069389 7.9268650374
3 1.1487895958 31.2601550669
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.952239851861023
@@ 8 2 -108.925599805088922
@@ 8 3 -108.068117148217311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2349 %
Double Excitation Contribution : 1.7651 %
||T1||/||T2|| : 7.4602
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 | | -0.697276 |
| 7 2 | 1 1 | 3 | | 0.697277 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.030381 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.029066 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.029061 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.030385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7467 %
Double Excitation Contribution : 2.2533 %
||T1||/||T2|| : 6.5863
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 | | 0.696171 |
| 7 2 | 1 1 | 3 | | 0.696205 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.032423 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.032418 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.040358 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.040353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6624 %
Double Excitation Contribution : 8.3376 %
||T1||/||T2|| : 3.3157
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 | | 0.673736 |
| 7 2 | 2 1 | 4 | | 0.673745 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.095342 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.111974 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.111977 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.095338 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.065596 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.065598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191481
Printed all double excitations greater than 0.057750
*******************************************************************************
--------------------------
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 0.2217041162 6.0328758857
2 0.2600090977 7.0752074555
3 1.1397913188 31.0152994939
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.995202627831404
@@ 8 2 -108.956897646293385
@@ 8 3 -108.077115425229138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4859 %
Double Excitation Contribution (+/-): 0.1279 % / 0.3862 %
||T1||/||T2|| : 13.9116
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 | | 0.700451 |
| 7 2 | 1 1 | 3 | | 0.700455 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015634 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3032 %
Double Excitation Contribution (+/-): 0.1550 % / 0.5418 %
||T1||/||T2|| : 11.9379
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 | | 0.700989 |
| 7 2 | 1 1 | 3 | | -0.700985 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017544 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.017543 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.020021 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.020021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9099 %
Double Excitation Contribution (+/-): 0.3694 % / 1.7207 %
||T1||/||T2|| : 6.8443
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 | | 0.694860 |
| 7 2 | 2 1 | 4 | | 0.694891 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.042108 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.050528 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.050527 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.042109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028914
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 : -109.2169067439886305
Iter. 1: Coupled cluster CCSD energy : -109.1215758262983400
Iter. 2: Coupled cluster CCSD energy : -109.1531286624874895
Iter. 3: Coupled cluster CCSD energy : -109.1582989704622406
Iter. 4: Coupled cluster CCSD energy : -109.1622383482393701
Iter. 5: Coupled cluster CCSD energy : -109.1629228616416327
Iter. 6: Coupled cluster CCSD energy : -109.1630436906939252
Iter. 7: Coupled cluster CCSD energy : -109.1630811339316551
Iter. 8: Coupled cluster CCSD energy : -109.1630838727581221
Iter. 9: Coupled cluster CCSD energy : -109.1630825747551654
Iter. 10: Coupled cluster CCSD energy : -109.1630826869594557
Iter. 11: Coupled cluster CCSD energy : -109.1630823357955791
Iter. 12: Coupled cluster CCSD energy : -109.1630824776888886
Iter. 13: Coupled cluster CCSD energy : -109.1630824366121288
Iter. 14: Coupled cluster CCSD energy : -109.1630824477961852
Iter. 15: Coupled cluster CCSD energy : -109.1630824492721388
CCSD energy converged to within 0.10D-07 is -109.163082449272
Final 2-norm of the CC vector function: 2.51003063D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7830412909
Total RSTAR energy: -109.2169067440
Total CCSD energy: -109.1630824493
+--------------------------------------------+
! 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 0.4128360460 11.2338402641
2 0.4797814775 13.0555181210
3 0.5582281899 15.1901617516
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.750246403247118
@@ 1 2 -108.683300971775367
@@ 1 3 -108.604854259393960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5585 %
Double Excitation Contribution : 99.4415 %
||T1||/||T2|| : 0.0749
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 | | 0.045024 |
| 3 3 | 1 1 | 13 | | 0.045025 |
| 5 5 | 1 1 | 15 | | -0.030258 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.388332 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.388333 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.014946
Printed all double excitations greater than 0.199441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0555 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 | 0.284421 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568856 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284420 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284424 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568858 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
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 : 15.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1226 %
Double Excitation Contribution : 99.8774 %
||T1||/||T2|| : 0.0350
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 | | -0.023326 |
| 2 2 | 2 1 | 12 | | 0.007894 |
| 3 3 | 1 1 | 13 | | 0.023326 |
| 3 3 | 2 1 | 14 | | -0.007894 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.691521 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.691521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.007004
Printed all double excitations greater than 0.199877
--------------------------
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 0.4117250853 11.2036094852
2 0.6094346181 16.5835595429
3 0.6137835365 16.7018996327
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.751357363962185
@@ 1 2 -108.553647831210924
@@ 1 3 -108.549298912800737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1254 %
Double Excitation Contribution (+/-): 0.0470 % / 99.8275 %
||T1||/||T2|| : 0.0354
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 | | -0.024320 |
| 3 3 | 1 1 | 13 | | 0.024320 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.007083
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5810 %
Double Excitation Contribution (+/-): 7.2550 % / 86.1640 %
||T1||/||T2|| : 0.2654
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 | | 0.173141 |
| 2 2 | 2 1 | 12 | | -0.053561 |
| 3 3 | 1 1 | 13 | | -0.173141 |
| 3 3 | 2 1 | 14 | | 0.053561 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.893576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.051307
Printed all double excitations greater than 0.193307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6267 %
Double Excitation Contribution (+/-): 83.2678 % / 10.1055 %
||T1||/||T2|| : 0.2664
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 | | 0.146495 |
| 3 3 | 1 1 | 13 | | 0.146495 |
| 5 5 | 1 1 | 15 | | 0.136090 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.195556 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.195556 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.871181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.051485
Printed all double excitations greater than 0.193260
*******************************************************************************
--------------------------
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
2 6.47049337D-01 8.29721349D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 6.47049337D-01-8.29721349D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.44033828
2 0.64704934
3 0.64704934
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00829721
3 -0.00829721
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4349774097 11.8363374177
2 0.5698867981 15.5074086196
3 0.6081857234 16.5495753898
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.728105039582488
@@ 2 2 -108.593195651162105
@@ 2 3 -108.554896725897663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5298 %
Double Excitation Contribution : 45.4702 %
||T1||/||T2|| : 1.0951
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 | | 0.731337 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.512737 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.184514 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.335042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.147689
Printed all double excitations greater than 0.134863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8604 %
Double Excitation Contribution : 65.1396 %
||T1||/||T2|| : 0.7316
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 | | 0.586112 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.290903 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.371280 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.596492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.118085
Printed all double excitations greater than 0.161418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5207 %
Double Excitation Contribution : 90.4793 %
||T1||/||T2|| : 0.3244
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 | | 0.301445 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493803 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212745 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.752368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.061711
Printed all double excitations greater than 0.190241
*******************************************************************************
--------------------------
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 0.3830644423 10.4237137166
2 0.4663025053 12.6887366300
3 0.5283419072 14.3769146305
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.780018006972071
@@ 2 2 -108.696779943964714
@@ 2 3 -108.634740542092999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7772 %
Double Excitation Contribution (+/-): 0.1151 % / 4.1076 %
||T1||/||T2|| : 4.7625
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 | | 0.971128 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.044388 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051715 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.128844 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.094025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5918 %
Double Excitation Contribution (+/-): 13.7607 % / 84.6475 %
||T1||/||T2|| : 0.1272
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 | | -0.097421 |
| 2 1 | 2 2 | 4 | | 0.028514 |
| 6 5 | 1 1 | 11 | | -0.062833 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.611685 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.362651 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.654166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.025233
Printed all double excitations greater than 0.198402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7178 %
Double Excitation Contribution (+/-): 37.8568 % / 48.4253 %
||T1||/||T2|| : 0.3987
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 | | 0.366413 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.604370 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.524086 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.426278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.074075
Printed all double excitations greater than 0.185776
*******************************************************************************
--------------------------
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
2 6.47048939D-01 8.30057210D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 6.47048939D-01-8.30057210D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.44033837
2 0.64704894
3 0.64704894
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00830057
3 -0.00830057
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4349774097 11.8363374191
2 0.5698867976 15.5074086063
3 0.6081857233 16.5495753870
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.728105039532650
@@ 3 2 -108.593195651648571
@@ 3 3 -108.554896725997651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5298 %
Double Excitation Contribution : 45.4702 %
||T1||/||T2|| : 1.0951
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 | | 0.731337 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.184514 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.512738 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.335041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.147689
Printed all double excitations greater than 0.134863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8604 %
Double Excitation Contribution : 65.1396 %
||T1||/||T2|| : 0.7316
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 | | 0.586112 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.290935 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.596460 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.371312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.118085
Printed all double excitations greater than 0.161418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5207 %
Double Excitation Contribution : 90.4793 %
||T1||/||T2|| : 0.3244
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 | | 0.301445 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212680 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493739 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.752432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.061711
Printed all double excitations greater than 0.190241
*******************************************************************************
--------------------------
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 0.3830644556 10.4237140783
2 0.4663024959 12.6887363738
3 0.5283419364 14.3769154244
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.780017993679408
@@ 3 2 -108.696779953379888
@@ 3 3 -108.634740512916721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7772 %
Double Excitation Contribution (+/-): 0.1151 % / 4.1076 %
||T1||/||T2|| : 4.7625
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 | | 0.971128 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.128841 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.044388 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051717 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.094028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5919 %
Double Excitation Contribution (+/-): 13.7608 % / 84.6474 %
||T1||/||T2|| : 0.1272
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 | | -0.097422 |
| 3 1 | 2 2 | 4 | | 0.028513 |
| 7 5 | 1 1 | 11 | | -0.062836 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.611839 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.362651 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.654011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.025234
Printed all double excitations greater than 0.198402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7180 %
Double Excitation Contribution (+/-): 37.8568 % / 48.4253 %
||T1||/||T2|| : 0.3987
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 | | 0.366414 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.523654 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.604369 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.426709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.074076
Printed all double excitations greater than 0.185776
*******************************************************************************
--------------------------
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 0.4797813190 13.0555138071
2 0.5582282257 15.1901627264
3 0.5716390977 15.5550911170
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.683301130307783
@@ 4 2 -108.604854223569419
@@ 4 3 -108.591443351571755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0555 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 | 0.494339 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494338 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494339 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
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 : 15.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0623 %
Double Excitation Contribution : 99.9377 %
||T1||/||T2|| : 0.0250
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 | | -0.016629 |
| 2 3 | 2 1 | 6 | | 0.005630 |
| 3 2 | 1 1 | 3 | | -0.016629 |
| 3 2 | 2 1 | 4 | | 0.005630 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.465114 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.520874 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.520874 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.465114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.004993
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4481 %
Double Excitation Contribution : 97.5519 %
||T1||/||T2|| : 0.1584
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 | | 0.104939 |
| 2 3 | 2 1 | 6 | | -0.034491 |
| 3 2 | 1 1 | 3 | | 0.104939 |
| 3 2 | 2 1 | 4 | | -0.034491 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.269733 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.477683 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.437161 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.437161 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.477684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.031293
Printed all double excitations greater than 0.197537
*******************************************************************************
--------------------------
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 0.4117250886 11.2036095742
2 0.4711885113 12.8216916151
3 0.5787219501 15.7478253337
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.751357360692197
@@ 4 2 -108.691893938016406
@@ 4 3 -108.584360499218036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1254 %
Double Excitation Contribution (+/-): 0.0470 % / 99.8275 %
||T1||/||T2|| : 0.0354
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 | | 0.024319 |
| 3 2 | 1 1 | 3 | | 0.024320 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.488318 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.495919 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495919 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.488318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.007083
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4491 %
Double Excitation Contribution (+/-): 0.1149 % / 99.4359 %
||T1||/||T2|| : 0.0672
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 | | -0.045762 |
| 3 2 | 1 1 | 3 | | 0.045762 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480296 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.501288 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.501286 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.480296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.013403
Printed all double excitations greater than 0.199550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2190 %
Double Excitation Contribution (+/-): 2.2473 % / 95.5337 %
||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 3 | 1 1 | 5 | | -0.099217 |
| 2 3 | 2 1 | 6 | | 0.035369 |
| 3 2 | 1 1 | 3 | | 0.099215 |
| 3 2 | 2 1 | 4 | | -0.035372 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.788886 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.251356 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.260424 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.260439 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.251371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.029792
Printed all double excitations greater than 0.197769
*******************************************************************************
--------------------------
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 0.2550808746 6.9411036838
2 0.4303488154 11.7103869605
3 0.7002563735 19.0549452250
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.908001574657206
@@ 5 2 -108.732733633857947
@@ 5 3 -108.462826075764440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2206 %
Double Excitation Contribution : 3.7794 %
||T1||/||T2|| : 5.0457
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 | | 0.690159 |
| 7 3 | 1 1 | 16 | | -0.690159 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040341 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.060457 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.060457 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040341 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.050532 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.057515 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.050532 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.057515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4972 %
Double Excitation Contribution : 3.5028 %
||T1||/||T2|| : 5.2487
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 | | -0.548186 |
| 6 2 | 1 1 | 13 | | 0.557891 |
| 7 3 | 1 1 | 16 | | 0.557891 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.040830 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.045754 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.045754 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.054193 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7104 %
Double Excitation Contribution : 7.2896 %
||T1||/||T2|| : 3.5663
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 | | 0.806091 |
| 6 2 | 1 1 | 13 | | 0.314019 |
| 7 3 | 1 1 | 16 | | 0.314019 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.058257 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.067782 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.094060 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.094060 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075387 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.074409 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075387 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.074409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.053998
*******************************************************************************
--------------------------
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 0.1214994412 3.3061679765
2 0.1834560238 4.9920923490
3 0.5025910565 13.6761983386
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.041583008046302
@@ 5 2 -108.979626425479978
@@ 5 3 -108.660491392784095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5023 %
Double Excitation Contribution (+/-): 0.1420 % / 0.3557 %
||T1||/||T2|| : 14.1400
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 | | 0.697967 |
| 7 3 | 1 1 | 16 | | 0.697967 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014687 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4379 %
Double Excitation Contribution (+/-): 0.0775 % / 0.4846 %
||T1||/||T2|| : 13.3006
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 | | -0.700103 |
| 7 3 | 1 1 | 16 | | 0.700103 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.018038 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.018038 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015369 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5275 %
Double Excitation Contribution (+/-): 0.2045 % / 1.2680 %
||T1||/||T2|| : 8.1799
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 | | 0.968513 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.042271 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.042271 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.035732 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.035732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024270
*******************************************************************************
--------------------------
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 0.2441172642 6.6427686698
2 0.5674300278 15.4405564997
3 0.7055867184 19.1999912890
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.918965185022358
@@ 6 2 -108.595652421435815
@@ 6 3 -108.457495730827631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2923 %
Double Excitation Contribution : 5.7077 %
||T1||/||T2|| : 4.0645
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 | | 0.965287 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066447 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.144189 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.085135 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1237 %
Double Excitation Contribution : 4.8763 %
||T1||/||T2|| : 4.4167
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 | | 0.950408 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.112192 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195063
Printed all double excitations greater than 0.044165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0484 %
Double Excitation Contribution : 53.9516 %
||T1||/||T2|| : 0.9239
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 | | -0.155210 |
| 6 1 | 1 1 | 1 | | 0.639120 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.541784 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.187492 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.402172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.135718
Printed all double excitations greater than 0.146904
*******************************************************************************
--------------------------
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 0.1972861226 5.3684284805
2 0.5133068865 13.9677909073
3 0.6898023576 18.7704769822
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.965796326705203
@@ 6 2 -108.649775562729488
@@ 6 3 -108.473280091650963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7953 %
Double Excitation Contribution (+/-): 0.2012 % / 1.0035 %
||T1||/||T2|| : 9.0558
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 | | 0.986752 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033275 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023512 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050982 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.024431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0311 %
Double Excitation Contribution (+/-): 0.1031 % / 0.8657 %
||T1||/||T2|| : 10.1101
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 | | 0.963509 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.039471 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020814 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.6525 %
Double Excitation Contribution (+/-): 6.7679 % / 50.5796 %
||T1||/||T2|| : 0.8624
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 | | 0.635250 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.398318 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.250689 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.548659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.130618
Printed all double excitations greater than 0.151456
*******************************************************************************
--------------------------
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 0.2441172642 6.6427686698
2 0.5674300278 15.4405564997
3 0.7055867184 19.1999912890
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.918965185022358
@@ 7 2 -108.595652421435815
@@ 7 3 -108.457495730827631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2923 %
Double Excitation Contribution : 5.7077 %
||T1||/||T2|| : 4.0645
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 | | 0.965287 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066447 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.085135 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.144189 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1237 %
Double Excitation Contribution : 4.8763 %
||T1||/||T2|| : 4.4167
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 | | 0.950408 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.112192 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195063
Printed all double excitations greater than 0.044165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0484 %
Double Excitation Contribution : 53.9516 %
||T1||/||T2|| : 0.9239
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 | | -0.155210 |
| 7 1 | 1 1 | 1 | | 0.639120 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.187492 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.541784 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.402172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.135718
Printed all double excitations greater than 0.146904
*******************************************************************************
--------------------------
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 0.1972861226 5.3684284805
2 0.5133068865 13.9677909073
3 0.6898023576 18.7704769822
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.965796326705217
@@ 7 2 -108.649775562729488
@@ 7 3 -108.473280091650963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7953 %
Double Excitation Contribution (+/-): 0.2012 % / 1.0035 %
||T1||/||T2|| : 9.0558
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 | | 0.986752 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.024431 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050982 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023512 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0311 %
Double Excitation Contribution (+/-): 0.1031 % / 0.8657 %
||T1||/||T2|| : 10.1101
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 | | 0.963509 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.039471 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020814 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.033216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.6525 %
Double Excitation Contribution (+/-): 6.7679 % / 50.5796 %
||T1||/||T2|| : 0.8624
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 | | 0.635250 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.250689 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.398318 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.548659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.130618
Printed all double excitations greater than 0.151456
*******************************************************************************
--------------------------
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 0.2346073657 6.3839911678
2 0.2550811057 6.9411099712
3 0.9386455477 25.5418446350
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.928475083525512
@@ 8 2 -108.908001343597476
@@ 8 3 -108.224436901587623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6063 %
Double Excitation Contribution : 2.3937 %
||T1||/||T2|| : 6.3857
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 | | -0.694685 |
| 7 2 | 1 1 | 3 | | 0.694684 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.031968 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.031969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2205 %
Double Excitation Contribution : 3.7795 %
||T1||/||T2|| : 5.0457
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 | | 0.690161 |
| 7 2 | 1 1 | 3 | | 0.690158 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.050553 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.057511 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.050552 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.057511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0826 %
Double Excitation Contribution : 99.9174 %
||T1||/||T2|| : 0.0287
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 | | -0.014720 |
| 6 3 | 2 1 | 7 | | 0.013805 |
| 7 2 | 1 1 | 3 | | 0.014720 |
| 7 2 | 2 1 | 4 | | -0.013803 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.682149 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.682148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.005747
Printed all double excitations greater than 0.199917
*******************************************************************************
--------------------------
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 0.1834559470 4.9920902583
2 0.2198472022 5.9823466852
3 0.7507773346 20.4296905068
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.979626502312541
@@ 8 2 -108.943235247121251
@@ 8 3 -108.412305114712169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4379 %
Double Excitation Contribution (+/-): 0.0775 % / 0.4846 %
||T1||/||T2|| : 13.3006
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 | | 0.700105 |
| 7 2 | 1 1 | 3 | | 0.700102 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015365 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0378 %
Double Excitation Contribution (+/-): 0.0957 % / 0.8665 %
||T1||/||T2|| : 10.1452
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 | | 0.699687 |
| 7 2 | 1 1 | 3 | | -0.699686 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.025107 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.028751 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.025107 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.028751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4297 %
Double Excitation Contribution (+/-): 0.3422 % / 98.2282 %
||T1||/||T2|| : 0.1204
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 | | 0.050221 |
| 8 1 | 1 2 | 2 | | -0.107561 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690358 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.023914
Printed all double excitations greater than 0.198565
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 : -109.1630824492721388
Iter. 1: Coupled cluster CC3 energy : -109.1945233233744403
Iter. 2: Coupled cluster CC3 energy : -109.1874788246905297
Iter. 3: Coupled cluster CC3 energy : -109.1886107228698251
Iter. 4: Coupled cluster CC3 energy : -109.1888453826876173
Iter. 5: Coupled cluster CC3 energy : -109.1889579111488189
Iter. 6: Coupled cluster CC3 energy : -109.1890077341790004
Iter. 7: Coupled cluster CC3 energy : -109.1890242690916040
Iter. 8: Coupled cluster CC3 energy : -109.1890252211659629
Iter. 9: Coupled cluster CC3 energy : -109.1890254212854927
Iter. 10: Coupled cluster CC3 energy : -109.1890253967762732
Iter. 11: Coupled cluster CC3 energy : -109.1890254776081832
Iter. 12: Coupled cluster CC3 energy : -109.1890254897559629
Iter. 13: Coupled cluster CC3 energy : -109.1890255069997409
Iter. 14: Coupled cluster CC3 energy : -109.1890255101564406
CC3 energy converged to within 0.10D-07 is -109.189025510156
Final 2-norm of the CC vector function: 2.49378940D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7830412909
Total RSTAR energy: -109.1630824493
Total CC3 energy: -109.1890255102
+--------------------------------------------+
! 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= 0.558228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3497022109 9.5158812191
2 0.4258149283 11.5870136169
3 0.4864928919 13.2381449977
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.839323299286391
@@ 1 2 -108.763210581835011
@@ 1 3 -108.702532618226982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4051 %
Double Excitation Contribution : 99.5949 %
||T1||/||T2|| : 0.0638
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 | | 0.039799 |
| 2 2 | 2 1 | 12 | | -0.013526 |
| 3 3 | 1 1 | 13 | | 0.039799 |
| 3 3 | 2 1 | 14 | | -0.013526 |
| 5 5 | 1 1 | 15 | | -0.017909 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385643 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385643 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.012730
Printed all double excitations greater than 0.199594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5870 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 | 0.284424 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568858 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284424 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284428 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568863 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
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 : 13.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0791 %
Double Excitation Contribution : 99.9209 %
||T1||/||T2|| : 0.0281
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 | | -0.015038 |
| 2 2 | 1 1 | 11 | | 0.015386 |
| 2 2 | 2 1 | 12 | | -0.006569 |
| 3 3 | 1 1 | 13 | | -0.015386 |
| 3 3 | 2 1 | 14 | | 0.006569 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.269954 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.269954 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.611071 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.611071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.005626
Printed all double excitations greater than 0.199921
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= 0.486493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351490 9.564535
2 0.427401 11.630175
3 0.489040 13.307456
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= 0.489040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351430 9.562904
2 0.427346 11.628679
3 0.488955 13.305131
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.700070932825710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4094 %
Double Excitation Contribution : 99.5906 %
||T1||/||T2|| : 0.0641
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 | | 0.039970 |
| 2 2 | 2 1 | 12 | | -0.013565 |
| 3 3 | 1 1 | 13 | | 0.039970 |
| 3 3 | 2 1 | 14 | | -0.013565 |
| 5 5 | 1 1 | 15 | | -0.018288 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385702 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385702 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.012797
Printed all double excitations greater than 0.199590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6287 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 | 0.284427 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568852 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284427 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284427 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568848 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
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 : 13.3051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0728 %
Double Excitation Contribution : 99.9272 %
||T1||/||T2|| : 0.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | -0.014349 |
| 2 2 | 1 1 | 11 | | 0.014802 |
| 2 2 | 2 1 | 12 | | -0.006261 |
| 3 3 | 1 1 | 13 | | -0.014802 |
| 3 3 | 2 1 | 14 | | 0.006261 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.256606 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.256606 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.618297 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.618297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.005397
Printed all double excitations greater than 0.199927
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= 0.427346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352911 9.603191
2 0.428656 11.664328
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= 0.428656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352881 9.602383
2 0.428629 11.663586
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.760396586035938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4126 %
Double Excitation Contribution : 99.5874 %
||T1||/||T2|| : 0.0644
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 | | 0.040099 |
| 2 2 | 2 1 | 12 | | -0.013596 |
| 3 3 | 1 1 | 13 | | 0.040099 |
| 3 3 | 2 1 | 14 | | -0.013596 |
| 5 5 | 1 1 | 15 | | -0.018558 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385741 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385741 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.012847
Printed all double excitations greater than 0.199587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6636 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 | 0.284426 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568848 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284426 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284426 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568844 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
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= 0.352881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354620 9.649695
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354582 9.648669
Converged root to diff. 0.000038 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.834443429725326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4166 %
Double Excitation Contribution : 99.5834 %
||T1||/||T2|| : 0.0647
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 | | 0.040253 |
| 2 2 | 2 1 | 12 | | -0.013633 |
| 3 3 | 1 1 | 13 | | 0.040253 |
| 3 3 | 2 1 | 14 | | -0.013633 |
| 5 5 | 1 1 | 15 | | -0.018943 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385786 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385786 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.012909
Printed all double excitations greater than 0.199583
--------------------------
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= 0.613784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3509280653 9.5492384138
2 0.5332889468 14.5115304255
3 0.5341585804 14.5351943608
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.838097444897187
@@ 1 2 -108.655736563386768
@@ 1 3 -108.654866929737878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1130 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8407 %
||T1||/||T2|| : 0.0336
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 | | -0.023140 |
| 3 3 | 1 1 | 13 | | 0.023140 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006724
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6090 %
Double Excitation Contribution (+/-): 86.5285 % / 10.8625 %
||T1||/||T2|| : 0.1637
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 | | 0.078264 |
| 2 2 | 2 1 | 12 | | -0.032726 |
| 3 3 | 1 1 | 13 | | 0.078264 |
| 3 3 | 2 1 | 14 | | -0.032726 |
| 5 5 | 1 1 | 15 | | 0.104622 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204471 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.204471 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.885670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.032305
Printed all double excitations greater than 0.197374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9215 %
Double Excitation Contribution (+/-): 7.7723 % / 89.3062 %
||T1||/||T2|| : 0.1735
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 | | 0.112385 |
| 2 2 | 2 1 | 12 | | -0.044066 |
| 3 3 | 1 1 | 13 | | -0.112385 |
| 3 3 | 2 1 | 14 | | 0.044066 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.909546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.034185
Printed all double excitations greater than 0.197057
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= 0.534159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352913 9.603264
2 0.536039 14.586367
3 0.536715 14.604761
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= 0.536715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352851 9.601568
2 0.535954 14.584059
3 0.536642 14.602782
Converged root to diff. 0.000073 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.652383141153464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1135 %
Double Excitation Contribution (+/-): 0.0462 % / 99.8403 %
||T1||/||T2|| : 0.0337
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 | | -0.023183 |
| 3 3 | 1 1 | 13 | | 0.023183 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006737
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6930 %
Double Excitation Contribution (+/-): 86.4588 % / 10.8482 %
||T1||/||T2|| : 0.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.080412 |
| 2 2 | 2 1 | 12 | | -0.032982 |
| 3 3 | 1 1 | 13 | | 0.080412 |
| 3 3 | 2 1 | 14 | | -0.032982 |
| 5 5 | 1 1 | 15 | | 0.105161 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204323 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.204323 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.885348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.032821
Printed all double excitations greater than 0.197289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0213 %
Double Excitation Contribution (+/-): 7.7564 % / 89.2223 %
||T1||/||T2|| : 0.1765
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 | | 0.114479 |
| 2 2 | 2 1 | 12 | | -0.044334 |
| 3 3 | 1 1 | 13 | | -0.114479 |
| 3 3 | 2 1 | 14 | | 0.044334 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.909170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.034764
Printed all double excitations greater than 0.196956
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= 0.535954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352870 9.602073
2 0.535978 14.584705
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.653047446995302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1135 %
Double Excitation Contribution (+/-): 0.0462 % / 99.8403 %
||T1||/||T2|| : 0.0337
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 | | -0.023183 |
| 3 3 | 1 1 | 13 | | 0.023183 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006737
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6930 %
Double Excitation Contribution (+/-): 86.4588 % / 10.8482 %
||T1||/||T2|| : 0.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.080412 |
| 2 2 | 2 1 | 12 | | -0.032982 |
| 3 3 | 1 1 | 13 | | 0.080412 |
| 3 3 | 2 1 | 14 | | -0.032982 |
| 5 5 | 1 1 | 15 | | 0.105161 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204323 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.204323 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.885348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.032821
Printed all double excitations greater than 0.197289
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357074 9.716483
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356983 9.713991
Converged root to diff. 0.000092 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.832042910239821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1142 %
Double Excitation Contribution (+/-): 0.0462 % / 99.8397 %
||T1||/||T2|| : 0.0338
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 | | -0.023257 |
| 3 3 | 1 1 | 13 | | 0.023257 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006757
Printed all double excitations greater than 0.199886
*******************************************************************************
--------------------------
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= 0.608186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3828295755 10.4173226645
2 0.5065691048 13.7844465389
3 0.5360571453 14.5868569388
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.806195934705897
@@ 2 2 -108.682456405383817
@@ 2 3 -108.652968364873374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8932 %
Double Excitation Contribution : 73.1068 %
||T1||/||T2|| : 0.6065
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 | | 0.511737 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.637721 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216378 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.483794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.103717
Printed all double excitations greater than 0.171005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7124 %
Double Excitation Contribution : 77.2876 %
||T1||/||T2|| : 0.5421
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 | | 0.472098 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210192 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.704982 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.425326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.095315
Printed all double excitations greater than 0.175827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5158 %
Double Excitation Contribution : 56.4842 %
||T1||/||T2|| : 0.8777
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 | | 0.654371 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.357117 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.297584 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.496580 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.157344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.131933
Printed all double excitations greater than 0.150312
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= 0.536057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385001 10.476411
2 0.470111 12.792365
3 0.508755 13.843934
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= 0.508755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385784 10.497720
2 0.471065 12.818334
3 0.509548 13.865496
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= 0.509548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385760 10.497061
2 0.471038 12.817585
3 0.509529 13.864982
Converged root to diff. 0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.679496772207500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8829 %
Double Excitation Contribution : 72.1171 %
||T1||/||T2|| : 0.6218
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 | | 0.521199 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.633904 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215294 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.479129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.105609
Printed all double excitations greater than 0.169844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||T1||/||T2|| : 0.0176
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 | | 0.012443 |
| 4 3 | 1 1 | 10 | | 0.012443 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493563 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.493564 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493563 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.493562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003519
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5574 %
Double Excitation Contribution : 75.4426 %
||T1||/||T2|| : 0.5705
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 | | 0.491108 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.187397 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.690675 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.435940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.099111
Printed all double excitations greater than 0.173715
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= 0.471038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386825 10.526043
2 0.472351 12.853326
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= 0.472351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386788 10.525046
2 0.472307 12.852121
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.716718735250979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2415 %
Double Excitation Contribution : 71.7585 %
||T1||/||T2|| : 0.6273
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 | | 0.524585 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.632476 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.214892 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.477462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.106286
Printed all double excitations greater than 0.169421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||T1||/||T2|| : 0.0176
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 | | 0.012460 |
| 4 3 | 1 1 | 10 | | 0.012460 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493537 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.493537 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493538 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.493538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003524
Printed all double excitations greater than 0.199969
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389047 10.586506
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388990 10.584962
Converged root to diff. 0.000057 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.800035318580541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0067 %
Double Excitation Contribution : 70.9933 %
||T1||/||T2|| : 0.6392
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 | | 0.531739 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.629525 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.214130 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.473720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.107716
Printed all double excitations greater than 0.168515
*******************************************************************************
--------------------------
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= 0.528342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3671404343 9.9903994169
2 0.3845093929 10.4630328215
3 0.4446246767 12.0988529059
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.821885075850915
@@ 2 2 -108.804516117296032
@@ 2 3 -108.744400833493742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1209 %
Double Excitation Contribution (+/-): 0.1700 % / 18.7091 %
||T1||/||T2|| : 2.0729
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 | | 0.893556 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.220174 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.335554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.180134
Printed all double excitations greater than 0.086900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2555 %
Double Excitation Contribution (+/-): 18.4253 % / 66.3192 %
||T1||/||T2|| : 0.4243
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 | | -0.377918 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.595898 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.421400 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.217955 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.477069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.078117
Printed all double excitations greater than 0.184114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9783 %
Double Excitation Contribution (+/-): 22.7692 % / 25.2524 %
||T1||/||T2|| : 1.0404
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 | | 0.715065 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.470349 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.313264 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.355659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.144192
Printed all double excitations greater than 0.138595
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= 0.444625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368577 10.029483
2 0.387351 10.540349
3 0.447273 12.170917
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= 0.447273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368541 10.028515
2 0.387267 10.538059
3 0.447192 12.168710
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.741833614352743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6962 %
Double Excitation Contribution (+/-): 0.1530 % / 17.1508 %
||T1||/||T2|| : 2.1861
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 | | 0.902242 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.217910 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.317151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.181875
Printed all double excitations greater than 0.083196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2951 %
Double Excitation Contribution (+/-): 18.1433 % / 68.5616 %
||T1||/||T2|| : 0.3916
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 | | -0.076910 |
| 6 5 | 1 1 | 11 | | -0.351024 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.601658 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.418075 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.203715 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.498191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.072925
Printed all double excitations greater than 0.186231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.7678 %
Double Excitation Contribution (+/-): 23.6825 % / 26.5496 %
||T1||/||T2|| : 0.9954
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 | | 0.699692 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.479680 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.327256 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.362403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.141093
Printed all double excitations greater than 0.141749
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= 0.387267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369468 10.053722
2 0.389198 10.590609
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= 0.389198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369457 10.053430
2 0.389142 10.589081
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.799883936926165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6651 %
Double Excitation Contribution (+/-): 0.1455 % / 16.1893 %
||T1||/||T2|| : 2.2632
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 | | 0.907544 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.215993 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.305273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.182937
Printed all double excitations greater than 0.080833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1189 %
Double Excitation Contribution (+/-): 17.9282 % / 69.9529 %
||T1||/||T2|| : 0.3713
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 | | -0.078028 |
| 6 5 | 1 1 | 11 | | -0.333841 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.604912 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.415529 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.194458 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.511171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.069624
Printed all double excitations greater than 0.187490
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369731 10.060894
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369730 10.060861
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 -108.819295667076858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9568 %
Double Excitation Contribution (+/-): 0.1430 % / 15.9002 %
||T1||/||T2|| : 2.2876
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 | | 0.909133 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.215530 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.301547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.183256
Printed all double excitations greater than 0.080108
*******************************************************************************
--------------------------
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= 0.608186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3828295752 10.4173226579
2 0.5065690105 13.7844439732
3 0.5360584017 14.5868911265
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.806195934949557
@@ 3 2 -108.682456499671133
@@ 3 3 -108.652967108497890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8932 %
Double Excitation Contribution : 73.1068 %
||T1||/||T2|| : 0.6065
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 | | 0.511737 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216378 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.637720 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.483794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.103717
Printed all double excitations greater than 0.171005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7126 %
Double Excitation Contribution : 77.2874 %
||T1||/||T2|| : 0.5421
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 | | 0.472101 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.210153 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.425287 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.705020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.095316
Printed all double excitations greater than 0.175826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5177 %
Double Excitation Contribution : 56.4823 %
||T1||/||T2|| : 0.8778
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 | | 0.654385 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.297240 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.356786 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.157692 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.496888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.131936
Printed all double excitations greater than 0.150309
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= 0.536058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385001 10.476403
2 0.470111 12.792364
3 0.508755 13.843930
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= 0.508755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385784 10.497720
2 0.471065 12.818334
3 0.509548 13.865496
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= 0.509548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385760 10.497060
2 0.471038 12.817585
3 0.509529 13.864982
Converged root to diff. 0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.679496777528470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8829 %
Double Excitation Contribution : 72.1171 %
||T1||/||T2|| : 0.6218
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 | | 0.521199 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215294 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.633904 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.479129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.105609
Printed all double excitations greater than 0.169844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||T1||/||T2|| : 0.0176
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 | | 0.012443 |
| 4 2 | 1 1 | 5 | | -0.012443 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493562 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493564 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493564 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003519
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5575 %
Double Excitation Contribution : 75.4425 %
||T1||/||T2|| : 0.5705
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 | | 0.491108 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.187397 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.435940 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.690675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.099111
Printed all double excitations greater than 0.173715
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= 0.471038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386825 10.526043
2 0.472351 12.853326
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= 0.472351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386788 10.525046
2 0.472307 12.852121
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.716718735278221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2415 %
Double Excitation Contribution : 71.7585 %
||T1||/||T2|| : 0.6273
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 | | 0.524585 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.214892 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.632476 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.477462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.106286
Printed all double excitations greater than 0.169421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||T1||/||T2|| : 0.0176
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 | | 0.012460 |
| 4 2 | 1 1 | 5 | | -0.012460 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493537 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493538 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493538 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.003524
Printed all double excitations greater than 0.199969
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389047 10.586506
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388990 10.584962
Converged root to diff. 0.000057 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.800035318566430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0067 %
Double Excitation Contribution : 70.9933 %
||T1||/||T2|| : 0.6392
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 | | 0.531739 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.214130 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.629525 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.473720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.107716
Printed all double excitations greater than 0.168515
*******************************************************************************
--------------------------
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= 0.528342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3671404153 9.9903988995
2 0.3845093944 10.4630328627
3 0.4446246432 12.0988519954
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.821885094865024
@@ 3 2 -108.804516115781993
@@ 3 3 -108.744400866955289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1209 %
Double Excitation Contribution (+/-): 0.1700 % / 18.7091 %
||T1||/||T2|| : 2.0729
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 | | 0.893556 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.220156 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.335572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.180134
Printed all double excitations greater than 0.086900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2553 %
Double Excitation Contribution (+/-): 18.4253 % / 66.3194 %
||T1||/||T2|| : 0.4243
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 | | -0.377915 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.217854 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.595998 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.421400 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.476971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.078116
Printed all double excitations greater than 0.184114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9783 %
Double Excitation Contribution (+/-): 22.7692 % / 25.2525 %
||T1||/||T2|| : 1.0404
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 | | 0.715065 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.312886 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.470350 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.356038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.144192
Printed all double excitations greater than 0.138595
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= 0.444625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368577 10.029483
2 0.387351 10.540349
3 0.447273 12.170917
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= 0.447273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368541 10.028515
2 0.387267 10.538060
3 0.447192 12.168711
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.741833584050596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6962 %
Double Excitation Contribution (+/-): 0.1530 % / 17.1508 %
||T1||/||T2|| : 2.1861
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 | | 0.902242 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.217906 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.317154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.181875
Printed all double excitations greater than 0.083196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2953 %
Double Excitation Contribution (+/-): 18.1433 % / 68.5614 %
||T1||/||T2|| : 0.3916
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 | | -0.076910 |
| 7 5 | 1 1 | 11 | | -0.351027 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.203656 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.601717 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.418075 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.498130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.072925
Printed all double excitations greater than 0.186231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.7679 %
Double Excitation Contribution (+/-): 23.6825 % / 26.5495 %
||T1||/||T2|| : 0.9954
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 | | 0.699693 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.326812 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.479680 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.362847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.141093
Printed all double excitations greater than 0.141749
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= 0.387267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369468 10.053722
2 0.389198 10.590609
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= 0.389198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369457 10.053430
2 0.389142 10.589081
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.799883937171899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6651 %
Double Excitation Contribution (+/-): 0.1455 % / 16.1893 %
||T1||/||T2|| : 2.2632
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 | | 0.907544 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215999 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.305266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.182937
Printed all double excitations greater than 0.080833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1189 %
Double Excitation Contribution (+/-): 17.9282 % / 69.9529 %
||T1||/||T2|| : 0.3713
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 | | -0.078028 |
| 7 5 | 1 1 | 11 | | -0.333841 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.194448 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.604922 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.415529 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.511161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.069624
Printed all double excitations greater than 0.187490
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369731 10.060894
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369730 10.060861
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 -108.819295666940121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9568 %
Double Excitation Contribution (+/-): 0.1430 % / 15.9002 %
||T1||/||T2|| : 2.2876
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 | | 0.909133 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215529 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.301548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.183256
Printed all double excitations greater than 0.080108
*******************************************************************************
--------------------------
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= 0.571639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4255113765 11.5787535514
2 0.4859956782 13.2246151243
3 0.5059883024 13.7686421032
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.763514133665524
@@ 4 2 -108.703029831940498
@@ 4 3 -108.683037207726272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5788 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 | 0.494350 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494350 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494350 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
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 : 13.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0411 %
Double Excitation Contribution : 99.9589 %
||T1||/||T2|| : 0.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.011078 |
| 2 3 | 2 1 | 6 | | -0.004740 |
| 3 2 | 1 1 | 3 | | 0.011078 |
| 3 2 | 2 1 | 4 | | -0.004740 |
| 4 1 | 1 2 | 2 | | 0.010847 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.389553 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.560257 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.311024 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.311024 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.560257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.004053
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6720 %
Double Excitation Contribution : 99.3280 %
||T1||/||T2|| : 0.0823
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 | | 0.052998 |
| 2 3 | 2 1 | 6 | | -0.020130 |
| 3 2 | 1 1 | 3 | | 0.052998 |
| 3 2 | 2 1 | 4 | | -0.020130 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.579771 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.548133 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.548133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.016396
Printed all double excitations greater than 0.199327
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= 0.505988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426977 11.618633
2 0.488366 13.289127
3 0.507859 13.819539
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= 0.507859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426936 11.617516
2 0.488301 13.287355
3 0.507806 13.818111
Converged root to diff. 0.000052 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.681219243462706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6175 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 | 0.494346 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494346 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494346 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
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 : 13.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0382 %
Double Excitation Contribution : 99.9618 %
||T1||/||T2|| : 0.0195
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 | | 0.010718 |
| 2 3 | 2 1 | 6 | | -0.004543 |
| 3 2 | 1 1 | 3 | | 0.010718 |
| 3 2 | 2 1 | 4 | | -0.004543 |
| 4 1 | 1 2 | 2 | | 0.010393 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.372013 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.561827 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.318860 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.318860 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.561827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.003909
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7161 %
Double Excitation Contribution : 99.2839 %
||T1||/||T2|| : 0.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.054831 |
| 2 3 | 2 1 | 6 | | -0.020705 |
| 3 2 | 1 1 | 3 | | 0.054831 |
| 3 2 | 2 1 | 4 | | -0.020705 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.577106 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.548070 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.548070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.016924
Printed all double excitations greater than 0.199283
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= 0.488301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427361 11.629098
2 0.488979 13.305784
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= 0.488979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427347 11.628698
2 0.488956 13.305162
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.700069787962249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6287 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 | 0.494345 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494345 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494345 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
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 : 13.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0378 %
Double Excitation Contribution : 99.9622 %
||T1||/||T2|| : 0.0194
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 | | 0.010692 |
| 2 3 | 2 1 | 6 | | -0.004522 |
| 3 2 | 1 1 | 3 | | 0.010692 |
| 3 2 | 2 1 | 4 | | -0.004522 |
| 4 1 | 1 2 | 2 | | 0.010274 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.367195 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.562507 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.320433 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.320433 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.562507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.003889
Printed all double excitations greater than 0.199962
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428656 11.664317
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428628 11.663572
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.760397108133162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6636 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 | 0.494342 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494342 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494342 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
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= 0.578722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3518152398 9.5733796617
2 0.4037658062 10.9870264821
3 0.4873341909 13.2610379064
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.837210270335149
@@ 4 2 -108.785259704003550
@@ 4 3 -108.701691319286965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1133 %
Double Excitation Contribution (+/-): 0.0463 % / 99.8405 %
||T1||/||T2|| : 0.0337
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 | | 0.023164 |
| 3 2 | 1 1 | 3 | | 0.023164 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491923 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492469 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492469 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006731
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3178 %
Double Excitation Contribution (+/-): 0.1427 % / 99.5395 %
||T1||/||T2|| : 0.0565
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 | | -0.038592 |
| 3 2 | 1 1 | 3 | | 0.038592 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.499089 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.474534 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.474534 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.499089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.011275
Printed all double excitations greater than 0.199682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2779 %
Double Excitation Contribution (+/-): 0.7301 % / 98.9920 %
||T1||/||T2|| : 0.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.034065 |
| 2 3 | 2 1 | 6 | | 0.015142 |
| 3 2 | 1 1 | 3 | | 0.034065 |
| 3 2 | 2 1 | 4 | | -0.015142 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.919873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.010544
Printed all double excitations greater than 0.199722
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= 0.487334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354034 9.633747
2 0.406541 11.062534
3 0.491099 13.363475
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= 0.491099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353945 9.631322
2 0.406431 11.059541
3 0.490950 13.359420
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= 0.490950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353948 9.631418
2 0.406435 11.059659
3 0.490956 13.359581
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.698069932710865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1135 %
Double Excitation Contribution (+/-): 0.0462 % / 99.8403 %
||T1||/||T2|| : 0.0337
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 | | 0.023186 |
| 3 2 | 1 1 | 3 | | 0.023186 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491857 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492524 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492524 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006737
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3227 %
Double Excitation Contribution (+/-): 0.1405 % / 99.5367 %
||T1||/||T2|| : 0.0569
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 | | -0.038881 |
| 3 2 | 1 1 | 3 | | 0.038881 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.498329 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.476185 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.476185 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.498329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.011362
Printed all double excitations greater than 0.199677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2931 %
Double Excitation Contribution (+/-): 0.7555 % / 98.9514 %
||T1||/||T2|| : 0.0542
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 | | -0.035040 |
| 2 3 | 2 1 | 6 | | 0.015414 |
| 3 2 | 1 1 | 3 | | 0.035040 |
| 3 2 | 2 1 | 4 | | -0.015414 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.919146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.010827
Printed all double excitations greater than 0.199707
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= 0.406435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355893 9.684342
2 0.408830 11.124820
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= 0.408830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355839 9.682876
2 0.408765 11.123054
Converged root to diff. 0.000065 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.780260777828516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1138 %
Double Excitation Contribution (+/-): 0.0462 % / 99.8400 %
||T1||/||T2|| : 0.0338
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 | | 0.023223 |
| 3 2 | 1 1 | 3 | | 0.023223 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491764 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492607 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492607 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006748
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3276 %
Double Excitation Contribution (+/-): 0.1386 % / 99.5338 %
||T1||/||T2|| : 0.0573
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 | | -0.039161 |
| 3 2 | 1 1 | 3 | | 0.039161 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.497574 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.477640 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.477640 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.497574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.011446
Printed all double excitations greater than 0.199672
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357010 9.714727
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356984 9.714032
Converged root to diff. 0.000026 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.832041378312894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1141 %
Double Excitation Contribution (+/-): 0.0462 % / 99.8397 %
||T1||/||T2|| : 0.0338
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 | | 0.023254 |
| 3 2 | 1 1 | 3 | | 0.023254 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491680 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492684 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492684 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006757
Printed all double excitations greater than 0.199886
*******************************************************************************
--------------------------
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= 0.700256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2312905615 6.2937363322
2 0.3551901763 9.6652163557
3 0.6534496688 17.7812699986
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.957734948688980
@@ 5 2 -108.833835333825803
@@ 5 3 -108.535575841392486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3257 %
Double Excitation Contribution : 3.6743 %
||T1||/||T2|| : 5.1202
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 | | 0.691707 |
| 7 3 | 1 1 | 16 | | -0.691707 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040622 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039199 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039199 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040622 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060969 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.065066 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.060969 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.065066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8914 %
Double Excitation Contribution : 3.1086 %
||T1||/||T2|| : 5.5829
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 | | -0.377071 |
| 6 2 | 1 1 | 13 | | 0.628517 |
| 7 3 | 1 1 | 16 | | 0.628517 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.041837 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.041837 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062118 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9018 %
Double Excitation Contribution : 9.0982 %
||T1||/||T2|| : 3.1609
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 | | 0.872834 |
| 6 2 | 1 1 | 13 | | 0.224226 |
| 7 3 | 1 1 | 16 | | 0.224226 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064755 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082590 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105964 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105964 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.089981 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.084620 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.089981 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.084620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190685
Printed all double excitations greater than 0.060326
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= 0.653450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232521 6.327229
2 0.358906 9.766324
3 0.654690 17.815032
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= 0.654690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232491 6.326403
2 0.358812 9.763760
3 0.654659 17.814187
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.534366162537495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3245 %
Double Excitation Contribution : 3.6755 %
||T1||/||T2|| : 5.1193
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 | | 0.691680 |
| 7 3 | 1 1 | 16 | | -0.691680 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040612 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039743 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039743 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040612 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060703 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.064910 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.060703 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8721 %
Double Excitation Contribution : 3.1279 %
||T1||/||T2|| : 5.5651
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 | | -0.383378 |
| 6 2 | 1 1 | 13 | | 0.626450 |
| 7 3 | 1 1 | 16 | | 0.626450 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.042086 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.042086 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062040 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9446 %
Double Excitation Contribution : 9.0554 %
||T1||/||T2|| : 3.1691
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 | | 0.871162 |
| 6 2 | 1 1 | 13 | | 0.227204 |
| 7 3 | 1 1 | 16 | | 0.227204 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064666 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082281 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105719 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105719 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.089546 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.084500 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.089546 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.084500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.190730
Printed all double excitations greater than 0.060184
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= 0.358812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238759 6.496975
2 0.376189 10.236623
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= 0.376189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238452 6.488605
2 0.375388 10.214833
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= 0.375388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238466 6.488984
2 0.375422 10.215760
Converged root to diff. -0.000034 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.813603208344844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3228 %
Double Excitation Contribution : 3.6772 %
||T1||/||T2|| : 5.1181
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 | | 0.691557 |
| 7 3 | 1 1 | 16 | | -0.691557 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040581 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.042306 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.042306 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040581 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.059246 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.064148 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.059246 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
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 : 10.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7807 %
Double Excitation Contribution : 3.2193 %
||T1||/||T2|| : 5.4830
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 | | -0.413833 |
| 6 2 | 1 1 | 13 | | 0.615953 |
| 7 3 | 1 1 | 16 | | 0.615953 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.043263 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.043263 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061476 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035885
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240757 6.551338
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240723 6.550399
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.948302765927778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3230 %
Double Excitation Contribution : 3.6770 %
||T1||/||T2|| : 5.1182
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 | | 0.691513 |
| 7 3 | 1 1 | 16 | | -0.691513 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040551 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.043245 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.043245 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040551 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.058685 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.063822 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.058685 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038351
*******************************************************************************
--------------------------
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= 0.502591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211321994 3.2961748187
2 0.1740858078 4.7371158017
3 0.4960359923 13.4978259672
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.067893310734917
@@ 5 2 -109.014939702350276
@@ 5 3 -108.692989517903754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4726 %
Double Excitation Contribution (+/-): 0.1327 % / 0.3947 %
||T1||/||T2|| : 13.7335
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 | | 0.698955 |
| 7 3 | 1 1 | 16 | | 0.698955 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016713 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4498 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4659 %
||T1||/||T2|| : 13.4446
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 | | -0.701105 |
| 7 3 | 1 1 | 16 | | 0.701105 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015062 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015062 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.017017 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.017017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0597 %
Double Excitation Contribution (+/-): 0.2246 % / 1.7157 %
||T1||/||T2|| : 7.1091
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 | | 0.967725 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046969 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046969 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.050749 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.050749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027859
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= 0.496036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121171 3.297231
2 0.174180 4.739682
3 0.496059 13.498460
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.692966207152566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4726 %
Double Excitation Contribution (+/-): 0.1327 % / 0.3947 %
||T1||/||T2|| : 13.7334
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 | | 0.698955 |
| 7 3 | 1 1 | 16 | | 0.698955 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016713 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4498 %
Double Excitation Contribution (+/-): 0.0843 % / 0.4659 %
||T1||/||T2|| : 13.4446
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 | | -0.701105 |
| 7 3 | 1 1 | 16 | | 0.701105 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015062 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015062 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.017017 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.017017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0597 %
Double Excitation Contribution (+/-): 0.2246 % / 1.7157 %
||T1||/||T2|| : 7.1091
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 | | 0.967725 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046969 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046969 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.050749 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.050749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027859
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= 0.174180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122934 3.345200
2 0.178132 4.847228
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= 0.178132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122917 3.344737
2 0.178093 4.846152
Converged root to diff. 0.000040 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.010932678598152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4761 %
Double Excitation Contribution (+/-): 0.1323 % / 0.3916 %
||T1||/||T2|| : 13.7800
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 | | 0.698842 |
| 7 3 | 1 1 | 16 | | 0.698842 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016513 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4488 %
Double Excitation Contribution (+/-): 0.0832 % / 0.4679 %
||T1||/||T2|| : 13.4326
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 | | -0.701000 |
| 7 3 | 1 1 | 16 | | 0.701000 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014986 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014986 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016874 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014848
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123172 3.351686
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123171 3.351657
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 -109.065854362893447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4767 %
Double Excitation Contribution (+/-): 0.1321 % / 0.3912 %
||T1||/||T2|| : 13.7873
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 | | 0.698829 |
| 7 3 | 1 1 | 16 | | 0.698829 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016491 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014468
*******************************************************************************
--------------------------
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= 0.705587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2338174528 6.3624965428
2 0.5469532706 14.8833555924
3 0.6392703202 17.3954302960
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.955208057367116
@@ 6 2 -108.642072239512530
@@ 6 3 -108.549755189991146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3044 %
Double Excitation Contribution : 6.6956 %
||T1||/||T2|| : 3.7330
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 | | 0.960952 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076830 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.157905 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094241 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2913 %
Double Excitation Contribution : 7.7087 %
||T1||/||T2|| : 3.4601
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 | | 0.934263 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.180661 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078662 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.068085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192137
Printed all double excitations greater than 0.055529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4039 %
Double Excitation Contribution : 66.5961 %
||T1||/||T2|| : 0.7082
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 | | -0.226731 |
| 6 1 | 1 1 | 1 | | 0.507205 |
| 6 1 | 1 2 | 4 | | -0.123046 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.598899 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.218441 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.462082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.115592
Printed all double excitations greater than 0.163213
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= 0.639270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234589 6.383487
2 0.548172 14.916524
3 0.641897 17.466915
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= 0.641897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234560 6.382712
2 0.548127 14.915293
3 0.641796 17.464161
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= 0.641796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234561 6.382742
2 0.548129 14.915341
3 0.641800 17.464274
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.547225233445943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3257 %
Double Excitation Contribution : 6.6743 %
||T1||/||T2|| : 3.7394
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 | | 0.961053 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076521 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.157708 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094112 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193210
Printed all double excitations greater than 0.051669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4428 %
Double Excitation Contribution : 7.5572 %
||T1||/||T2|| : 3.4975
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 | | 0.935170 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.177573 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078599 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.192294
Printed all double excitations greater than 0.054981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6752 %
Double Excitation Contribution : 66.3248 %
||T1||/||T2|| : 0.7126
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 | | -0.222853 |
| 6 1 | 1 1 | 1 | | 0.511332 |
| 6 1 | 1 2 | 4 | | -0.124013 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.597433 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.216883 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.461592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.116061
Printed all double excitations greater than 0.162880
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= 0.548129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235558 6.409866
2 0.549690 14.957836
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= 0.549690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235543 6.409454
2 0.549666 14.957172
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.639359553526901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3563 %
Double Excitation Contribution : 6.6437 %
||T1||/||T2|| : 3.7486
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 | | 0.961198 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076105 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.157408 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093906 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193242
Printed all double excitations greater than 0.051551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6365 %
Double Excitation Contribution : 7.3635 %
||T1||/||T2|| : 3.5469
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 | | 0.936343 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173576 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078285 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192496
Printed all double excitations greater than 0.054271
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238284 6.484037
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238264 6.483505
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.950761095674821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4530 %
Double Excitation Contribution : 6.5470 %
||T1||/||T2|| : 3.7781
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 | | 0.961662 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074949 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156364 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093159 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193342
Printed all double excitations greater than 0.051174
*******************************************************************************
--------------------------
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= 0.689802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1883880635 5.1262999754
2 0.4981636283 13.5557218901
3 0.6031549885 16.4126821302
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.000637446695436
@@ 6 2 -108.690861881818819
@@ 6 3 -108.585870521656133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6436 %
Double Excitation Contribution (+/-): 0.2367 % / 1.1197 %
||T1||/||T2|| : 8.5279
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 | | 0.987103 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024630 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031250 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056756 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026252 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6722 %
Double Excitation Contribution (+/-): 0.1094 % / 1.2185 %
||T1||/||T2|| : 8.6203
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 | | 0.965910 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.059829 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.025485 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.043639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7201 %
Double Excitation Contribution (+/-): 14.6433 % / 71.6365 %
||T1||/||T2|| : 0.3988
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 | | -0.090808 |
| 6 1 | 1 1 | 1 | | 0.340796 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.547498 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.371338 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.606982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.074081
Printed all double excitations greater than 0.185774
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= 0.603155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189386 5.153466
2 0.499458 13.590949
3 0.606947 16.515877
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= 0.606947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189350 5.152482
2 0.499409 13.589611
3 0.606795 16.511733
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= 0.606795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189352 5.152523
2 0.499411 13.589665
3 0.606801 16.511899
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.582224384628418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6474 %
Double Excitation Contribution (+/-): 0.2354 % / 1.1172 %
||T1||/||T2|| : 8.5401
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 | | 0.987084 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024525 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031459 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056681 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026204 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6963 %
Double Excitation Contribution (+/-): 0.1089 % / 1.1948 %
||T1||/||T2|| : 8.7007
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 | | 0.965866 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.058594 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.025246 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.043166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3072 %
Double Excitation Contribution (+/-): 14.3337 % / 71.3592 %
||T1||/||T2|| : 0.4086
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 | | -0.091008 |
| 6 1 | 1 1 | 1 | | 0.350518 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.543576 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.367361 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.608860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.075650
Printed all double excitations greater than 0.185141
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= 0.499411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190443 5.182211
2 0.500844 13.628671
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= 0.500844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190431 5.181884
2 0.500828 13.628231
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.688197221003762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6520 %
Double Excitation Contribution (+/-): 0.2340 % / 1.1139 %
||T1||/||T2|| : 8.5549
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 | | 0.987067 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024395 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031663 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056559 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026180 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7219 %
Double Excitation Contribution (+/-): 0.1086 % / 1.1695 %
||T1||/||T2|| : 8.7887
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 | | 0.965824 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.057302 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024988 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.042548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022611
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192978 5.251204
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192963 5.250791
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.996062498617476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6667 %
Double Excitation Contribution (+/-): 0.2302 % / 1.1031 %
||T1||/||T2|| : 8.6023
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 | | 0.987038 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024079 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032029 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056138 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026029 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
*******************************************************************************
--------------------------
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= 0.705587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2338174528 6.3624965428
2 0.5469532706 14.8833555924
3 0.6392703202 17.3954302960
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.955208057367116
@@ 7 2 -108.642072239512530
@@ 7 3 -108.549755189991131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3044 %
Double Excitation Contribution : 6.6956 %
||T1||/||T2|| : 3.7330
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 | | 0.960952 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076830 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094241 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.157905 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2913 %
Double Excitation Contribution : 7.7087 %
||T1||/||T2|| : 3.4601
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 | | 0.934263 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.180661 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.068085 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192137
Printed all double excitations greater than 0.055529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4039 %
Double Excitation Contribution : 66.5961 %
||T1||/||T2|| : 0.7082
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 | | -0.226731 |
| 7 1 | 1 1 | 1 | | 0.507205 |
| 7 1 | 1 2 | 4 | | -0.123046 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.218441 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.598899 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.462082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.115592
Printed all double excitations greater than 0.163213
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= 0.639270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234589 6.383487
2 0.548172 14.916524
3 0.641897 17.466915
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= 0.641897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234560 6.382712
2 0.548127 14.915293
3 0.641796 17.464161
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= 0.641796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234561 6.382742
2 0.548129 14.915341
3 0.641800 17.464274
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.547225233445943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3257 %
Double Excitation Contribution : 6.6743 %
||T1||/||T2|| : 3.7394
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 | | 0.961053 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076521 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094112 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.157708 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193210
Printed all double excitations greater than 0.051669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4428 %
Double Excitation Contribution : 7.5572 %
||T1||/||T2|| : 3.4975
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 | | 0.935170 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.177573 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066470 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.192294
Printed all double excitations greater than 0.054981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6752 %
Double Excitation Contribution : 66.3248 %
||T1||/||T2|| : 0.7126
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 | | -0.222853 |
| 7 1 | 1 1 | 1 | | 0.511332 |
| 7 1 | 1 2 | 4 | | -0.124013 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.216883 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.597433 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.461592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.116061
Printed all double excitations greater than 0.162880
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= 0.548129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235558 6.409866
2 0.549690 14.957836
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= 0.549690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235543 6.409454
2 0.549666 14.957172
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.639359553526901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3563 %
Double Excitation Contribution : 6.6437 %
||T1||/||T2|| : 3.7486
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 | | 0.961198 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076105 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093906 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.157408 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193242
Printed all double excitations greater than 0.051551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6365 %
Double Excitation Contribution : 7.3635 %
||T1||/||T2|| : 3.5469
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 | | 0.936343 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173576 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064464 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192496
Printed all double excitations greater than 0.054271
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238284 6.484037
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238264 6.483505
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.950761095674821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4530 %
Double Excitation Contribution : 6.5470 %
||T1||/||T2|| : 3.7781
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 | | 0.961662 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074949 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093159 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156364 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193342
Printed all double excitations greater than 0.051174
*******************************************************************************
--------------------------
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= 0.689802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1883880635 5.1262999754
2 0.4981636283 13.5557218901
3 0.6031549885 16.4126821302
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.000637446695450
@@ 7 2 -108.690861881818819
@@ 7 3 -108.585870521656133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6436 %
Double Excitation Contribution (+/-): 0.2367 % / 1.1197 %
||T1||/||T2|| : 8.5279
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 | | 0.987103 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024630 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026252 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056756 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031250 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6722 %
Double Excitation Contribution (+/-): 0.1094 % / 1.2185 %
||T1||/||T2|| : 8.6203
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 | | 0.965910 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.059829 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.025485 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.043639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7201 %
Double Excitation Contribution (+/-): 14.6433 % / 71.6365 %
||T1||/||T2|| : 0.3988
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 | | -0.090808 |
| 7 1 | 1 1 | 1 | | 0.340796 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.371338 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.547498 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.606982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.074081
Printed all double excitations greater than 0.185774
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= 0.603155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189386 5.153466
2 0.499458 13.590949
3 0.606947 16.515877
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= 0.606947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189350 5.152482
2 0.499409 13.589611
3 0.606795 16.511733
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= 0.606795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189352 5.152523
2 0.499411 13.589665
3 0.606801 16.511899
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.582224384628418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6474 %
Double Excitation Contribution (+/-): 0.2354 % / 1.1172 %
||T1||/||T2|| : 8.5401
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 | | 0.987084 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024525 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026204 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056681 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031459 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6963 %
Double Excitation Contribution (+/-): 0.1089 % / 1.1948 %
||T1||/||T2|| : 8.7007
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 | | 0.965866 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.058594 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.025246 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.043166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3072 %
Double Excitation Contribution (+/-): 14.3337 % / 71.3592 %
||T1||/||T2|| : 0.4086
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 | | -0.091008 |
| 7 1 | 1 1 | 1 | | 0.350518 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.367361 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.543576 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.608860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.075650
Printed all double excitations greater than 0.185141
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= 0.499411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190443 5.182211
2 0.500844 13.628671
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= 0.500844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190431 5.181884
2 0.500828 13.628231
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.688197221003747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6520 %
Double Excitation Contribution (+/-): 0.2340 % / 1.1139 %
||T1||/||T2|| : 8.5549
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 | | 0.987067 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024395 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026180 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056559 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031663 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7219 %
Double Excitation Contribution (+/-): 0.1086 % / 1.1695 %
||T1||/||T2|| : 8.7887
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 | | 0.965824 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.057302 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024988 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.042548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022611
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192978 5.251204
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192963 5.250791
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.996062498617462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6667 %
Double Excitation Contribution (+/-): 0.2302 % / 1.1031 %
||T1||/||T2|| : 8.6023
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 | | 0.987038 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024079 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026029 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056138 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032029 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023094
*******************************************************************************
--------------------------
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= 0.938646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2047479572 5.5714753294
2 0.2234268184 6.0797529994
3 0.8127627864 22.1164004511
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.984277552964244
@@ 8 2 -108.965598691716323
@@ 8 3 -108.376262723798533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0204 %
Double Excitation Contribution : 1.9796 %
||T1||/||T2|| : 7.0367
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 | | -0.697430 |
| 7 2 | 1 1 | 3 | | 0.697430 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010913 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010913 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006625 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006625 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.007749 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007642 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.007749 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007642 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014808 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006851 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014808 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006851 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012351 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006203 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022333 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.010209 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021789 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.014730 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014532 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016623 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015947 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016623 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012351 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006203 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009327 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021789 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.014730 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022333 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009327 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.010209 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014532 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015947 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008050 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013440 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022381 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005663 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010588 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022381 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008618 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005872 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005967 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005706 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006455 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010588 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008267 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005933 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006799 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007078 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012919 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012919 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024168 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024168 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006799 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008156 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007078 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007169 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008050 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013440 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005663 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010588 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010588 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022381 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005706 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022381 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008618 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005872 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005967 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006455 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008267 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005933 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006799 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007078 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012919 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012919 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024168 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006799 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007078 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024168 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008156 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007169 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.013001 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005895 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020643 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006203 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014532 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007343 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013329 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008803 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007075 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007444 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012351 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007000 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011913 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007544 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008639 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019967 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007392 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006176 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006653 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006915 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012351 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006203 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014532 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007544 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007392 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007000 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008639 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011913 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.013001 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005895 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007343 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013329 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007075 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007444 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006176 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006915 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020643 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019967 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006653 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.005628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3362 %
Double Excitation Contribution : 3.6638 %
||T1||/||T2|| : 5.1278
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 | | 0.691886 |
| 7 2 | 1 1 | 3 | | 0.691886 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.062775 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.065895 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.062775 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.065895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0767 %
Double Excitation Contribution : 99.9233 %
||T1||/||T2|| : 0.0277
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 | | -0.017649 |
| 6 3 | 2 1 | 7 | | 0.008244 |
| 7 2 | 1 1 | 3 | | 0.017649 |
| 7 2 | 2 1 | 4 | | -0.008244 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684072 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.005539
Printed all double excitations greater than 0.199923
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= 0.812763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209398 5.698011
2 0.227961 6.203136
3 0.819974 22.312632
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= 0.819974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209163 5.691601
2 0.227729 6.196834
3 0.819587 22.302103
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= 0.819587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209175 5.691937
2 0.227742 6.197163
3 0.819608 22.302674
Converged root to diff. -0.000021 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.369417307823099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9873 %
Double Excitation Contribution : 2.0127 %
||T1||/||T2|| : 6.9774
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 | | -0.697232 |
| 7 2 | 1 1 | 3 | | 0.697232 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010989 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010989 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006633 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006633 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.007910 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007731 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.007910 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007731 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014857 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006885 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014857 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006885 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012352 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006205 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023343 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.010737 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022630 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.015199 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014529 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016663 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015959 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016663 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012352 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006205 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009360 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022630 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.015199 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023343 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009360 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.010737 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014529 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015959 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008057 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013451 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022389 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005763 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010607 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022389 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008612 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005832 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005958 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005714 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006465 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010607 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008274 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006029 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006805 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007061 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012971 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012971 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024177 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024177 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006805 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008170 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007061 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007187 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008057 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013451 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005763 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010607 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010607 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022389 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005714 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022389 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008612 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005832 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005958 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006465 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008274 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006029 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006805 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007061 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012971 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012971 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024177 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006805 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007061 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024177 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008170 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007187 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.012525 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005781 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020649 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006205 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014529 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007336 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013311 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008798 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007089 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007437 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012352 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007922 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.012389 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008635 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008646 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019945 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007927 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006162 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006638 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006923 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012352 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006205 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014529 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008635 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007927 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007922 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008646 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.012389 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.012525 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005781 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007336 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013311 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007089 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007437 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006162 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006923 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020649 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019945 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006638 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.005675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3297 %
Double Excitation Contribution : 3.6703 %
||T1||/||T2|| : 5.1230
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 | | 0.691785 |
| 7 2 | 1 1 | 3 | | 0.691785 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.061811 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.065455 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.061811 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.065455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0766 %
Double Excitation Contribution : 99.9234 %
||T1||/||T2|| : 0.0277
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 | | -0.017539 |
| 6 3 | 2 1 | 7 | | 0.008432 |
| 7 2 | 1 1 | 3 | | 0.017539 |
| 7 2 | 2 1 | 4 | | -0.008432 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684065 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.005534
Printed all double excitations greater than 0.199923
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= 0.227742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222369 6.050980
2 0.240924 6.555879
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= 0.240924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222170 6.045546
2 0.240720 6.550336
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= 0.240720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222173 6.045628
2 0.240723 6.550419
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.948302016521495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8928 %
Double Excitation Contribution : 2.1072 %
||T1||/||T2|| : 6.8158
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 | | -0.696645 |
| 7 2 | 1 1 | 3 | | 0.696645 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011257 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011257 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006669 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006669 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.008390 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007996 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.008390 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007996 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015020 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007003 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015020 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007003 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012334 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006205 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026010 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012125 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.024833 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016426 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014496 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016726 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015944 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016726 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012334 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006205 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009487 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.024833 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016426 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026010 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009487 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012125 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014496 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015944 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008064 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013476 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022389 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006044 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010658 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022389 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008547 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005919 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006492 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010658 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008285 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006320 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006822 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007007 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013102 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013102 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024170 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024170 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006822 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008208 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007007 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007229 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008064 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013476 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006044 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010658 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010658 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022389 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022389 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008547 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005919 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006492 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008285 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006320 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006822 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007007 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013102 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013102 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024170 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006822 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007007 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024170 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008208 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007229 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011018 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020583 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006205 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014496 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007323 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013236 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008769 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007145 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007413 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012334 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010497 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013672 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011674 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008660 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019801 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009370 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006121 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006592 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006947 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012334 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006205 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014496 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011674 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009370 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010497 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008660 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013672 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011018 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007323 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013236 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007145 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007413 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006121 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006947 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020583 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019801 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006592 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.005807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3233 %
Double Excitation Contribution : 3.6767 %
||T1||/||T2|| : 5.1184
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 | | 0.691513 |
| 7 2 | 1 1 | 3 | | 0.691513 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.058684 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.063830 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.058684 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.063830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038350
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222451 6.053189
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222447 6.053079
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.966578940854063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8907 %
Double Excitation Contribution : 2.1093 %
||T1||/||T2|| : 6.8124
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 | | -0.696634 |
| 7 2 | 1 1 | 3 | | 0.696634 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011265 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011265 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006672 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006672 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.008403 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008008 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.008403 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008008 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015027 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007010 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015027 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007010 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012334 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006206 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026055 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012159 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.024872 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016457 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014496 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016725 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015943 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016725 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012334 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006206 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009493 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.024872 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016457 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026055 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009493 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012159 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014496 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015943 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008065 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013477 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022390 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006044 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010660 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022390 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008546 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005918 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006494 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010660 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008287 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006324 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006823 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007008 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013103 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013103 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024172 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024172 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006823 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008209 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007008 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007231 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008065 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013477 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006044 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010660 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010660 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022390 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022390 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008546 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005918 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006494 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008287 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006324 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006823 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007008 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013103 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013103 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024172 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006823 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007008 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024172 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008209 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007231 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010998 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020576 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006206 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014496 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007323 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013234 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008769 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007147 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007414 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012334 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010543 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013700 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011726 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008662 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019794 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009402 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006120 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006592 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006948 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012334 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006206 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014496 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011726 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009402 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010543 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008662 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013700 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010998 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007323 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013234 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007147 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007414 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006120 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006948 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020576 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019794 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006592 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.005809
*******************************************************************************
--------------------------
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= 0.750777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1697068471 4.6179582187
2 0.1992802999 5.4226928057
3 0.6587290417 17.9249290430
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.019318663087617
@@ 8 2 -108.989745210270812
@@ 8 3 -108.530296468490903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4517 %
Double Excitation Contribution (+/-): 0.0855 % / 0.4628 %
||T1||/||T2|| : 13.4680
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 | | 0.701215 |
| 7 2 | 1 1 | 3 | | 0.701215 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017135 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9410 %
Double Excitation Contribution (+/-): 0.1058 % / 0.9531 %
||T1||/||T2|| : 9.6661
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 | | 0.700390 |
| 7 2 | 1 1 | 3 | | -0.700390 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.031876 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.033183 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.031876 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.033183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0778 %
Double Excitation Contribution (+/-): 0.3747 % / 98.5475 %
||T1||/||T2|| : 0.1044
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 | | 0.041193 |
| 8 1 | 1 2 | 2 | | -0.094144 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692736 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.020763
Printed all double excitations greater than 0.198919
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= 0.658729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171515 4.667163
2 0.201356 5.479188
3 0.662058 18.015508
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= 0.662058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171456 4.665543
2 0.201291 5.477401
3 0.661939 18.012286
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= 0.661939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171458 4.665601
2 0.201293 5.477464
3 0.661943 18.012397
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.527082064330699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4509 %
Double Excitation Contribution (+/-): 0.0850 % / 0.4641 %
||T1||/||T2|| : 13.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701171 |
| 7 2 | 1 1 | 3 | | 0.701171 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017086 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9468 %
Double Excitation Contribution (+/-): 0.1054 % / 0.9478 %
||T1||/||T2|| : 9.6928
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 | | 0.700371 |
| 7 2 | 1 1 | 3 | | -0.700371 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.031492 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032994 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.031492 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0868 %
Double Excitation Contribution (+/-): 0.3732 % / 98.5400 %
||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 | | 0.041455 |
| 8 1 | 1 2 | 2 | | -0.094512 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692664 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.020850
Printed all double excitations greater than 0.198910
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= 0.201293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177848 4.839502
2 0.208757 5.680570
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= 0.208757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177772 4.837410
2 0.208671 5.678216
Converged root to diff. 0.000086 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.980354892294272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4488 %
Double Excitation Contribution (+/-): 0.0833 % / 0.4679 %
||T1||/||T2|| : 13.4327
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 | | 0.701007 |
| 7 2 | 1 1 | 3 | | 0.701007 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016883 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9701 %
Double Excitation Contribution (+/-): 0.1034 % / 0.9265 %
||T1||/||T2|| : 9.8029
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 | | 0.700302 |
| 7 2 | 1 1 | 3 | | -0.700302 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.030039 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032271 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.030039 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020297
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178093 4.846164
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178090 4.846076
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.010935480212126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4488 %
Double Excitation Contribution (+/-): 0.0832 % / 0.4680 %
||T1||/||T2|| : 13.4322
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 | | 0.701001 |
| 7 2 | 1 1 | 3 | | 0.701001 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016877 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014848
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7830412909
Total MP2 energy: -109.1990425172
Total CC2 energy: -109.2169067440
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7759050 | 21.11345 | 170291.473 | 89.88 |
| ^1Ag | 2 | 0.9586207 | 26.08540 | 210392.918 | 66.53 |
| ^1Ag | 3 | 0.9810410 | 26.69548 | 215313.604 | 74.15 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7206495 | 19.60987 | 158164.280 | 96.97 |
| ^3Ag | 2 | 0.9352343 | 25.44902 | 205260.211 | 96.05 |
| ^3Ag | 3 | 0.9789983 | 26.63990 | 214865.288 | 89.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4845592 | 13.18553 | 106348.455 | 86.66 |
| ^1B3u | 2 | 0.9893032 | 26.92031 | 217126.960 | 86.67 |
| ^1B3u | 3 | 1.0430835 | 28.38375 | 228930.362 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3956281 | 10.76559 | 86830.330 | 97.27 |
| ^3B3u | 2 | 0.9651979 | 26.26437 | 211836.443 | 94.47 |
| ^3B3u | 3 | 1.0113692 | 27.52076 | 221969.883 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4845593 | 13.18553 | 106348.483 | 86.66 |
| ^1B2u | 2 | 0.9893032 | 26.92031 | 217126.962 | 86.67 |
| ^1B2u | 3 | 1.0430839 | 28.38376 | 228930.450 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3956282 | 10.76559 | 86830.344 | 97.27 |
| ^3B2u | 2 | 0.9651981 | 26.26438 | 211836.486 | 94.47 |
| ^3B2u | 3 | 1.0113701 | 27.52078 | 221970.077 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9810411 | 26.69549 | 215313.636 | 61.34 |
| ^1B1g | 2 | 0.9887440 | 26.90509 | 217004.231 | 62.74 |
| ^1B1g | 3 | 1.1336202 | 30.84738 | 248800.882 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9789982 | 26.63990 | 214865.270 | 89.52 |
| ^3B1g | 2 | 0.9877464 | 26.87795 | 216785.283 | 86.57 |
| ^3B1g | 3 | 1.1336201 | 30.84737 | 248800.859 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2913073 | 7.92687 | 63934.553 | 97.75 |
| ^1B1u | 2 | 0.4401590 | 11.97733 | 96603.727 | 97.21 |
| ^1B1u | 3 | 0.6749701 | 18.36687 | 148138.807 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1745049 | 4.74852 | 38299.405 | 99.51 |
| ^3B1u | 2 | 0.2217103 | 6.03304 | 48659.789 | 99.49 |
| ^3B1u | 3 | 0.5209458 | 14.17566 | 114334.397 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2559843 | 6.96569 | 56182.070 | 94.70 |
| ^1B2g | 2 | 0.6075935 | 16.53346 | 133351.358 | 97.80 |
| ^1B2g | 3 | 0.8422804 | 22.91962 | 184859.188 | 84.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2147231 | 5.84291 | 47126.273 | 98.60 |
| ^3B2g | 2 | 0.5526797 | 15.03918 | 121299.164 | 99.43 |
| ^3B2g | 3 | 0.8148843 | 22.17413 | 178846.429 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2559843 | 6.96569 | 56182.070 | 94.70 |
| ^1B3g | 2 | 0.6075935 | 16.53346 | 133351.358 | 97.80 |
| ^1B3g | 3 | 0.8422804 | 22.91962 | 184859.188 | 84.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2147231 | 5.84291 | 47126.273 | 98.60 |
| ^3B3g | 2 | 0.5526797 | 15.03918 | 121299.164 | 99.43 |
| ^3B3g | 3 | 0.8148843 | 22.17413 | 178846.429 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2646669 | 7.20195 | 58087.668 | 98.23 |
| ^1Au | 2 | 0.2913069 | 7.92687 | 63934.482 | 97.75 |
| ^1Au | 3 | 1.1487896 | 31.26016 | 252130.171 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2217041 | 6.03288 | 48658.429 | 99.49 |
| ^3Au | 2 | 0.2600091 | 7.07521 | 57065.400 | 99.30 |
| ^3Au | 3 | 1.1397913 | 31.01530 | 250155.277 | 97.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4410016958
2 ^1Ag -108.2582860643
3 ^1Ag -108.2358657728
1 ^3Ag -108.4962572540
2 ^3Ag -108.2816723982
3 ^3Ag -108.2379084503
1 ^1B3u -108.7323475247
2 ^1B3u -108.2276035135
3 ^1B3u -108.1738232533
1 ^3B3u -108.8212786477
2 ^3B3u -108.2517088801
3 ^3B3u -108.2055375330
1 ^1B2u -108.7323473985
2 ^1B2u -108.2276035041
3 ^1B2u -108.1738228553
1 ^3B2u -108.8212785826
2 ^3B2u -108.2517086855
3 ^3B2u -108.2055366480
1 ^1B1g -108.2358656248
2 ^1B1g -108.2281627087
3 ^1B1g -108.0832865030
1 ^3B1g -108.2379085295
2 ^3B1g -108.2291603098
3 ^3B1g -108.0832866066
1 ^1B1u -108.9255994856
2 ^1B1u -108.7767477719
3 ^1B1u -108.5419366673
1 ^3B1u -109.0424018139
2 ^3B1u -108.9951964304
3 ^3B1u -108.6959608955
1 ^1B2g -108.9609223946
2 ^1B2g -108.6093132455
3 ^1B2g -108.3746262991
1 ^3B2g -109.0021836451
2 ^3B2g -108.6642270797
3 ^3B2g -108.4020224463
1 ^1B3g -108.9609223946
2 ^1B3g -108.6093132455
3 ^1B3g -108.3746262991
1 ^3B3g -109.0021836451
2 ^3B3g -108.6642270797
3 ^3B3g -108.4020224463
1 ^1Au -108.9522398519
2 ^1Au -108.9255998051
3 ^1Au -108.0681171482
1 ^3Au -108.9952026278
2 ^3Au -108.9568976463
3 ^3Au -108.0771154252
Total SCF energy: -108.7830412909
Total RSTAR energy: -109.2169067440
Total CCSD energy: -109.1630824493
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4128360 | 11.23384 | 90607.038 | 0.56 |
| ^1Ag | 2 | 0.4797815 | 13.05552 | 105299.862 | 0.00 |
| ^1Ag | 3 | 0.5582282 | 15.19016 | 122516.925 | 0.12 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4117251 | 11.20361 | 90363.210 | 0.13 |
| ^3Ag | 2 | 0.6094346 | 16.58356 | 133755.437 | 6.58 |
| ^3Ag | 3 | 0.6137835 | 16.70190 | 134709.914 | 6.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4349774 | 11.83634 | 95466.506 | 54.53 |
| ^1B3u | 2 | 0.5698868 | 15.50741 | 125075.694 | 34.86 |
| ^1B3u | 3 | 0.6081857 | 16.54958 | 133481.336 | 9.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3830644 | 10.42371 | 84072.926 | 95.78 |
| ^3B3u | 2 | 0.4663025 | 12.68874 | 102341.570 | 1.59 |
| ^3B3u | 3 | 0.5283419 | 14.37691 | 115957.644 | 13.72 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4349774 | 11.83634 | 95466.506 | 54.53 |
| ^1B2u | 2 | 0.5698868 | 15.50741 | 125075.694 | 34.86 |
| ^1B2u | 3 | 0.6081857 | 16.54958 | 133481.336 | 9.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3830645 | 10.42371 | 84072.929 | 95.78 |
| ^3B2u | 2 | 0.4663025 | 12.68874 | 102341.567 | 1.59 |
| ^3B2u | 3 | 0.5283419 | 14.37692 | 115957.651 | 13.72 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4797813 | 13.05551 | 105299.827 | 0.00 |
| ^1B1g | 2 | 0.5582282 | 15.19016 | 122516.933 | 0.06 |
| ^1B1g | 3 | 0.5716391 | 15.55509 | 125460.279 | 2.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4117251 | 11.20361 | 90363.211 | 0.13 |
| ^3B1g | 2 | 0.4711885 | 12.82169 | 103413.924 | 0.45 |
| ^3B1g | 3 | 0.5787220 | 15.74783 | 127014.785 | 2.22 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2550809 | 6.94110 | 55983.780 | 96.22 |
| ^1B1u | 2 | 0.4303488 | 11.71039 | 94450.647 | 96.50 |
| ^1B1u | 3 | 0.7002564 | 19.05495 | 153688.508 | 92.71 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1214994 | 3.30617 | 26666.045 | 99.50 |
| ^3B1u | 2 | 0.1834560 | 4.99209 | 40263.943 | 99.44 |
| ^3B1u | 3 | 0.5025911 | 13.67620 | 110305.986 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2441173 | 6.64277 | 53577.546 | 94.29 |
| ^1B2g | 2 | 0.5674300 | 15.44056 | 124536.495 | 95.12 |
| ^1B2g | 3 | 0.7055867 | 19.19999 | 154858.383 | 46.05 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1972861 | 5.36843 | 43299.299 | 98.80 |
| ^3B2g | 2 | 0.5133069 | 13.96779 | 112657.839 | 99.03 |
| ^3B2g | 3 | 0.6898024 | 18.77048 | 151394.117 | 42.65 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2441173 | 6.64277 | 53577.546 | 94.29 |
| ^1B3g | 2 | 0.5674300 | 15.44056 | 124536.495 | 95.12 |
| ^1B3g | 3 | 0.7055867 | 19.19999 | 154858.383 | 46.05 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1972861 | 5.36843 | 43299.299 | 98.80 |
| ^3B3g | 2 | 0.5133069 | 13.96779 | 112657.839 | 99.03 |
| ^3B3g | 3 | 0.6898024 | 18.77048 | 151394.117 | 42.65 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2346074 | 6.38399 | 51490.365 | 97.61 |
| ^1Au | 2 | 0.2550811 | 6.94111 | 55983.831 | 96.22 |
| ^1Au | 3 | 0.9386455 | 25.54184 | 206008.884 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1834559 | 4.99209 | 40263.926 | 99.44 |
| ^3Au | 2 | 0.2198472 | 5.98235 | 48250.883 | 99.04 |
| ^3Au | 3 | 0.7507773 | 20.42969 | 164776.577 | 1.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7502464032
2 ^1Ag -108.6833009718
3 ^1Ag -108.6048542594
1 ^3Ag -108.7513573640
2 ^3Ag -108.5536478312
3 ^3Ag -108.5492989128
1 ^1B3u -108.7281050396
2 ^1B3u -108.5931956512
3 ^1B3u -108.5548967259
1 ^3B3u -108.7800180070
2 ^3B3u -108.6967799440
3 ^3B3u -108.6347405421
1 ^1B2u -108.7281050395
2 ^1B2u -108.5931956516
3 ^1B2u -108.5548967260
1 ^3B2u -108.7800179937
2 ^3B2u -108.6967799534
3 ^3B2u -108.6347405129
1 ^1B1g -108.6833011303
2 ^1B1g -108.6048542236
3 ^1B1g -108.5914433516
1 ^3B1g -108.7513573607
2 ^3B1g -108.6918939380
3 ^3B1g -108.5843604992
1 ^1B1u -108.9080015747
2 ^1B1u -108.7327336339
3 ^1B1u -108.4628260758
1 ^3B1u -109.0415830080
2 ^3B1u -108.9796264255
3 ^3B1u -108.6604913928
1 ^1B2g -108.9189651850
2 ^1B2g -108.5956524214
3 ^1B2g -108.4574957308
1 ^3B2g -108.9657963267
2 ^3B2g -108.6497755627
3 ^3B2g -108.4732800917
1 ^1B3g -108.9189651850
2 ^1B3g -108.5956524214
3 ^1B3g -108.4574957308
1 ^3B3g -108.9657963267
2 ^3B3g -108.6497755627
3 ^3B3g -108.4732800917
1 ^1Au -108.9284750835
2 ^1Au -108.9080013436
3 ^1Au -108.2244369016
1 ^3Au -108.9796265023
2 ^3Au -108.9432352471
3 ^3Au -108.4123051147
Total SCF energy: -108.7830412909
Total RSTAR energy: -109.1630824493
Total CC3 energy: -109.1890255102
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3545821 | 9.64867 | 77821.771 | 0.42 |
| ^1Ag | 2 | 0.4286289 | 11.66359 | 94073.174 | 0.00 |
| ^1Ag | 3 | 0.4889546 | 13.30513 | 107313.125 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3569826 | 9.71399 | 78348.624 | 0.11 |
| ^3Ag | 2 | 0.5359781 | 14.58471 | 117633.587 | 2.69 |
| ^3Ag | 3 | 0.5366424 | 14.60278 | 117779.385 | 3.02 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3889902 | 10.58496 | 85373.478 | 29.01 |
| ^1B3u | 2 | 0.4723068 | 12.85212 | 103659.354 | 0.03 |
| ^1B3u | 3 | 0.5095287 | 13.86498 | 111828.631 | 24.56 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3697298 | 10.06086 | 81146.320 | 83.96 |
| ^3B3u | 2 | 0.3891416 | 10.58908 | 85406.703 | 12.12 |
| ^3B3u | 3 | 0.4471919 | 12.16871 | 98147.276 | 49.77 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3889902 | 10.58496 | 85373.478 | 29.01 |
| ^1B2u | 2 | 0.4723068 | 12.85212 | 103659.354 | 0.03 |
| ^1B2u | 3 | 0.5095287 | 13.86498 | 111828.630 | 24.56 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3697298 | 10.06086 | 81146.320 | 83.96 |
| ^3B2u | 2 | 0.3891416 | 10.58908 | 85406.702 | 12.12 |
| ^3B2u | 3 | 0.4471919 | 12.16871 | 98147.282 | 49.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4286284 | 11.66357 | 94073.060 | 0.00 |
| ^1B1g | 2 | 0.4889557 | 13.30516 | 107313.376 | 0.04 |
| ^1B1g | 3 | 0.5078063 | 13.81811 | 111450.592 | 0.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3569841 | 9.71403 | 78348.960 | 0.11 |
| ^3B1g | 2 | 0.4087647 | 11.12305 | 89713.488 | 0.33 |
| ^3B1g | 3 | 0.4909556 | 13.35958 | 107752.293 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2407227 | 6.55040 | 52832.535 | 96.32 |
| ^1B1u | 2 | 0.3754223 | 10.21576 | 82395.671 | 96.78 |
| ^1B1u | 3 | 0.6546593 | 17.81419 | 143681.118 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1231711 | 3.35166 | 27032.942 | 99.48 |
| ^3B1u | 2 | 0.1780928 | 4.84615 | 39086.858 | 99.45 |
| ^3B1u | 3 | 0.4960593 | 13.49846 | 108872.432 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2382644 | 6.48350 | 52292.994 | 93.45 |
| ^1B2g | 2 | 0.5496660 | 14.95717 | 120637.732 | 92.64 |
| ^1B2g | 3 | 0.6418003 | 17.46427 | 140858.878 | 33.68 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1929630 | 5.25079 | 42350.485 | 98.67 |
| ^3B2g | 2 | 0.5008283 | 13.62823 | 109919.103 | 98.72 |
| ^3B2g | 3 | 0.6068011 | 16.51190 | 133177.452 | 14.31 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2382644 | 6.48350 | 52292.994 | 93.45 |
| ^1B3g | 2 | 0.5496660 | 14.95717 | 120637.732 | 92.64 |
| ^1B3g | 3 | 0.6418003 | 17.46427 | 140858.878 | 33.68 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1929630 | 5.25079 | 42350.485 | 98.67 |
| ^3B3g | 2 | 0.5008283 | 13.62823 | 109919.103 | 98.72 |
| ^3B3g | 3 | 0.6068011 | 16.51190 | 133177.452 | 14.31 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2224466 | 6.05308 | 48821.378 | 97.89 |
| ^1Au | 2 | 0.2407235 | 6.55042 | 52832.700 | 96.32 |
| ^1Au | 3 | 0.8196082 | 22.30267 | 179883.206 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1780900 | 4.84608 | 39086.243 | 99.45 |
| ^3Au | 2 | 0.2086706 | 5.67822 | 45797.907 | 98.97 |
| ^3Au | 3 | 0.6619434 | 18.01240 | 145279.792 | 1.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8344434297
2 ^1Ag -108.7603965860
3 ^1Ag -108.7000709328
1 ^3Ag -108.8320429102
2 ^3Ag -108.6530474470
3 ^3Ag -108.6523831412
1 ^1B3u -108.8000353186
2 ^1B3u -108.7167187353
3 ^1B3u -108.6794967722
1 ^3B3u -108.8192956671
2 ^3B3u -108.7998839369
3 ^3B3u -108.7418336144
1 ^1B2u -108.8000353186
2 ^1B2u -108.7167187353
3 ^1B2u -108.6794967775
1 ^3B2u -108.8192956669
2 ^3B2u -108.7998839372
3 ^3B2u -108.7418335841
1 ^1B1g -108.7603971081
2 ^1B1g -108.7000697880
3 ^1B1g -108.6812192435
1 ^3B1g -108.8320413783
2 ^3B1g -108.7802607778
3 ^3B1g -108.6980699327
1 ^1B1u -108.9483027659
2 ^1B1u -108.8136032083
3 ^1B1u -108.5343661625
1 ^3B1u -109.0658543629
2 ^3B1u -109.0109326786
3 ^3B1u -108.6929662072
1 ^1B2g -108.9507610957
2 ^1B2g -108.6393595535
3 ^1B2g -108.5472252334
1 ^3B2g -108.9960624986
2 ^3B2g -108.6881972210
3 ^3B2g -108.5822243846
1 ^1B3g -108.9507610957
2 ^1B3g -108.6393595535
3 ^1B3g -108.5472252334
1 ^3B3g -108.9960624986
2 ^3B3g -108.6881972210
3 ^3B3g -108.5822243846
1 ^1Au -108.9665789409
2 ^1Au -108.9483020165
3 ^1Au -108.3694173078
1 ^3Au -109.0109354802
2 ^3Au -108.9803548923
3 ^3Au -108.5270820643
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1414.052 277.784
Date and time (Linux) : Wed Oct 9 09:15:51 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 minutes 34 seconds
Total wall time used in DALTON: 4 minutes 38 seconds
Date and time (Linux) : Wed Oct 9 09:15:51 2019
Host name : nazare014.cluster
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