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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:29:37 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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 1.55000000 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 1.5500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
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: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.841655 0.000000 1.000000 0.000000
IC 18.841655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26822.43 MHz ( 0.894700 cm-1)
@ Nuclear repulsion energy : 15.806451612903 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
-15.669499 -1.164834 -0.542920
Huckel EHT eigenvalues for symmetry : 2
-0.574318
Huckel EHT eigenvalues for symmetry : 3
-0.574318
Huckel EHT eigenvalues for symmetry : 5
-15.670398 -0.873800 -0.356148
Huckel EHT eigenvalues for symmetry : 6
-0.443082
Huckel EHT eigenvalues for symmetry : 7
-0.443082
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:29:38 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.475852791 1.34D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013343
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.562754034 1.71D-01 -8.69D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012501
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.565545333 5.38D-02 -2.79D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013013
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.565870956 9.64D-03 -3.26D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012545
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.565881017 1.99D-03 -1.01D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012608
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.565881494 2.72D-04 -4.77D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012589
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.565881502 2.44D-05 -8.00D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012590
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.565881502 1.66D-06 -6.58D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012590
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.565881502 1.81D-07 -2.84D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.565881502143 1.81D-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 -15.80283472 -1.17924479 -0.54541159 0.84312481 1.03091155
1.92594266 1.96512894 3.66085310
2 B3u -0.45374164 0.90856518 1.73982942
3 B2u -0.45374164 0.90856518 1.73982942
4 B1g 1.92594266
5 B1u -15.80227496 -0.91515549 0.20163545 0.85418476 1.27835524
2.05827133 2.98680447 4.02420726
6 B2g -0.02224689 0.99642315 2.39949819
7 B3g -0.02224689 0.99642315 2.39949819
8 Au 2.05827133
E(LUMO) : -0.02224689 au (symmetry 7)
- E(HOMO) : -0.45374164 au (symmetry 2)
------------------------------------------
gap : 0.43149475 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.027 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.565881502143
@ Nuclear repulsion: 15.806451612903
@ Electronic energy: -124.372333115047
@ Final gradient norm: 0.000000181324
Date and time (Linux) : Wed Oct 9 08:29:38 2019
Host name : nazare078.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 0.7070 0.0032 0.0035 -0.3913 0.1265 0.0000 0.1125
2 N :s -0.0001 0.6806 0.1995 -1.6880 0.4869 0.0000 0.6132
3 N :s 0.0016 -0.0761 0.0772 2.2006 -0.4857 -0.0000 -0.4701
4 N :pz -0.0014 -0.1266 0.6560 -0.2819 -0.9547 -0.0000 -0.4828
5 N :pz 0.0009 0.0208 -0.0249 0.3715 1.1435 0.0000 0.4409
6 N :dxx -0.0004 -0.0035 0.0028 -0.1032 -0.0079 -0.3501 0.1689
7 N :dyy -0.0004 -0.0035 0.0028 -0.1032 -0.0079 0.3501 0.1689
8 N :dzz -0.0004 0.0121 -0.0220 -0.1445 0.1582 -0.0000 -0.3600
Orbital 8
1 N :s 0.1919
2 N :s 2.0853
3 N :s -0.2343
4 N :pz 0.0407
5 N :pz -0.0638
6 N :dxx -0.5717
7 N :dyy -0.5717
8 N :dzz -0.4584
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6040 -1.0628 0.0120
2 N :px 0.0590 1.1232 0.0760
3 N :dxz -0.0269 0.0069 0.6672
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6040 -1.0628 0.0120
2 N :py 0.0590 1.1232 0.0760
3 N :dyz -0.0269 0.0069 0.6672
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.7002
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0113 -0.0031 -0.1264 0.5658 -0.0000 0.2890
2 N :s -0.0002 0.7597 -0.3382 -0.6077 2.1896 -0.0000 0.8565
3 N :s 0.0001 -0.0174 -0.3224 0.3692 -4.0357 0.0000 -2.3429
4 N :pz -0.0010 0.1635 0.6892 -0.9253 -0.3778 0.0000 0.0427
5 N :pz 0.0015 -0.0253 0.4119 1.4616 1.6197 -0.0000 1.1778
6 N :dxx -0.0004 -0.0005 -0.0043 -0.0329 0.1038 -0.3571 0.3511
7 N :dyy -0.0004 -0.0005 -0.0043 -0.0329 0.1038 0.3571 0.3511
8 N :dzz -0.0003 -0.0050 0.0126 -0.0753 0.1380 -0.0000 -0.4845
Orbital 8
1 N :s 0.1258
2 N :s 1.9024
3 N :s 0.6486
4 N :pz 0.1160
5 N :pz -0.4334
6 N :dxx -0.5757
7 N :dyy -0.5757
8 N :dzz -0.6261
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6639 -1.0430 0.1061
2 N :px 0.1380 1.4059 -0.2859
3 N :dxz 0.0092 0.0324 0.7736
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6639 -1.0430 0.1061
2 N :py 0.1380 1.4059 -0.2859
3 N :dyz 0.0092 0.0324 0.7736
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7142
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 08:29:38 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.1378231104849306
Iter. 1: Coupled cluster CC2 energy : -109.1350115014300997
Iter. 2: Coupled cluster CC2 energy : -109.1712432827563504
Iter. 3: Coupled cluster CC2 energy : -109.1823146847049060
Iter. 4: Coupled cluster CC2 energy : -109.1827219929611346
Iter. 5: Coupled cluster CC2 energy : -109.1828683815146519
Iter. 6: Coupled cluster CC2 energy : -109.1828540112716013
Iter. 7: Coupled cluster CC2 energy : -109.1828555549729742
Iter. 8: Coupled cluster CC2 energy : -109.1828569658457866
Iter. 9: Coupled cluster CC2 energy : -109.1828566142935841
Iter. 10: Coupled cluster CC2 energy : -109.1828567142957525
Iter. 11: Coupled cluster CC2 energy : -109.1828566790118202
Iter. 12: Coupled cluster CC2 energy : -109.1828566775662637
CC2 energy converged to within 0.10D-07 is -109.182856677566
Final 2-norm of the CC vector function: 4.08309930D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5658815021
Total MP2 energy: -109.1378231105
Total CC2 energy: -109.1828566776
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6220943622 16.9280487058
2 0.7598342984 20.6761430290
3 0.7958015248 21.6548610475
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.560762315324041
@@ 1 2 -108.423022379192417
@@ 1 3 -108.387055152717252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8820 %
Double Excitation Contribution : 17.1180 %
||T1||/||T2|| : 2.2004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.901679 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 968 | -0.094989 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.123691 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.126098 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.199202 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.126096 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.199199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.182079
Printed all double excitations greater than 0.082748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3262 %
Double Excitation Contribution : 70.6738 %
||T1||/||T2|| : 0.6442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.362868 |
| 3 3 | 1 1 | 18 | | 0.362858 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.366931 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.634146 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.366923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.108307
Printed all double excitations greater than 0.168135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2489 %
Double Excitation Contribution : 70.7511 %
||T1||/||T2|| : 0.6430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.379254 |
| 3 3 | 1 1 | 18 | | -0.379253 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.578799 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.578798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.108164
Printed all double excitations greater than 0.168227
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
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 0.5653481585 15.3839059536
2 0.8031579600 21.8550398301
3 0.8043693941 21.8880046287
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.617508519055079
@@ 1 2 -108.379698717595275
@@ 1 3 -108.378487283499879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0577 %
Double Excitation Contribution (+/-): 1.6264 % / 3.3158 %
||T1||/||T2|| : 4.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.966070 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.063930 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.070991 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.090096 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.063930 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.070991 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.090096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4391 %
Double Excitation Contribution (+/-): 46.5926 % / 0.9682 %
||T1||/||T2|| : 1.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.498938 |
| 3 3 | 1 1 | 18 | | -0.498938 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.675071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.144830
Printed all double excitations greater than 0.137929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1696 %
Double Excitation Contribution (+/-): 0.6537 % / 53.1767 %
||T1||/||T2|| : 0.9261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.476750 |
| 3 3 | 1 1 | 18 | | -0.476750 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.718381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.135896
Printed all double excitations greater than 0.146738
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.961
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4685359388 12.7495114479
2 0.9011024036 24.5202437175
3 0.9541261977 25.9630945495
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.714320738727224
@@ 2 2 -108.281754273942681
@@ 2 3 -108.228730479897976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4165 %
Double Excitation Contribution : 22.5835 %
||T1||/||T2|| : 1.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.867675 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.174787 |
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.131245 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.268877 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222253 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.135140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.175973
Printed all double excitations greater than 0.095044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.0114 %
Double Excitation Contribution : 39.9886 %
||T1||/||T2|| : 1.2250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.694840 |
| 6 5 | 1 2 | 16 | | 0.336743 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.408103 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.389124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.154934
Printed all double excitations greater than 0.126473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5499 %
Double Excitation Contribution : 99.4501 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.068813 |
| 1 2 | 2 1 | 8 | | 0.024134 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.399763 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.324615 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.845188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.014831
Printed all double excitations greater than 0.199449
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
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 0.4022567442 10.9459628182
2 0.8678148194 23.6144424733
3 0.9540003892 25.9596711282
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.780599933340795
@@ 2 2 -108.315041858185765
@@ 2 3 -108.228856288322504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0327 %
Double Excitation Contribution (+/-): 1.2487 % / 3.7186 %
||T1||/||T2|| : 4.3740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.968100 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.045487 |
| 6 5 1 1 | 1 1 2 2 | 4 7 | (+) 844 | 0.044619 |
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.067475 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.080539 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.079181 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.100807 |
| 5 5 2 1 | 6 6 1 1 | 15 6 | (-) 835 | -0.046399 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.064186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194969
Printed all double excitations greater than 0.044575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4187 %
Double Excitation Contribution (+/-): 6.1880 % / 18.3934 %
||T1||/||T2|| : 1.7516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.809923 |
| 6 5 | 1 2 | 16 | | -0.278260 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.331546 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.237297 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.230563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.173688
Printed all double excitations greater than 0.099159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9119 %
Double Excitation Contribution (+/-): 0.6388 % / 95.4493 %
||T1||/||T2|| : 0.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.190891 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.254258 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.238268 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.843243 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.347947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.039557
Printed all double excitations greater than 0.196049
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.961
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4685361486 12.7495171549
2 0.9011024196 24.5202441519
3 0.9541262663 25.9630964176
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.714320528999352
@@ 3 2 -108.281754257980651
@@ 3 3 -108.228730411247170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4165 %
Double Excitation Contribution : 22.5835 %
||T1||/||T2|| : 1.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.867675 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.131244 |
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.174788 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222253 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.268877 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.135139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.175973
Printed all double excitations greater than 0.095044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.0115 %
Double Excitation Contribution : 39.9885 %
||T1||/||T2|| : 1.2250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.694840 |
| 7 5 | 1 2 | 16 | | -0.336744 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.389124 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.408102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.154934
Printed all double excitations greater than 0.126473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5499 %
Double Excitation Contribution : 99.4501 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.068800 |
| 1 3 | 2 1 | 9 | | -0.024161 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.324812 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.399925 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.845005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.014830
Printed all double excitations greater than 0.199449
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
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 0.4022565842 10.9459584626
2 0.8678148236 23.6144425872
3 0.9540002847 25.9596682835
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.780600093405752
@@ 3 2 -108.315041853998281
@@ 3 3 -108.228856392862824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0327 %
Double Excitation Contribution (+/-): 1.2487 % / 3.7186 %
||T1||/||T2|| : 4.3740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.968100 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.067473 |
| 7 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.045491 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.100807 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.080539 |
| 5 5 3 1 | 5 6 1 1 | 15 6 | (-) 835 | -0.046400 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.064186 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.079181 |
| 6 6 3 1 | 3 3 1 2 | 9 6 | (+) 1464 | -0.044620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194969
Printed all double excitations greater than 0.044575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4187 %
Double Excitation Contribution (+/-): 6.1879 % / 18.3934 %
||T1||/||T2|| : 1.7516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.809923 |
| 7 5 | 1 2 | 16 | | -0.278259 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.230562 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.331546 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.237297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.173688
Printed all double excitations greater than 0.099159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9112 %
Double Excitation Contribution (+/-): 0.6381 % / 95.4506 %
||T1||/||T2|| : 0.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.190873 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.239025 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.254976 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.348669 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.842520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.039554
Printed all double excitations greater than 0.196050
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7958017804 21.6548680026
2 0.8024945579 21.8369877412
3 0.8629891895 23.4831304042
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.387054897123150
@@ 4 2 -108.380362119676064
@@ 4 3 -108.319867488078771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4765 %
Double Excitation Contribution : 82.5235 %
||T1||/||T2|| : 0.4602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.293158 |
| 3 2 | 1 1 | 4 | | 0.293158 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.477877 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.416932 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.477878 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.416933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.083610
Printed all double excitations greater than 0.181685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5983 %
Double Excitation Contribution : 83.4017 %
||T1||/||T2|| : 0.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.285673 |
| 3 2 | 1 1 | 4 | | -0.285662 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.451403 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.451405 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.451423 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.451421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.081482
Printed all double excitations greater than 0.182649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.469755 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.531912 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.466147 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.528305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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 0.8015833463 21.8121924130
2 0.8043694777 21.8880069046
3 0.8629881052 23.4831008988
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.381273331247215
@@ 4 2 -108.378487199862349
@@ 4 3 -108.319868572383200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.2624 %
Double Excitation Contribution (+/-): 0.6303 % / 55.1073 %
||T1||/||T2|| : 0.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.466525 |
| 3 2 | 1 1 | 4 | | 0.466575 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.416071 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.309947 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.416032 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.309914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.133060
Printed all double excitations greater than 0.149315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1696 %
Double Excitation Contribution (+/-): 0.6538 % / 53.1767 %
||T1||/||T2|| : 0.9261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.476758 |
| 3 2 | 1 1 | 4 | | 0.476742 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.387518 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.330849 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.387534 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.330861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.135896
Printed all double excitations greater than 0.146738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.000626 |
| 2 3 | 2 1 | 7 | | -0.001251 |
| 3 2 | 1 1 | 4 | | 0.000626 |
| 3 2 | 2 1 | 5 | | 0.001252 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.430023 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.561739 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.429585 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.561232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000396
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2876935003 7.8285383714
2 0.3577236398 9.7341554031
3 0.5271087593 14.3433589711
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.895163177264678
@@ 5 2 -108.825133037782322
@@ 5 3 -108.655747918216449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2706 %
Double Excitation Contribution : 2.7294 %
||T1||/||T2|| : 5.9698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695079 |
| 7 3 | 1 1 | 22 | | -0.695079 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.047680 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | 576 | -0.033952 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037970 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | 667 | 0.033952 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037970 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.047680 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.049294 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.049294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0998 %
Double Excitation Contribution : 3.9002 %
||T1||/||T2|| : 4.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.672938 |
| 6 2 | 1 1 | 19 | | -0.498652 |
| 7 3 | 1 1 | 22 | | -0.498652 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.070408 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.070180 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.070180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196061
Printed all double excitations greater than 0.039498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0630 %
Double Excitation Contribution : 6.9370 %
||T1||/||T2|| : 3.6627
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 | | 0.236745 |
| 5 1 | 1 3 | 13 | | 0.823343 |
| 6 2 | 1 1 | 19 | | 0.293950 |
| 7 3 | 1 1 | 22 | | 0.293950 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.123264 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.116541 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.116541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192938
Printed all double excitations greater than 0.052676
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1566838130 4.2635834342
2 0.2092612293 5.6942877097
3 0.3532479792 9.6123664838
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.026172864598010
@@ 5 2 -108.973595448305957
@@ 5 3 -108.829608698352189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4018 %
Double Excitation Contribution (+/-): 0.2148 % / 0.3834 %
||T1||/||T2|| : 12.8903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695247 |
| 7 3 | 1 1 | 22 | | 0.695247 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.017974 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.016022 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.017778 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.016022 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.017974 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.017778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3738 %
Double Excitation Contribution (+/-): 0.1611 % / 0.4651 %
||T1||/||T2|| : 12.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.700948 |
| 7 3 | 1 1 | 22 | | -0.700948 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.018555 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.019997 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.016101 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.019997 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.018555 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.016101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6167 %
Double Excitation Contribution (+/-): 0.4633 % / 0.9201 %
||T1||/||T2|| : 8.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.978511 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044610 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044610 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.036901 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.036901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023523
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2484321577 6.7601828946
2 0.4388378239 11.9413846311
3 0.6897356572 18.7686619719
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.934424519817782
@@ 6 2 -108.744018853698662
@@ 6 3 -108.493121020348482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0363 %
Double Excitation Contribution : 5.9637 %
||T1||/||T2|| : 3.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.961779 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.052875 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093843 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.129784 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.049889 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193945
Printed all double excitations greater than 0.048842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4402 %
Double Excitation Contribution : 2.5598 %
||T1||/||T2|| : 6.1697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.979521 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.036523 |
| 7 1 3 2 | 1 1 1 1 | 22 7 | 226 | 0.033986 |
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.043838 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.039834 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.037569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4104 %
Double Excitation Contribution : 19.5896 %
||T1||/||T2|| : 2.0260
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 | | 0.857412 |
| 6 1 | 1 3 | 7 | | -0.207334 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.114894 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.305960 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.212754 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.179344
Printed all double excitations greater than 0.088520
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2103477082 5.7238523056
2 0.3905120230 10.6263726973
3 0.6699232095 18.2295378441
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.972508969362465
@@ 6 2 -108.792344654536322
@@ 6 3 -108.512933468093522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3757 %
Double Excitation Contribution (+/-): 0.5140 % / 1.1102 %
||T1||/||T2|| : 7.7825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.980676 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.030094 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.035017 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.033649 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.041294 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052817 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2685 %
Double Excitation Contribution (+/-): 0.1698 % / 0.5617 %
||T1||/||T2|| : 11.6494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.983630 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017853 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.018535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1546 %
Double Excitation Contribution (+/-): 0.7035 % / 3.1419 %
||T1||/||T2|| : 5.0005
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 | | 0.948943 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.065001 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.059792 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.111100 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.059158 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.048561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039219
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2484321577 6.7601828946
2 0.4388378239 11.9413846311
3 0.6897356572 18.7686619719
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.934424519817782
@@ 7 2 -108.744018853698662
@@ 7 3 -108.493121020348482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0363 %
Double Excitation Contribution : 5.9637 %
||T1||/||T2|| : 3.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.961779 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093843 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.052875 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.129784 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.049889 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193945
Printed all double excitations greater than 0.048842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4402 %
Double Excitation Contribution : 2.5598 %
||T1||/||T2|| : 6.1697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.979521 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.036523 |
| 7 4 3 2 | 2 1 1 1 | 23 7 | 227 | 0.033986 |
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.043838 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.039834 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.037569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4104 %
Double Excitation Contribution : 19.5896 %
||T1||/||T2|| : 2.0260
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 | | 0.857412 |
| 7 1 | 1 3 | 7 | | -0.207334 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.114894 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.305960 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.212754 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.179344
Printed all double excitations greater than 0.088520
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2103477082 5.7238523056
2 0.3905120230 10.6263726973
3 0.6699232095 18.2295378441
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.972508969362465
@@ 7 2 -108.792344654536322
@@ 7 3 -108.512933468093522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3757 %
Double Excitation Contribution (+/-): 0.5140 % / 1.1102 %
||T1||/||T2|| : 7.7825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.980676 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.035017 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.033649 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.030094 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.041294 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041516 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2685 %
Double Excitation Contribution (+/-): 0.1698 % / 0.5617 %
||T1||/||T2|| : 11.6494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.983630 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017853 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.018535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1546 %
Double Excitation Contribution (+/-): 0.7035 % / 3.1419 %
||T1||/||T2|| : 5.0005
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 | | 0.948943 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.065001 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.059792 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.059158 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.111100 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.048561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039219
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559341670 6.9643229494
2 0.2876934881 7.8285380405
3 1.1143285094 30.3224212043
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.926922510612883
@@ 8 2 -108.895163189426256
@@ 8 3 -108.068528168206726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8766 %
Double Excitation Contribution : 2.1234 %
||T1||/||T2|| : 6.7893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696745 |
| 7 2 | 1 1 | 4 | | -0.696745 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.040753 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.038949 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.038949 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.040753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2706 %
Double Excitation Contribution : 2.7294 %
||T1||/||T2|| : 5.9697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695079 |
| 7 2 | 1 1 | 4 | | 0.695078 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.037957 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.043678 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.043678 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.037958 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049295 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8465 %
Double Excitation Contribution : 13.1535 %
||T1||/||T2|| : 2.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.655721 |
| 7 2 | 2 1 | 5 | | 0.655706 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.072675 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.072677 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.127511 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.148073 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.148069 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.127514 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.075527 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.075529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.186383
Printed all double excitations greater than 0.072535
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2092601389 5.6942580401
2 0.2499799395 6.8023001794
3 1.1096058889 30.1939121641
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.973596538643008
@@ 8 2 -108.932876738035091
@@ 8 3 -108.073250788679672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3737 %
Double Excitation Contribution (+/-): 0.1611 % / 0.4651 %
||T1||/||T2|| : 12.5968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700948 |
| 7 2 | 1 1 | 4 | | 0.700948 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.017867 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.020685 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.016101 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.020685 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.017867 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.016101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1554 %
Double Excitation Contribution (+/-): 0.1910 % / 0.6536 %
||T1||/||T2|| : 10.8349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701188 |
| 7 2 | 1 1 | 4 | | -0.701188 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.023342 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.023342 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.024326 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.024326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4087 %
Double Excitation Contribution (+/-): 0.7309 % / 2.8604 %
||T1||/||T2|| : 5.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.689816 |
| 7 2 | 2 1 | 5 | | 0.689816 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.058630 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.069290 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.069290 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.058630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037901
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.1828566775662637
Iter. 1: Coupled cluster CCSD energy : -108.8670897788780394
Iter. 2: Coupled cluster CCSD energy : -108.9979234559268093
Iter. 3: Coupled cluster CCSD energy : -109.0053414818945186
Iter. 4: Coupled cluster CCSD energy : -109.0172865247739793
Iter. 5: Coupled cluster CCSD energy : -109.0218560742399916
Iter. 6: Coupled cluster CCSD energy : -109.0232117821727513
Iter. 7: Coupled cluster CCSD energy : -109.0236425548060168
Iter. 8: Coupled cluster CCSD energy : -109.0237507140060984
Iter. 9: Coupled cluster CCSD energy : -109.0237379396018440
Iter. 10: Coupled cluster CCSD energy : -109.0237418819238542
Iter. 11: Coupled cluster CCSD energy : -109.0237329995215561
Iter. 12: Coupled cluster CCSD energy : -109.0237347023552132
Iter. 13: Coupled cluster CCSD energy : -109.0237322444169195
Iter. 14: Coupled cluster CCSD energy : -109.0237312862039261
Iter. 15: Coupled cluster CCSD energy : -109.0237306730117695
Iter. 16: Coupled cluster CCSD energy : -109.0237306890467437
Iter. 17: Coupled cluster CCSD energy : -109.0237306845847769
CCSD energy converged to within 0.10D-07 is -109.023730684585
Final 2-norm of the CC vector function: 5.57844951D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5658815021
Total RSTAR energy: -109.1828566776
Total CCSD energy: -109.0237306846
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2409436173 6.5564093442
2 0.3094309691 8.4200449874
3 0.3823898684 10.4053576281
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.782787067251689
@@ 1 2 -108.714299715455525
@@ 1 3 -108.641340816144393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5533 %
Double Excitation Contribution : 99.4467 %
||T1||/||T2|| : 0.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.048039 |
| 3 3 | 1 1 | 18 | | 0.048039 |
| 5 5 | 1 2 | 26 | | -0.024227 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.404102 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.204334 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.404102 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.744601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.014876
Printed all double excitations greater than 0.199446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4200 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 | 19 19 | 1073 | 0.285699 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571390 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285694 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285697 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571390 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
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 : 10.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4995 %
Double Excitation Contribution : 97.5005 %
||T1||/||T2|| : 0.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.109431 |
| 3 3 | 1 1 | 18 | | -0.109431 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.230114 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.230114 |
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.623647 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.623646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.031620
Printed all double excitations greater than 0.197485
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2402231759 6.5368051352
2 0.4281192642 11.6497177845
3 0.4367784944 11.8853474267
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.783507508699017
@@ 1 2 -108.595611420434025
@@ 1 3 -108.586952190148793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0826 %
Double Excitation Contribution (+/-): 0.0438 % / 99.8735 %
||T1||/||T2|| : 0.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.019893 |
| 3 3 | 1 1 | 18 | | 0.019893 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.983639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.005748
Printed all double excitations greater than 0.199917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2988 %
Double Excitation Contribution (+/-): 14.2068 % / 83.4945 %
||T1||/||T2|| : 0.1534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.105068 |
| 3 3 | 1 1 | 18 | | -0.105068 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.255062 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.214010 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.255062 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.214010 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.854759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.030323
Printed all double excitations greater than 0.197688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2173 %
Double Excitation Contribution (+/-): 49.1314 % / 40.6514 %
||T1||/||T2|| : 0.3373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.311295 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.216122 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.286081 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.216122 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.286081 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.625651 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.338289 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.338289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.063929
Printed all double excitations greater than 0.189508
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.59134222D-01 3.07804692D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37268287
2 0.45042934
3 0.55913422
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.03078047
==== 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 0.3435437955 9.3483022126
2 0.3940502383 10.7226524313
3 0.4430002637 12.0546503799
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.680186889073738
@@ 2 2 -108.629680446323746
@@ 2 3 -108.580730420912076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3182 %
Double Excitation Contribution : 83.6818 %
||T1||/||T2|| : 0.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.394791 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.690908 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.194521 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.530379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.080792
Printed all double excitations greater than 0.182955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0102 %
Double Excitation Contribution : 99.9898 %
||T1||/||T2|| : 0.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.007137 |
| 4 3 | 1 1 | 12 | | -0.007136 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.484268 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.484262 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.484262 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.484263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.002018
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1721 %
Double Excitation Contribution : 93.8279 %
||T1||/||T2|| : 0.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.244091 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.328703 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.812492 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.316358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.049688
Printed all double excitations greater than 0.193730
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.81700268D-01 6.82240713D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.81700268D-01-6.82240713D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38170027
2 0.38170027
3 0.42251794
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00682241
2 -0.00682241
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3090527784 8.4097538934
2 0.3543686831 9.6428623871
3 0.3718232122 10.1178242844
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.714677906213112
@@ 2 2 -108.669362001512354
@@ 2 3 -108.651907472420334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0480 %
Double Excitation Contribution (+/-): 6.0853 % / 92.8666 %
||T1||/||T2|| : 0.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.094810 |
| 6 5 | 1 2 | 16 | | -0.022161 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.640417 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.239236 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.666931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.020474
Printed all double excitations greater than 0.198949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.5966 %
Double Excitation Contribution (+/-): 12.3478 % / 27.0556 %
||T1||/||T2|| : 1.2401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.772517 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.180669 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.346034 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.396598 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.245711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.155688
Printed all double excitations greater than 0.125544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1136 %
Double Excitation Contribution (+/-): 0.0958 % / 99.7905 %
||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 | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.023835 |
| 4 3 | 1 1 | 12 | | -0.023834 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.491321 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.491317 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.491319 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.491319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.006741
Printed all double excitations greater than 0.199886
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 5.59135217D-01 3.07810202D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37268416
2 0.45042707
3 0.55913522
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.03078102
==== 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 0.3435436385 9.3482979392
2 0.3940502273 10.7226521344
3 0.4430002690 12.0546505248
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.680187046119386
@@ 3 2 -108.629680457237967
@@ 3 3 -108.580730415587681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3182 %
Double Excitation Contribution : 83.6818 %
||T1||/||T2|| : 0.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.394791 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.194521 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.690908 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.530379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.080792
Printed all double excitations greater than 0.182956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0102 %
Double Excitation Contribution : 99.9898 %
||T1||/||T2|| : 0.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.007137 |
| 4 2 | 1 1 | 7 | | -0.007136 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.484262 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.484267 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.484262 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.484262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.002018
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1723 %
Double Excitation Contribution : 93.8277 %
||T1||/||T2|| : 0.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | -0.244093 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.328705 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.316357 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.812491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.049688
Printed all double excitations greater than 0.193729
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.81699206D-01 6.82136778D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.81699206D-01-6.82136778D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38169921
2 0.38169921
3 0.42251811
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00682137
2 -0.00682137
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3090528220 8.4097550805
2 0.3543687371 9.6428638560
3 0.4034957740 10.9796785325
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.714677862587450
@@ 3 2 -108.669361947530717
@@ 3 3 -108.620234910616574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0480 %
Double Excitation Contribution (+/-): 6.0854 % / 92.8666 %
||T1||/||T2|| : 0.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.094811 |
| 7 5 | 1 2 | 16 | | -0.022164 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.640408 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.239236 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.666940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.020475
Printed all double excitations greater than 0.198949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.5963 %
Double Excitation Contribution (+/-): 12.3479 % / 27.0558 %
||T1||/||T2|| : 1.2401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.772515 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.396608 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.180660 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.346035 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.245704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.155687
Printed all double excitations greater than 0.125545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6449 %
Double Excitation Contribution (+/-): 9.8459 % / 13.5092 %
||T1||/||T2|| : 1.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.869229 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.210693 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.305846 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | 0.212531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.175094
Printed all double excitations greater than 0.096654
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.85552445D-01 1.06965329D-04 *** CCRED WARNING **** COMPLEX VALUE.
2 3.85552445D-01-1.06965329D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.38555245
2 0.38555245
3 0.42202348
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 1.069653D-04
2 -1.069653D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3094310571 8.4200473800
2 0.3823903156 10.4053697961
3 0.3855591949 10.4915993874
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.714299627532270
@@ 4 2 -108.641340368978149
@@ 4 3 -108.638171489711695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4200 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.496003 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495994 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495993 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.496003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
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 : 10.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3643 %
Double Excitation Contribution : 98.6357 %
||T1||/||T2|| : 0.1176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.080848 |
| 3 2 | 1 1 | 4 | | 0.080848 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.218150 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.468712 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.452808 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.468712 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.452807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.023361
Printed all double excitations greater than 0.198631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0166 %
Double Excitation Contribution : 99.9834 %
||T1||/||T2|| : 0.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.008804 |
| 3 2 | 1 1 | 4 | | -0.008804 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.496508 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494385 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.496508 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.494385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.002575
Printed all double excitations greater than 0.199983
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2402232148 6.5368061941
2 0.3010237357 8.1912725287
3 0.4064280364 11.0594694521
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.783507469783430
@@ 4 2 -108.722706948876237
@@ 4 3 -108.617302648188740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0826 %
Double Excitation Contribution (+/-): 0.0438 % / 99.8736 %
||T1||/||T2|| : 0.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.019892 |
| 3 2 | 1 1 | 4 | | -0.019892 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.491958 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.491682 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.491958 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.491682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.005748
Printed all double excitations greater than 0.199917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2734 %
Double Excitation Contribution (+/-): 0.1020 % / 99.6246 %
||T1||/||T2|| : 0.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.036732 |
| 3 2 | 1 1 | 4 | | 0.036732 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492994 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489486 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.492994 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.489486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.010458
Printed all double excitations greater than 0.199726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9863 %
Double Excitation Contribution (+/-): 10.1587 % / 86.8550 %
||T1||/||T2|| : 0.1754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.119208 |
| 3 2 | 1 1 | 4 | | 0.119208 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.297464 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.415037 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | -0.213261 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.412064 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.415037 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.412064 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | 0.213261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.034562
Printed all double excitations greater than 0.196991
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2025959886 5.5129172851
2 0.3006990519 8.1824374319
3 0.6206655334 16.8891682952
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.821134695988690
@@ 5 2 -108.723031632717664
@@ 5 3 -108.403065151185601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4898 %
Double Excitation Contribution : 4.5102 %
||T1||/||T2|| : 4.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.687834 |
| 7 3 | 1 1 | 22 | | -0.687834 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.089362 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.089362 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.065800 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.065800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5058 %
Double Excitation Contribution : 4.4942 %
||T1||/||T2|| : 4.6098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.717276 |
| 6 2 | 1 1 | 19 | | -0.462714 |
| 7 3 | 1 1 | 22 | | -0.462714 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.077615 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.051941 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048152 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.051941 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048152 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.048894 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.048894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0373 %
Double Excitation Contribution : 11.9627 %
||T1||/||T2|| : 2.7128
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 | | 0.367373 |
| 5 1 | 1 3 | 13 | | 0.618082 |
| 6 2 | 1 1 | 19 | | 0.393146 |
| 7 3 | 1 1 | 22 | | 0.393146 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.143974 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.117413 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.117413 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.142605 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.142605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.187656
Printed all double excitations greater than 0.069174
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0273737454 0.7448775022
2 0.1140836017 3.1043727177
3 0.2901175701 7.8945006673
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.996356939225478
@@ 5 2 -108.909647082892050
@@ 5 3 -108.733613114440317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5231 %
Double Excitation Contribution (+/-): 0.1323 % / 0.3445 %
||T1||/||T2|| : 14.4465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694961 |
| 7 3 | 1 1 | 22 | | 0.694961 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 205 | -0.004906 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.009787 |
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.004366 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.009787 |
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004366 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006727 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006727 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005453 |
| 1 1 5 1 | 4 1 2 2 | 33 6 | (-) 203 | -0.004906 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005453 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003030 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003030 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003833 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.005986 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005020 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.004582 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.003971 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003923 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003277 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002810 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003876 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005755 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.004838 |
| 7 3 3 3 | 1 2 1 1 | 22 19 | (+) 634 | 0.003622 |
| 1 3 5 3 | 5 2 2 1 | 34 19 | (-) 646 | 0.005727 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004582 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.002810 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003876 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005755 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.004838 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.010696 |
| 5 5 1 5 | 1 3 3 1 | 13 22 | (+) 727 | 0.003622 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.003644 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003833 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009512 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005020 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004169 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.005986 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.003971 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003923 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003277 |
| 1 5 5 5 | 1 3 1 1 | 25 22 | (-) 739 | 0.005727 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.005982 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.005982 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003157 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.002915 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011297 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.006753 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011297 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.003872 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003069 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003284 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.007693 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004373 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004373 |
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003535 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.008705 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.004889 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006445 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003425 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.005673 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012724 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002836 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.012137 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.012137 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.004576 |
| 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003152 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002836 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007863 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.004364 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011297 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003157 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.002915 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011297 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.006753 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.003872 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003069 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004373 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003284 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.007693 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004373 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002836 |
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003535 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.008705 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004889 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006445 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012724 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003425 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.005673 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.012137 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002836 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007863 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | 0.004576 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.012137 |
| 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | 0.003152 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.004364 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009512 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.010696 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004169 |
| 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.003644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199523
Printed all double excitations greater than 0.002762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4236 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5058 %
||T1||/||T2|| : 13.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.701061 |
| 7 3 | 1 1 | 22 | | -0.701061 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.023378 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.023378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0525 %
Double Excitation Contribution (+/-): 0.1364 % / 0.8111 %
||T1||/||T2|| : 10.2243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.976819 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.033098 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.033098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019468
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1943951157 5.2897601818
2 0.3514975983 9.5647361959
3 0.5789840355 15.7549570416
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.829335568885242
@@ 6 2 -108.672233086298078
@@ 6 3 -108.444746649077132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5379 %
Double Excitation Contribution : 5.4621 %
||T1||/||T2|| : 4.1603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.966843 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.048122 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074069 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.126342 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.068979 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1690 %
Double Excitation Contribution : 3.8310 %
||T1||/||T2|| : 5.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.971724 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.046467 |
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.040455 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.059987 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1244 %
Double Excitation Contribution : 48.8756 %
||T1||/||T2|| : 1.0227
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 | | 0.691651 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.523177 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.189270 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.349709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.143003
Printed all double excitations greater than 0.139822
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1465741177 3.9884846331
2 0.2988315184 8.1316192625
3 0.5958270629 16.2132791316
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.877156566844775
@@ 6 2 -108.724899166138513
@@ 6 3 -108.427903621672598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9341 %
Double Excitation Contribution (+/-): 0.1323 % / 0.9337 %
||T1||/||T2|| : 9.6340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.985047 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.028916 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.020659 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022189 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029025 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.040954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1502 %
Double Excitation Contribution (+/-): 0.0869 % / 0.7629 %
||T1||/||T2|| : 10.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982619 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022593 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.023967 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.020819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1735 %
Double Excitation Contribution (+/-): 0.5426 % / 18.2839 %
||T1||/||T2|| : 2.0765
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 | | 0.885837 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.168407 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.124554 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.326384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.180193
Printed all double excitations greater than 0.086779
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1943951157 5.2897601818
2 0.3514975983 9.5647361959
3 0.5789840355 15.7549570416
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.829335568885242
@@ 7 2 -108.672233086298078
@@ 7 3 -108.444746649077132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5379 %
Double Excitation Contribution : 5.4621 %
||T1||/||T2|| : 4.1603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.966843 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074069 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.048122 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.126342 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.068979 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1690 %
Double Excitation Contribution : 3.8310 %
||T1||/||T2|| : 5.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.971724 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.046467 |
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.040455 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.059987 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1244 %
Double Excitation Contribution : 48.8756 %
||T1||/||T2|| : 1.0227
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 | | 0.691651 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.523177 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.189270 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.349709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.143003
Printed all double excitations greater than 0.139822
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1465741177 3.9884846331
2 0.2988315184 8.1316192625
3 0.5958270629 16.2132791316
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.877156566844775
@@ 7 2 -108.724899166138513
@@ 7 3 -108.427903621672598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9341 %
Double Excitation Contribution (+/-): 0.1323 % / 0.9337 %
||T1||/||T2|| : 9.6340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.985047 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.020659 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022189 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.028916 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029025 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.040954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1502 %
Double Excitation Contribution (+/-): 0.0869 % / 0.7629 %
||T1||/||T2|| : 10.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982619 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022593 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.023967 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.020819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1735 %
Double Excitation Contribution (+/-): 0.5426 % / 18.2839 %
||T1||/||T2|| : 2.0765
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 | | 0.885837 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.168407 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.124554 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.326384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.180193
Printed all double excitations greater than 0.086779
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1796721691 4.8891284262
2 0.2025964104 5.5129287636
3 0.9010063894 24.5176310375
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.844058515449404
@@ 8 2 -108.821134274160741
@@ 8 3 -108.122724295188505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0879 %
Double Excitation Contribution : 2.9121 %
||T1||/||T2|| : 5.7740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693426 |
| 7 2 | 1 1 | 4 | | -0.693426 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.043536 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.040002 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.040002 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.043536 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.035305 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.035305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4898 %
Double Excitation Contribution : 4.5102 %
||T1||/||T2|| : 4.6013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.687835 |
| 7 2 | 1 1 | 4 | | 0.687835 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.046011 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.050220 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.050220 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.046011 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.065793 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.065793 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.045607 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.045607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5287 %
Double Excitation Contribution : 99.4713 %
||T1||/||T2|| : 0.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.015147 |
| 7 2 | 1 1 | 4 | | 0.015145 |
| 8 1 | 1 3 | 3 | | 0.067137 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.648771 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.648854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.014542
Printed all double excitations greater than 0.199471
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1140827561 3.1043497084
2 0.1546615997 4.2085562126
3 0.7175496669 19.5255196755
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.909647928467649
@@ 8 2 -108.869069084861209
@@ 8 3 -108.306181017692808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4236 %
Double Excitation Contribution (+/-): 0.0705 % / 0.5058 %
||T1||/||T2|| : 13.1339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701061 |
| 7 2 | 1 1 | 4 | | 0.701061 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016945 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0166 %
Double Excitation Contribution (+/-): 0.0841 % / 0.8993 %
||T1||/||T2|| : 10.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700365 |
| 7 2 | 1 1 | 4 | | -0.700365 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.021558 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021558 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.032228 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.032228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5093 %
Double Excitation Contribution (+/-): 0.5480 % / 97.9427 %
||T1||/||T2|| : 0.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.037456 |
| 8 1 | 1 3 | 3 | | -0.114788 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.684891 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.684891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.024571
Printed all double excitations greater than 0.198485
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.0237306845847769
Iter. 1: Coupled cluster CC3 energy : -109.0863235312282171
Iter. 2: Coupled cluster CC3 energy : -109.0645403449697284
Iter. 3: Coupled cluster CC3 energy : -109.0665980034389690
Iter. 4: Coupled cluster CC3 energy : -109.0684119483043588
Iter. 5: Coupled cluster CC3 energy : -109.0692436483814589
Iter. 6: Coupled cluster CC3 energy : -109.0699581818794854
Iter. 7: Coupled cluster CC3 energy : -109.0702225472954012
Iter. 8: Coupled cluster CC3 energy : -109.0702570310081398
Iter. 9: Coupled cluster CC3 energy : -109.0702575224583626
Iter. 10: Coupled cluster CC3 energy : -109.0702569379064357
Iter. 11: Coupled cluster CC3 energy : -109.0702576735954779
Iter. 12: Coupled cluster CC3 energy : -109.0702574737419610
Iter. 13: Coupled cluster CC3 energy : -109.0702576567190647
Iter. 14: Coupled cluster CC3 energy : -109.0702577127502906
Iter. 15: Coupled cluster CC3 energy : -109.0702577474981894
Iter. 16: Coupled cluster CC3 energy : -109.0702577870283676
Iter. 17: Coupled cluster CC3 energy : -109.0702577908582498
CC3 energy converged to within 0.10D-07 is -109.070257790858
Final 2-norm of the CC vector function: 1.22100032D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5658815021
Total RSTAR energy: -109.0237306846
Total CC3 energy: -109.0702577909
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.382390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1903739598 5.1803389623
2 0.2697736258 7.3409137827
3 0.3252156618 8.8495683231
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.879883831108003
@@ 1 2 -108.800484165010062
@@ 1 3 -108.745042129102160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4076 %
Double Excitation Contribution : 99.5924 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.042921 |
| 3 3 | 1 1 | 18 | | 0.042921 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407400 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218520 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407400 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.012769
Printed all double excitations greater than 0.199592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3409 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 | 19 19 | 1073 | 0.285513 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571026 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285513 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285513 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571026 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5405 %
Double Excitation Contribution : 99.4595 %
||T1||/||T2|| : 0.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.050223 |
| 3 3 | 1 1 | 18 | | -0.050223 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.445483 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.445483 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.460826 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.460825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.014704
Printed all double excitations greater than 0.199459
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= 0.325216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191997 5.224500
2 0.271211 7.380013
3 0.327286 8.905901
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= 0.327286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191939 5.222938
2 0.271159 7.378618
3 0.327214 8.903957
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.743043385283400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4131 %
Double Excitation Contribution : 99.5869 %
||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 | 16 | | 0.043187 |
| 3 3 | 1 1 | 18 | | 0.043187 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407488 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218494 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407488 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.012855
Printed all double excitations greater than 0.199586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3786 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 | 19 19 | 1073 | 0.285524 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571032 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285524 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285519 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571024 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5633 %
Double Excitation Contribution : 99.4367 %
||T1||/||T2|| : 0.0753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.051317 |
| 3 3 | 1 1 | 18 | | -0.051317 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.448607 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.448606 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.458309 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.458309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9099
Printed all single excitations greater than 0.015011
Printed all double excitations greater than 0.199436
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= 0.271159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193464 5.264433
2 0.272517 7.415556
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= 0.272517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193428 5.263447
2 0.272484 7.414674
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.797773518426482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4181 %
Double Excitation Contribution : 99.5819 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.043426 |
| 3 3 | 1 1 | 18 | | 0.043426 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407559 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218471 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407559 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.012933
Printed all double excitations greater than 0.199581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4147 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 | 19 19 | 1073 | 0.285528 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571040 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285528 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285523 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571032 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
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= 0.193428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195487 5.319484
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195435 5.318065
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.874822501645468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4250 %
Double Excitation Contribution : 99.5750 %
||T1||/||T2|| : 0.0653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.043748 |
| 3 3 | 1 1 | 18 | | 0.043748 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407664 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218433 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407664 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.013039
Printed all double excitations greater than 0.199575
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.436778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917836445 5.2186984354
2 0.3650731984 9.9341470651
3 0.3659558752 9.9581659245
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.878474146370053
@@ 1 2 -108.705184592508004
@@ 1 3 -108.704301915636833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0893 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8659 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.020855 |
| 3 3 | 1 1 | 18 | | 0.020855 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.005977
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9679 %
Double Excitation Contribution (+/-): 14.9563 % / 84.0758 %
||T1||/||T2|| : 0.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.067367 |
| 3 3 | 1 1 | 18 | | -0.067367 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.264309 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.213159 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.264309 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.213159 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.856666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.019677
Printed all double excitations greater than 0.199030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9577 %
Double Excitation Contribution (+/-): 19.9893 % / 72.0530 %
||T1||/||T2|| : 0.2940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.278977 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.205985 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.205985 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.391907 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.554268 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.554268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.056419
Printed all double excitations greater than 0.191877
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= 0.365956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193804 5.273681
2 0.367735 10.006573
3 0.368672 10.032062
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= 0.368672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193728 5.271612
2 0.367635 10.003870
3 0.368571 10.029326
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= 0.368571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193731 5.271689
2 0.367639 10.003966
3 0.368574 10.029421
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.701683355225370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0892 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8661 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.020838 |
| 3 3 | 1 1 | 18 | | 0.020838 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.005973
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0093 %
Double Excitation Contribution (+/-): 14.9169 % / 84.0737 %
||T1||/||T2|| : 0.1010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.068857 |
| 3 3 | 1 1 | 18 | | -0.068857 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.263872 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.213143 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.263872 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.213143 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.856755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.020093
Printed all double excitations greater than 0.198988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0359 %
Double Excitation Contribution (+/-): 18.7476 % / 73.2165 %
||T1||/||T2|| : 0.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.280253 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.200053 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.200053 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.379655 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.561472 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.561472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.056695
Printed all double excitations greater than 0.191796
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= 0.367639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193757 5.272399
2 0.367672 10.004855
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.702586126206938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0892 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8661 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.020838 |
| 3 3 | 1 1 | 18 | | 0.020838 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.005973
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0093 %
Double Excitation Contribution (+/-): 14.9169 % / 84.0737 %
||T1||/||T2|| : 0.1010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.068857 |
| 3 3 | 1 1 | 18 | | -0.068857 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.263872 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.213143 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.263872 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.213143 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.856755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.020093
Printed all double excitations greater than 0.198988
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198314 5.396386
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198200 5.393305
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198203 5.393381
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.872054663539927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0890 %
Double Excitation Contribution (+/-): 0.0444 % / 99.8666 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.020809 |
| 3 3 | 1 1 | 18 | | 0.020809 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005966
Printed all double excitations greater than 0.199911
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.443000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2737727540 7.4497355956
2 0.3291701365 8.9571750539
3 0.3759519250 10.2301722756
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.796485036847400
@@ 2 2 -108.741087654388934
@@ 2 3 -108.694305865858567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8575 %
Double Excitation Contribution : 92.1425 %
||T1||/||T2|| : 0.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.058893 |
| 6 5 | 1 2 | 16 | | 0.271311 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.713613 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.223428 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.567220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.056062
Printed all double excitations greater than 0.191982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.007187 |
| 4 3 | 1 1 | 12 | | -0.007187 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492101 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492101 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.492101 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.492101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.002033
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1235 %
Double Excitation Contribution : 98.8765 %
||T1||/||T2|| : 0.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.027432 |
| 6 5 | 1 2 | 16 | | 0.100425 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.420540 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832807 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.235992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.021199
Printed all double excitations greater than 0.198873
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= 0.375952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276586 7.526276
2 0.331851 9.030115
3 0.378702 10.305011
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= 0.378702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276475 7.523269
2 0.331744 9.027206
3 0.378593 10.302044
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= 0.378593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276480 7.523398
2 0.331748 9.027322
3 0.378597 10.302161
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.691660326390888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0641 %
Double Excitation Contribution : 91.9359 %
||T1||/||T2|| : 0.2962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.059320 |
| 6 5 | 1 2 | 16 | | 0.274967 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.713156 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222683 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.566459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.056795
Printed all double excitations greater than 0.191766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.007177 |
| 4 3 | 1 1 | 12 | | -0.007177 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491932 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491932 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491932 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.002030
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1862 %
Double Excitation Contribution : 98.8138 %
||T1||/||T2|| : 0.1096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.027506 |
| 6 5 | 1 2 | 16 | | 0.103432 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.418421 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832871 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.237644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.021783
Printed all double excitations greater than 0.198810
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= 0.331748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278342 7.574074
2 0.333531 9.075841
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= 0.333531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278274 7.572231
2 0.333464 9.074024
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.736793538310906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2009 %
Double Excitation Contribution : 91.7991 %
||T1||/||T2|| : 0.2989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.059609 |
| 6 5 | 1 2 | 16 | | 0.277359 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.712818 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222232 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.565962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.057275
Printed all double excitations greater than 0.191624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.007177 |
| 4 3 | 1 1 | 12 | | -0.007177 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491821 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491821 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491821 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.002030
Printed all double excitations greater than 0.199990
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280372 7.629314
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280296 7.627254
Converged root to diff. 0.000076 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.789961353107927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3562 %
Double Excitation Contribution : 91.6438 %
||T1||/||T2|| : 0.3020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.059934 |
| 6 5 | 1 2 | 16 | | 0.280050 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.712483 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.221711 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.565343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.057814
Printed all double excitations greater than 0.191462
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.371823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373980282 6.4599289562
2 0.2861782719 7.7873069091
3 0.3091711646 8.4129753471
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.832859762652461
@@ 2 2 -108.784079518964106
@@ 2 3 -108.761086626238594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4327 %
Double Excitation Contribution (+/-): 4.8034 % / 93.7639 %
||T1||/||T2|| : 0.1206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.085172 |
| 6 5 | 1 2 | 16 | | 0.078963 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.646871 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.210707 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.023939
Printed all double excitations greater than 0.198562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2035 %
Double Excitation Contribution (+/-): 30.8079 % / 49.9886 %
||T1||/||T2|| : 0.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.434279 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.200544 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.548718 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.565718 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.346330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.087644
Printed all double excitations greater than 0.179774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0875 %
Double Excitation Contribution (+/-): 0.0973 % / 99.8152 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.020913 |
| 4 3 | 1 1 | 12 | | -0.020913 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493903 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493903 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493903 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005915
Printed all double excitations greater than 0.199913
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= 0.309171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239922 6.528612
2 0.289096 7.866694
3 0.311692 8.481565
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= 0.311692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239823 6.525915
2 0.288986 7.863702
3 0.311593 8.478881
Converged root to diff. 0.000099 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.758664629302928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3678 %
Double Excitation Contribution (+/-): 4.8243 % / 93.8078 %
||T1||/||T2|| : 0.1178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.085647 |
| 6 5 | 1 2 | 16 | | 0.074200 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.647114 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.211240 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.023391
Printed all double excitations greater than 0.198627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8278 %
Double Excitation Contribution (+/-): 30.5105 % / 49.6617 %
||T1||/||T2|| : 0.4973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.441299 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.201013 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.546065 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.563834 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.344585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.089057
Printed all double excitations greater than 0.179078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0879 %
Double Excitation Contribution (+/-): 0.0971 % / 99.8150 %
||T1||/||T2|| : 0.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | -0.020966 |
| 4 3 | 1 1 | 12 | | -0.020966 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493878 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493878 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493878 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005930
Printed all double excitations greater than 0.199912
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= 0.288986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240706 6.549949
2 0.289995 7.891171
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= 0.289995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240667 6.548877
2 0.289958 7.890171
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.780299348146173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3487 %
Double Excitation Contribution (+/-): 4.8299 % / 93.8214 %
||T1||/||T2|| : 0.1169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.085839 |
| 6 5 | 1 2 | 16 | | 0.072668 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.647184 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.211384 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.023226
Printed all double excitations greater than 0.198647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0377 %
Double Excitation Contribution (+/-): 30.4124 % / 49.5498 %
||T1||/||T2|| : 0.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.443633 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.201156 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.545186 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.563186 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.344007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.089527
Printed all double excitations greater than 0.178843
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242525 6.599441
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242456 6.597568
Converged root to diff. 0.000069 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.827801614309806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3075 %
Double Excitation Contribution (+/-): 4.8394 % / 93.8531 %
||T1||/||T2|| : 0.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.086181 |
| 6 5 | 1 2 | 16 | | 0.069351 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.647347 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.211635 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.022869
Printed all double excitations greater than 0.198688
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.443000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2737727537 7.4497355872
2 0.3291701363 8.9571750491
3 0.3759519241 10.2301722502
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.796485037158106
@@ 3 2 -108.741087654566940
@@ 3 3 -108.694305866793457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8575 %
Double Excitation Contribution : 92.1425 %
||T1||/||T2|| : 0.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.058893 |
| 7 5 | 1 2 | 16 | | 0.271311 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.223428 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.713613 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.567220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.056062
Printed all double excitations greater than 0.191982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.007187 |
| 4 2 | 1 1 | 7 | | -0.007187 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.492101 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.492100 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.492101 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.492101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.002033
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1235 %
Double Excitation Contribution : 98.8765 %
||T1||/||T2|| : 0.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.027432 |
| 7 5 | 1 2 | 16 | | -0.100425 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.420540 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.235992 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.021199
Printed all double excitations greater than 0.198873
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= 0.375952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276586 7.526276
2 0.331851 9.030115
3 0.378702 10.305011
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= 0.378702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276475 7.523269
2 0.331744 9.027206
3 0.378593 10.302044
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= 0.378593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276480 7.523398
2 0.331748 9.027322
3 0.378597 10.302161
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.691660326451327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0641 %
Double Excitation Contribution : 91.9359 %
||T1||/||T2|| : 0.2962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.059320 |
| 7 5 | 1 2 | 16 | | 0.274967 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222683 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.713156 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.566459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.056795
Printed all double excitations greater than 0.191766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.007177 |
| 4 2 | 1 1 | 7 | | -0.007177 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.491932 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.491932 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491932 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.491932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.002030
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1862 %
Double Excitation Contribution : 98.8138 %
||T1||/||T2|| : 0.1096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.027506 |
| 7 5 | 1 2 | 16 | | -0.103432 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.418421 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.237644 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.021783
Printed all double excitations greater than 0.198810
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= 0.331748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278342 7.574074
2 0.333531 9.075841
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= 0.333531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278274 7.572231
2 0.333464 9.074024
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.736793538289390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2009 %
Double Excitation Contribution : 91.7991 %
||T1||/||T2|| : 0.2989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.059609 |
| 7 5 | 1 2 | 16 | | 0.277359 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222232 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.712818 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.565962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.057275
Printed all double excitations greater than 0.191624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution : 99.9897 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.007177 |
| 4 2 | 1 1 | 7 | | -0.007177 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.491821 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.491821 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491821 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.491821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.002030
Printed all double excitations greater than 0.199990
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280372 7.629314
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280296 7.627254
Converged root to diff. 0.000076 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.789961353107628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3562 %
Double Excitation Contribution : 91.6438 %
||T1||/||T2|| : 0.3020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.059934 |
| 7 5 | 1 2 | 16 | | 0.280050 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.221711 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.712483 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.565343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.057814
Printed all double excitations greater than 0.191462
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.403496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2360626133 6.4235904676
2 0.2846289403 7.7451474531
3 0.3078386279 8.3767151772
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.834195177575580
@@ 3 2 -108.785628850509539
@@ 3 3 -108.762419163003926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4702 %
Double Excitation Contribution (+/-): 4.7925 % / 93.7373 %
||T1||/||T2|| : 0.1222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.084896 |
| 7 5 | 1 2 | 16 | | 0.081590 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.646725 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.210425 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.024250
Printed all double excitations greater than 0.198524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8814 %
Double Excitation Contribution (+/-): 30.9582 % / 50.1604 %
||T1||/||T2|| : 0.4825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.430613 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.566705 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.200253 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.550052 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.347254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.086905
Printed all double excitations greater than 0.180132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0872 %
Double Excitation Contribution (+/-): 0.0974 % / 99.8154 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.020884 |
| 4 2 | 1 1 | 7 | | -0.020884 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.493914 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.493925 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493922 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.493918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.005907
Printed all double excitations greater than 0.199913
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= 0.307839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239975 6.530053
2 0.289156 7.868323
3 0.311744 8.482985
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= 0.311744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239822 6.525877
2 0.288986 7.863719
3 0.311591 8.478834
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= 0.311591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239828 6.526042
2 0.288992 7.863874
3 0.311597 8.478997
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.758660383882031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3680 %
Double Excitation Contribution (+/-): 4.8241 % / 93.8079 %
||T1||/||T2|| : 0.1178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.085651 |
| 7 5 | 1 2 | 16 | | 0.074203 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.647119 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.211232 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.023392
Printed all double excitations greater than 0.198627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8271 %
Double Excitation Contribution (+/-): 30.5111 % / 49.6618 %
||T1||/||T2|| : 0.4973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.441290 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.563841 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.201020 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.546070 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.344563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.089055
Printed all double excitations greater than 0.179079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0879 %
Double Excitation Contribution (+/-): 0.0971 % / 99.8150 %
||T1||/||T2|| : 0.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.020963 |
| 4 2 | 1 1 | 7 | | -0.020963 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.493877 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.493877 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493877 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.493876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005929
Printed all double excitations greater than 0.199912
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= 0.288992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240706 6.549942
2 0.289995 7.891165
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= 0.289995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240667 6.548877
2 0.289958 7.890171
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.780299342914020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3487 %
Double Excitation Contribution (+/-): 4.8298 % / 93.8215 %
||T1||/||T2|| : 0.1169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.085838 |
| 7 5 | 1 2 | 16 | | 0.072672 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.647184 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.211381 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.023227
Printed all double excitations greater than 0.198647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0374 %
Double Excitation Contribution (+/-): 30.4127 % / 49.5500 %
||T1||/||T2|| : 0.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.443629 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.563188 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.201153 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.545189 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.344007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.089526
Printed all double excitations greater than 0.178844
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242525 6.599441
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242456 6.597554
Converged root to diff. 0.000069 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.827802149013266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3071 %
Double Excitation Contribution (+/-): 4.8391 % / 93.8538 %
||T1||/||T2|| : 0.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.086195 |
| 7 5 | 1 2 | 16 | | 0.069303 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.647336 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.211630 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.022865
Printed all double excitations greater than 0.198689
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.385559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2696922879 7.3387004646
2 0.3250971445 8.8463433034
3 0.3377148857 9.1896895075
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.800565502953276
@@ 4 2 -108.745160646400834
@@ 4 3 -108.732542905182797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3387 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495770 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495770 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495770 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2828 %
Double Excitation Contribution : 99.7172 %
||T1||/||T2|| : 0.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.036325 |
| 3 2 | 1 1 | 4 | | 0.036325 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.278274 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.656355 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.656355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.010636
Printed all double excitations greater than 0.199717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5002 %
Double Excitation Contribution : 99.4998 %
||T1||/||T2|| : 0.0709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.048745 |
| 3 2 | 1 1 | 4 | | -0.048745 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.673716 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.673716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.014144
Printed all double excitations greater than 0.199499
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= 0.337715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270900 7.371563
2 0.326843 8.893850
3 0.339037 9.225661
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= 0.339037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270867 7.370666
2 0.326796 8.892580
3 0.339001 9.224685
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.731256856324777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3707 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495773 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495773 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495773 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2930 %
Double Excitation Contribution : 99.7070 %
||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 | 6 | | 0.037002 |
| 3 2 | 1 1 | 4 | | 0.037002 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.275379 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.656887 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.656887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.010826
Printed all double excitations greater than 0.199707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5045 %
Double Excitation Contribution : 99.4955 %
||T1||/||T2|| : 0.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.048969 |
| 3 2 | 1 1 | 4 | | -0.048969 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.673902 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.673902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.014206
Printed all double excitations greater than 0.199495
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= 0.326796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271170 7.378912
2 0.327230 8.904386
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= 0.327230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271159 7.378620
2 0.327215 8.903973
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.743042794864351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3786 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495775 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495775 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495775 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2944 %
Double Excitation Contribution : 99.7056 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.037097 |
| 3 2 | 1 1 | 4 | | 0.037097 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.275101 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.656956 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.656956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.010852
Printed all double excitations greater than 0.199705
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272515 7.415515
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272483 7.414636
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.797774931957278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4146 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495779 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495779 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495779 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.406428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1926625798 5.2426154830
2 0.2446266869 6.6566307659
3 0.3546479839 9.6504625488
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.877595211016711
@@ 4 2 -108.825631103935820
@@ 4 3 -108.715609806973703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0893 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8660 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.020857 |
| 3 2 | 1 1 | 4 | | -0.020857 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.486786 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494977 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.486786 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.005978
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2387 %
Double Excitation Contribution (+/-): 0.1599 % / 99.6014 %
||T1||/||T2|| : 0.0489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.034356 |
| 3 2 | 1 1 | 4 | | 0.034356 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.465101 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.509713 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.465101 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.509713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.009772
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2418 %
Double Excitation Contribution (+/-): 10.0430 % / 88.7152 %
||T1||/||T2|| : 0.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.076144 |
| 3 2 | 1 1 | 4 | | 0.076144 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.453604 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.422849 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | -0.214996 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.338657 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.422849 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.338657 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | 0.214996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.022287
Printed all double excitations greater than 0.198754
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= 0.354648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194117 5.282195
2 0.246416 6.705307
3 0.356484 9.700411
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= 0.356484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194066 5.280809
2 0.246354 6.703628
3 0.356423 9.698757
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.713835034740683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0891 %
Double Excitation Contribution (+/-): 0.0447 % / 99.8662 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.020830 |
| 3 2 | 1 1 | 4 | | -0.020830 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.486849 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494934 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.486849 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005971
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2393 %
Double Excitation Contribution (+/-): 0.1570 % / 99.6037 %
||T1||/||T2|| : 0.0490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.034395 |
| 3 2 | 1 1 | 4 | | 0.034395 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.465958 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.509148 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.465958 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.509148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.009784
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2811 %
Double Excitation Contribution (+/-): 10.0844 % / 88.6346 %
||T1||/||T2|| : 0.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.077380 |
| 3 2 | 1 1 | 4 | | 0.077380 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.447700 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.423010 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | -0.215382 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.341556 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.423010 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.341556 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | 0.215382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.022637
Printed all double excitations greater than 0.198715
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= 0.246354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196992 5.360423
2 0.249914 6.800499
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= 0.249914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196900 5.357930
2 0.249804 6.797511
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= 0.249804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196903 5.358007
2 0.249807 6.797603
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.820450476465496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0889 %
Double Excitation Contribution (+/-): 0.0445 % / 99.8666 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.020803 |
| 3 2 | 1 1 | 4 | | -0.020803 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.487078 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494748 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.487078 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005964
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2410 %
Double Excitation Contribution (+/-): 0.1514 % / 99.6077 %
||T1||/||T2|| : 0.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.034511 |
| 3 2 | 1 1 | 4 | | 0.034511 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.467670 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.507984 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.467670 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.507984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.009817
Printed all double excitations greater than 0.199759
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198236 5.394277
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198203 5.393381
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.872054662850474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0889 %
Double Excitation Contribution (+/-): 0.0445 % / 99.8666 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.020798 |
| 3 2 | 1 1 | 4 | | -0.020798 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.487149 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494692 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.487149 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005963
Printed all double excitations greater than 0.199911
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.620666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1218175970 3.3148254352
2 0.1310447362 3.5659086660
3 0.4472091744 12.1691806675
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.948440193869544
@@ 5 2 -108.939213054639112
@@ 5 3 -108.623048616434986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1284 %
Double Excitation Contribution : 2.8716 %
||T1||/||T2|| : 5.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.290828 |
| 6 2 | 1 1 | 19 | | -0.659682 |
| 7 3 | 1 1 | 22 | | -0.659682 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.038577 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.038577 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063466 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8039 %
Double Excitation Contribution : 3.1961 %
||T1||/||T2|| : 5.5034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694740 |
| 7 3 | 1 1 | 22 | | -0.694740 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039602 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039602 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.075650 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040455 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.075650 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196778
Printed all double excitations greater than 0.035756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8625 %
Double Excitation Contribution : 8.1375 %
||T1||/||T2|| : 3.3599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.901012 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.136641 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.079301 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.079301 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.093346 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.093346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.191690
Printed all double excitations greater than 0.057053
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= 0.447209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147338 4.009264
2 0.173158 4.711876
3 0.467644 12.725243
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= 0.467644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145705 3.964842
2 0.168437 4.583414
3 0.465434 12.665098
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= 0.465434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145884 3.969707
2 0.168964 4.597733
3 0.465677 12.671711
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= 0.465677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145865 3.969190
2 0.168910 4.596282
3 0.465653 12.671057
Converged root to diff. 0.000024 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.604605004448786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6919 %
Double Excitation Contribution : 3.3081 %
||T1||/||T2|| : 5.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694189 |
| 7 3 | 1 1 | 22 | | -0.694189 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039822 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039822 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.075283 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040694 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.075283 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196664
Printed all double excitations greater than 0.036376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0173 %
Double Excitation Contribution : 2.9827 %
||T1||/||T2|| : 5.7032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.373682 |
| 6 2 | 1 1 | 19 | | -0.638381 |
| 7 3 | 1 1 | 22 | | -0.638381 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.039988 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.040421 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.040421 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063929 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5482 %
Double Excitation Contribution : 8.4518 %
||T1||/||T2|| : 3.2912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.876391 |
| 6 2 | 1 1 | 19 | | 0.213146 |
| 7 3 | 1 1 | 22 | | 0.213146 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.138819 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.082933 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.082933 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.098766 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.098766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.191362
Printed all double excitations greater than 0.058144
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= 0.168910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164642 4.480125
2 0.217566 5.920264
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= 0.217566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162143 4.412138
2 0.211776 5.762730
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= 0.211776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162446 4.420372
2 0.212497 5.782345
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= 0.212497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162409 4.419374
2 0.212408 5.779921
Converged root to diff. 0.000089 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.857849595586032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5502 %
Double Excitation Contribution : 3.4498 %
||T1||/||T2|| : 5.2903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.693485 |
| 7 3 | 1 1 | 22 | | -0.693485 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.044307 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039996 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039996 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.044307 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.074600 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040749 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.074600 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196520
Printed all double excitations greater than 0.037147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7683 %
Double Excitation Contribution : 3.2317 %
||T1||/||T2|| : 5.4720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.467652 |
| 6 2 | 1 1 | 19 | | -0.606217 |
| 7 3 | 1 1 | 22 | | -0.606217 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050061 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042916 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042916 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062945 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035954
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164962 4.488840
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164838 4.485473
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164844 4.485633
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.905413797525213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5293 %
Double Excitation Contribution : 3.4707 %
||T1||/||T2|| : 5.2737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.693377 |
| 7 3 | 1 1 | 22 | | -0.693377 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.045546 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040011 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040011 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045546 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.074466 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040733 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.074466 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037260
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.290118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0353997976 0.9632774934
2 0.0944185645 2.5692598354
3 0.2790427824 7.5931403625
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.034857993260786
@@ 5 2 -108.975839226350203
@@ 5 3 -108.791215008472079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4849 %
Double Excitation Contribution (+/-): 0.1210 % / 0.3941 %
||T1||/||T2|| : 13.8972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697360 |
| 7 3 | 1 1 | 22 | | 0.697360 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015201 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4984 %
Double Excitation Contribution (+/-): 0.0779 % / 0.4236 %
||T1||/||T2|| : 14.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.702729 |
| 7 3 | 1 1 | 22 | | -0.702729 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014848 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014848 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014589 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0112 %
Double Excitation Contribution (+/-): 0.1281 % / 0.8607 %
||T1||/||T2|| : 10.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.978223 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.033169 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.033169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019888
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= 0.279043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035445 0.964513
2 0.094837 2.580650
3 0.279231 7.598267
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= 0.279231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.035444 0.964492
2 0.094830 2.580459
3 0.279228 7.598183
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.791029695734494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4848 %
Double Excitation Contribution (+/-): 0.1211 % / 0.3941 %
||T1||/||T2|| : 13.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697341 |
| 7 3 | 1 1 | 22 | | 0.697341 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015210 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4981 %
Double Excitation Contribution (+/-): 0.0779 % / 0.4240 %
||T1||/||T2|| : 14.0798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.702722 |
| 7 3 | 1 1 | 22 | | -0.702722 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014845 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014845 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014574 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0113 %
Double Excitation Contribution (+/-): 0.1281 % / 0.8606 %
||T1||/||T2|| : 10.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.978207 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.033174 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.033174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019886
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= 0.094830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036294 0.987609
2 0.100920 2.746167
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= 0.100920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036272 0.987010
2 0.100747 2.741471
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= 0.100747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036273 0.987027
2 0.100752 2.741604
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.969505678991624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4882 %
Double Excitation Contribution (+/-): 0.1199 % / 0.3919 %
||T1||/||T2|| : 13.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697015 |
| 7 3 | 1 1 | 22 | | 0.697015 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015037 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4938 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4299 %
||T1||/||T2|| : 14.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.702610 |
| 7 3 | 1 1 | 22 | | -0.702610 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014817 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014817 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014547 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014229
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036530 0.994021
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036529 0.993997
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 -109.033729075221473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4890 %
Double Excitation Contribution (+/-): 0.1196 % / 0.3914 %
||T1||/||T2|| : 13.9539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.696923 |
| 7 3 | 1 1 | 22 | | 0.696923 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014992 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014296
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.578984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1590234252 4.3272475203
2 0.3104806960 8.4486095084
3 0.5110631698 13.9067362703
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.911234365703095
@@ 6 2 -108.759777094868070
@@ 6 3 -108.559194621010747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4640 %
Double Excitation Contribution : 4.5360 %
||T1||/||T2|| : 4.5876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.974397 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078131 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.105788 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.055569 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.053042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2963 %
Double Excitation Contribution : 3.7037 %
||T1||/||T2|| : 5.0990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.975277 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054649 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.075910 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.043499 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | 731 | 0.042119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5599 %
Double Excitation Contribution : 65.4401 %
||T1||/||T2|| : 0.7267
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 | | 0.566617 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.614169 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.244232 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.400454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.117575
Printed all double excitations greater than 0.161790
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= 0.511063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162797 4.429938
2 0.314221 8.550385
3 0.514900 14.011148
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= 0.514900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162600 4.424578
2 0.314023 8.545004
3 0.514695 14.005574
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= 0.514695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162610 4.424853
2 0.314033 8.545283
3 0.514708 14.005921
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.555549646058410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3548 %
Double Excitation Contribution : 4.6452 %
||T1||/||T2|| : 4.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.973778 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078376 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.108526 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.057360 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.053887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution : 3.7049 %
||T1||/||T2|| : 5.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.975147 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054373 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.075443 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.043247 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | 731 | 0.041802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2888 %
Double Excitation Contribution : 64.7112 %
||T1||/||T2|| : 0.7385
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 | | 0.572224 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.610102 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.240594 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.400056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.118809
Printed all double excitations greater than 0.160887
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= 0.314033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171199 4.658553
2 0.322892 8.786326
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= 0.322892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170880 4.649889
2 0.322561 8.777331
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= 0.322561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170892 4.650199
2 0.322573 8.777661
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.747684659148092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1144 %
Double Excitation Contribution : 4.8856 %
||T1||/||T2|| : 4.4123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.972381 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078788 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.114398 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061062 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2921 %
Double Excitation Contribution : 3.7079 %
||T1||/||T2|| : 5.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.974820 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053650 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.074215 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.042585 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | 731 | 0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038512
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175743 4.782197
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175605 4.778442
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175608 4.778545
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.894649471610592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9905 %
Double Excitation Contribution : 5.0095 %
||T1||/||T2|| : 4.3545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.971628 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078895 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.117370 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.062876 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044764
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.595827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177964689 3.2054049748
2 0.2676011533 7.2817977980
3 0.5152604029 14.0209487921
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.952461321923565
@@ 6 2 -108.802656637539968
@@ 6 3 -108.554997387934506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0244 %
Double Excitation Contribution (+/-): 0.1680 % / 0.8076 %
||T1||/||T2|| : 10.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.989072 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.022365 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027809 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022844 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.036411 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | -0.019824 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1554 %
Double Excitation Contribution (+/-): 0.0855 % / 0.7591 %
||T1||/||T2|| : 10.8349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.985975 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027519 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.027078 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020521 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.025364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7024 %
Double Excitation Contribution (+/-): 9.9956 % / 74.3020 %
||T1||/||T2|| : 0.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.108336 |
| 6 1 | 1 2 | 4 | | 0.372227 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.615661 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.282081 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.550681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.079252
Printed all double excitations greater than 0.183627
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= 0.515260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121770 3.313523
2 0.271288 7.382120
3 0.520764 14.170699
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= 0.520764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121522 3.306776
2 0.271056 7.375796
3 0.520413 14.161152
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= 0.520413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121538 3.307204
2 0.271070 7.376191
3 0.520437 14.161800
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.549821198447361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0127 %
Double Excitation Contribution (+/-): 0.1657 % / 0.8216 %
||T1||/||T2|| : 10.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988894 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.022861 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027449 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022937 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037276 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.020875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1565 %
Double Excitation Contribution (+/-): 0.0852 % / 0.7583 %
||T1||/||T2|| : 10.8424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.985907 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027329 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.026995 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020371 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.025186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5597 %
Double Excitation Contribution (+/-): 9.5366 % / 72.9037 %
||T1||/||T2|| : 0.4615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.108523 |
| 6 1 | 1 2 | 4 | | 0.397043 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.603788 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.275560 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.553743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.083809
Printed all double excitations greater than 0.181593
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= 0.271070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130502 3.551139
2 0.279793 7.613568
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= 0.279793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130257 3.544472
2 0.279548 7.606884
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= 0.279548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130264 3.544664
2 0.279555 7.607071
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.790703053000641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9882 %
Double Excitation Contribution (+/-): 0.1598 % / 0.8520 %
||T1||/||T2|| : 9.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988452 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023922 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026559 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023099 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.039054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.0844 % / 0.7552 %
||T1||/||T2|| : 10.8678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.985692 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026796 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.026713 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.019942 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.024695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134130 3.649855
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134041 3.647440
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.936216850079163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9795 %
Double Excitation Contribution (+/-): 0.1571 % / 0.8634 %
||T1||/||T2|| : 9.8485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988246 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024343 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026156 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023143 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.020748 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.039685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020204
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.578984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1590234252 4.3272475203
2 0.3104806960 8.4486095084
3 0.5110631698 13.9067362703
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.911234365703109
@@ 7 2 -108.759777094868070
@@ 7 3 -108.559194621010747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4640 %
Double Excitation Contribution : 4.5360 %
||T1||/||T2|| : 4.5876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.974397 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078131 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.105788 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.055569 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.053042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2963 %
Double Excitation Contribution : 3.7037 %
||T1||/||T2|| : 5.0990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.975277 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054649 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.075910 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.043499 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | 911 | 0.042119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5599 %
Double Excitation Contribution : 65.4401 %
||T1||/||T2|| : 0.7267
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 | | 0.566617 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.614169 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.244232 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.400454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.117575
Printed all double excitations greater than 0.161790
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= 0.511063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162797 4.429938
2 0.314221 8.550385
3 0.514900 14.011148
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= 0.514900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162600 4.424578
2 0.314023 8.545004
3 0.514695 14.005574
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= 0.514695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162610 4.424853
2 0.314033 8.545283
3 0.514708 14.005921
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.555549646058410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3548 %
Double Excitation Contribution : 4.6452 %
||T1||/||T2|| : 4.5307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.973778 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078376 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.108526 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.057360 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.053887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195300
Printed all double excitations greater than 0.043106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution : 3.7049 %
||T1||/||T2|| : 5.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.975147 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054373 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.075443 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.043247 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | 911 | 0.041802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2888 %
Double Excitation Contribution : 64.7112 %
||T1||/||T2|| : 0.7385
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 | | 0.572224 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.610102 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.240594 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.400056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.118809
Printed all double excitations greater than 0.160887
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= 0.314033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171199 4.658553
2 0.322892 8.786326
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= 0.322892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170880 4.649889
2 0.322561 8.777331
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= 0.322561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170892 4.650199
2 0.322573 8.777661
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.747684659148106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1144 %
Double Excitation Contribution : 4.8856 %
||T1||/||T2|| : 4.4123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.972381 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078788 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.114398 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061062 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2921 %
Double Excitation Contribution : 3.7079 %
||T1||/||T2|| : 5.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.974820 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053650 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.074215 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.042585 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | 911 | 0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038512
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175743 4.782197
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175605 4.778442
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175608 4.778545
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.894649471610592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9905 %
Double Excitation Contribution : 5.0095 %
||T1||/||T2|| : 4.3545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.971628 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078895 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.117370 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.062876 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044764
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.595827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1177964689 3.2054049748
2 0.2676011533 7.2817977980
3 0.5152604029 14.0209487921
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.952461321923565
@@ 7 2 -108.802656637539968
@@ 7 3 -108.554997387934506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0244 %
Double Excitation Contribution (+/-): 0.1680 % / 0.8076 %
||T1||/||T2|| : 10.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.989072 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027809 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022844 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.022365 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.036411 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | -0.019824 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.019755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1554 %
Double Excitation Contribution (+/-): 0.0855 % / 0.7591 %
||T1||/||T2|| : 10.8349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.985975 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027519 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.027078 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020521 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.025364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7024 %
Double Excitation Contribution (+/-): 9.9956 % / 74.3020 %
||T1||/||T2|| : 0.4316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.108336 |
| 7 1 | 1 2 | 4 | | 0.372227 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.615661 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.282081 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.550681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.079252
Printed all double excitations greater than 0.183627
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= 0.515260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121770 3.313523
2 0.271288 7.382120
3 0.520764 14.170699
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= 0.520764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121522 3.306776
2 0.271056 7.375796
3 0.520413 14.161152
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= 0.520413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121538 3.307204
2 0.271070 7.376191
3 0.520437 14.161800
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.549821198447361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0127 %
Double Excitation Contribution (+/-): 0.1657 % / 0.8216 %
||T1||/||T2|| : 10.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988894 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027449 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022937 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.022861 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037276 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1565 %
Double Excitation Contribution (+/-): 0.0852 % / 0.7583 %
||T1||/||T2|| : 10.8424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.985907 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027329 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.026995 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020371 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.025186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5597 %
Double Excitation Contribution (+/-): 9.5366 % / 72.9037 %
||T1||/||T2|| : 0.4615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.108523 |
| 7 1 | 1 2 | 4 | | 0.397043 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.603788 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.275560 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.553743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.083809
Printed all double excitations greater than 0.181593
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= 0.271070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130502 3.551139
2 0.279793 7.613568
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= 0.279793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130257 3.544472
2 0.279548 7.606884
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= 0.279548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130264 3.544664
2 0.279555 7.607071
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.790703053000641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9882 %
Double Excitation Contribution (+/-): 0.1598 % / 0.8520 %
||T1||/||T2|| : 9.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988452 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026559 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023099 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023922 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.039054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.0844 % / 0.7552 %
||T1||/||T2|| : 10.8678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.985692 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026796 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.026713 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.019942 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.024695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134130 3.649855
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134041 3.647440
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.936216850079163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9795 %
Double Excitation Contribution (+/-): 0.1571 % / 0.8634 %
||T1||/||T2|| : 9.8485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988246 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026156 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023143 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024343 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.020748 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.039685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020204
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.901006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0536940304 1.4610888903
2 0.0826812879 2.2498722931
3 0.7249977927 19.7281934879
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.016563760485226
@@ 8 2 -108.987576502918998
@@ 8 3 -108.345259998182215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4110 %
Double Excitation Contribution : 1.5890 %
||T1||/||T2|| : 7.8698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700596 |
| 7 2 | 1 1 | 4 | | -0.700596 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005982 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005981 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007951 |
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006853 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007951 |
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006853 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.007878 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.007878 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013051 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013051 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.011884 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014048 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015791 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015451 |
| 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005536 |
| 5 2 1 3 | 5 1 3 1 | 17 6 | 187 | -0.005268 |
| 5 2 1 3 | 2 2 2 1 | 8 7 | 212 | 0.005268 |
| 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005536 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.011884 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014048 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015451 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015791 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009737 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009737 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022086 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022086 |
| 6 3 1 1 | 2 1 3 3 | 8 5 | 394 | 0.005464 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.005968 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005898 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006631 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007205 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005305 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013294 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007205 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006036 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006234 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008036 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006349 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008292 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008036 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024168 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009324 |
| 6 7 1 5 | 1 1 1 1 | 1 13 | 547 | 0.005071 |
| 6 7 1 5 | 1 1 2 1 | 4 13 | 550 | 0.005071 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008292 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024169 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005116 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006349 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008198 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022086 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022086 |
| 7 2 1 1 | 2 1 3 3 | 8 5 | 754 | -0.005464 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.005968 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005898 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006631 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005305 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013294 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007205 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007205 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006036 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006349 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006234 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008036 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008292 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008036 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009324 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024169 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006349 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008292 |
| 7 6 1 5 | 1 2 1 1 | 1 14 | 927 | 0.005071 |
| 7 6 1 5 | 1 2 2 1 | 4 14 | 930 | -0.005071 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024169 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005116 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008198 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.011884 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.010582 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014048 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007380 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006950 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011569 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.023020 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008573 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.018802 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007518 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006773 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006665 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008880 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019142 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009231 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006821 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007089 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.010582 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008880 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.011884 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006950 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.023020 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008573 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019142 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007518 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006773 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006665 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007089 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006821 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014048 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.018802 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007380 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011569 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.005042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0277 %
Double Excitation Contribution : 2.9723 %
||T1||/||T2|| : 5.7135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695910 |
| 7 2 | 1 1 | 4 | | 0.695910 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.075648 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.038611 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.075648 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.038611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5539 %
Double Excitation Contribution : 99.4461 %
||T1||/||T2|| : 0.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.036605 |
| 7 2 | 1 1 | 4 | | 0.036605 |
| 8 1 | 1 3 | 3 | | 0.052079 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.690286 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.690311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.014885
Printed all double excitations greater than 0.199445
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= 0.724998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092920 2.528471
2 0.117573 3.199330
3 0.753248 20.496922
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= 0.753248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088104 2.397432
2 0.113223 3.080965
3 0.749446 20.393453
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= 0.749446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088776 2.415727
2 0.113830 3.097461
3 0.749970 20.407733
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= 0.749970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088687 2.413307
2 0.113749 3.095268
3 0.749899 20.405776
Converged root to diff. 0.000072 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.320359284065546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3659 %
Double Excitation Contribution : 1.6341 %
||T1||/||T2|| : 7.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700198 |
| 7 2 | 1 1 | 4 | | -0.700198 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005921 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005921 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008236 |
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006917 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008236 |
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006917 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.009755 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.005425 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.009755 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.005425 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013218 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013218 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012015 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.012329 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.012669 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.005270 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014191 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016201 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015713 |
| 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005482 |
| 5 2 1 3 | 5 1 3 1 | 17 6 | 187 | -0.005215 |
| 5 2 1 3 | 2 2 2 1 | 8 7 | 212 | 0.005215 |
| 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005482 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012015 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.012669 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.005270 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.012329 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014191 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015713 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016201 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009796 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009796 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022333 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022333 |
| 6 3 1 1 | 2 1 3 3 | 8 5 | 394 | 0.005314 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006105 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005791 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006694 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007405 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005360 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013450 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007405 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005257 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006105 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006236 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008492 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006399 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008226 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008492 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024433 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009411 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008226 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024433 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005335 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006399 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008288 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022333 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022333 |
| 7 2 1 1 | 2 1 3 3 | 8 5 | 754 | -0.005314 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006105 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005791 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006694 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005360 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013450 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007405 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007405 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005257 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006105 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006399 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006236 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008492 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008226 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008492 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009411 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024433 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006399 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008226 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024433 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005335 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008288 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012015 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014191 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007446 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.005734 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011686 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.019951 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008648 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019134 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007664 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006886 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006689 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019622 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009342 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006800 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007066 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012015 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.005734 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.019951 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008648 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019622 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007664 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006886 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006689 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007066 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006800 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014191 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019134 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007446 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011686 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.005113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9116 %
Double Excitation Contribution : 3.0884 %
||T1||/||T2|| : 5.6017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695277 |
| 7 2 | 1 1 | 4 | | 0.695277 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.075838 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.039923 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.075838 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.039923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5352 %
Double Excitation Contribution : 99.4648 %
||T1||/||T2|| : 0.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.034039 |
| 7 2 | 1 1 | 4 | | 0.034038 |
| 8 1 | 1 3 | 3 | | 0.053874 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.687678 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.687684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.014631
Printed all double excitations greater than 0.199464
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= 0.113749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146432 3.984619
2 0.167270 4.551649
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= 0.167270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143756 3.911798
2 0.164723 4.482331
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= 0.164723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143886 3.915344
2 0.164847 4.485701
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= 0.164847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143880 3.915175
2 0.164841 4.485541
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.905417172226777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0471 %
Double Excitation Contribution : 1.9529 %
||T1||/||T2|| : 7.0856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698516 |
| 7 2 | 1 1 | 4 | | -0.698516 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005875 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005875 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008948 |
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006939 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008948 |
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006939 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013267 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006485 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013267 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006485 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013588 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013588 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012151 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.026542 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.006471 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.024802 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.008857 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014325 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016766 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016020 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012151 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.024802 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.008857 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.026542 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.006471 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014325 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016020 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016766 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010014 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010014 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022635 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022635 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006246 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006748 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007721 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013656 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007721 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006196 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006199 |
| 6 1 1 3 | 1 2 3 1 | 7 9 | 473 | -0.006085 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009232 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006464 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008085 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009232 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024742 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009520 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008085 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024742 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005710 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006464 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008427 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022635 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022635 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006246 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006748 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013656 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007721 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007721 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006196 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006464 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006199 |
| 7 1 1 2 | 2 4 2 1 | 5 10 | 851 | 0.006085 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009232 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008085 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009232 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009520 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024742 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006464 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008085 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024742 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005710 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008427 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012151 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.012789 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014325 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007506 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011759 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013942 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008746 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019377 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007812 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007082 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006687 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.011050 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.007618 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020123 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009507 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006747 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007010 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.012789 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.011050 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012151 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.007618 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013942 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008746 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020123 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007812 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007082 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006687 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007010 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006747 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014325 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019377 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007506 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011759 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.005590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5289 %
Double Excitation Contribution : 3.4711 %
||T1||/||T2|| : 5.2734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693376 |
| 7 2 | 1 1 | 4 | | 0.693376 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.074469 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.040736 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.074469 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.040736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196498
Printed all double excitations greater than 0.037262
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144951 3.944331
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144900 3.942919
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.925358181163773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0385 %
Double Excitation Contribution : 1.9615 %
||T1||/||T2|| : 7.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698472 |
| 7 2 | 1 1 | 4 | | -0.698472 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005873 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005873 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008963 |
| 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006939 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008963 |
| 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006939 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013338 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006506 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013338 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006506 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013593 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013593 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012152 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.026799 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.006538 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.025022 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.008919 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014326 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016771 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016019 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012152 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.025022 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.008919 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.026799 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.006538 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014326 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016019 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016771 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010018 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010018 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022639 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022639 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006247 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006748 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007727 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013659 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007727 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006197 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006198 |
| 6 1 1 3 | 1 2 3 1 | 7 9 | 473 | -0.006107 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009243 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006464 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008081 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009243 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024745 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009521 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008081 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024745 |
| 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005717 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006464 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008430 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022639 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022639 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006247 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006748 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013659 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007727 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007727 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006197 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006464 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006198 |
| 7 1 1 2 | 2 4 2 1 | 5 10 | 851 | 0.006107 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009243 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008081 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009243 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009521 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024745 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006464 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008081 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024745 |
| 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005717 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008430 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012152 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013066 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014326 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007506 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011758 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013823 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008748 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019376 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007812 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007086 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006686 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.011289 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.007683 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020127 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009510 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006744 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007007 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013066 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.011289 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012152 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.007683 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013823 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008748 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020127 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007812 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007086 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006686 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007007 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006744 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014326 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019376 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007506 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011758 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.005602
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.717550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0684887652 1.8636741031
2 0.0993926855 2.7046125533
3 0.6127331499 16.6733171600
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.001769025690223
@@ 8 2 -108.970865105341630
@@ 8 3 -108.457524640962717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5138 %
Double Excitation Contribution (+/-): 0.0851 % / 0.4011 %
||T1||/||T2|| : 14.3066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.703118 |
| 7 2 | 1 1 | 4 | | 0.703118 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014457 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.013945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0395 %
Double Excitation Contribution (+/-): 0.1003 % / 0.8602 %
||T1||/||T2|| : 10.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702190 |
| 7 2 | 1 1 | 4 | | -0.702190 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.038914 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.022422 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.038914 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.022422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0536 %
Double Excitation Contribution (+/-): 0.4662 % / 98.4801 %
||T1||/||T2|| : 0.1032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.028705 |
| 8 1 | 1 3 | 3 | | -0.096617 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.691570 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.691570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.020529
Printed all double excitations greater than 0.198944
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= 0.612733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077315 2.103854
2 0.108302 2.947045
3 0.618650 16.834318
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= 0.618650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076884 2.092120
2 0.107863 2.935094
3 0.618332 16.825661
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= 0.618332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076907 2.092742
2 0.107886 2.935724
3 0.618349 16.826121
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.451909214547015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5098 %
Double Excitation Contribution (+/-): 0.0826 % / 0.4076 %
||T1||/||T2|| : 14.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.703005 |
| 7 2 | 1 1 | 4 | | 0.703005 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014516 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0392 %
Double Excitation Contribution (+/-): 0.0977 % / 0.8631 %
||T1||/||T2|| : 10.1527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702096 |
| 7 2 | 1 1 | 4 | | -0.702096 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.038638 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.022201 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.038638 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.022201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0701 %
Double Excitation Contribution (+/-): 0.4689 % / 98.4609 %
||T1||/||T2|| : 0.1040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.029103 |
| 8 1 | 1 3 | 3 | | -0.097332 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.691311 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.691311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.020689
Printed all double excitations greater than 0.198927
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= 0.107886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100541 2.735855
2 0.132611 3.608517
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= 0.132611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099805 2.715821
2 0.131819 3.586964
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= 0.131819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099828 2.716461
2 0.131843 3.587640
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.938414451668223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4946 %
Double Excitation Contribution (+/-): 0.0766 % / 0.4288 %
||T1||/||T2|| : 14.0312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702631 |
| 7 2 | 1 1 | 4 | | 0.702631 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014561 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0426 %
Double Excitation Contribution (+/-): 0.0913 % / 0.8661 %
||T1||/||T2|| : 10.1709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701806 |
| 7 2 | 1 1 | 4 | | -0.701806 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.037434 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.021259 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.037434 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.021259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019570
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100776 2.742260
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100749 2.741527
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.969508539254306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4939 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4297 %
||T1||/||T2|| : 14.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702613 |
| 7 2 | 1 1 | 4 | | 0.702613 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014553 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014228
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5658815021
Total MP2 energy: -109.1378231105
Total CC2 energy: -109.1828566776
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6220944 | 16.92805 | 136533.930 | 82.88 |
| ^1Ag | 2 | 0.7598343 | 20.67614 | 166764.351 | 29.33 |
| ^1Ag | 3 | 0.7958015 | 21.65486 | 174658.245 | 29.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5653482 | 15.38391 | 124079.578 | 95.06 |
| ^3Ag | 2 | 0.8031580 | 21.85504 | 176272.796 | 52.44 |
| ^3Ag | 3 | 0.8043694 | 21.88800 | 176538.675 | 46.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4685359 | 12.74951 | 102831.752 | 77.42 |
| ^1B3u | 2 | 0.9011024 | 24.52024 | 197769.116 | 60.01 |
| ^1B3u | 3 | 0.9541262 | 25.96309 | 209406.494 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4022567 | 10.94596 | 88285.150 | 95.03 |
| ^3B3u | 2 | 0.8678148 | 23.61444 | 190463.336 | 75.42 |
| ^3B3u | 3 | 0.9540004 | 25.95967 | 209378.882 | 3.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4685361 | 12.74952 | 102831.798 | 77.42 |
| ^1B2u | 2 | 0.9011024 | 24.52024 | 197769.120 | 60.01 |
| ^1B2u | 3 | 0.9541263 | 25.96310 | 209406.509 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4022566 | 10.94596 | 88285.115 | 95.03 |
| ^3B2u | 2 | 0.8678148 | 23.61444 | 190463.337 | 75.42 |
| ^3B2u | 3 | 0.9540003 | 25.95967 | 209378.859 | 3.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7958018 | 21.65487 | 174658.301 | 17.48 |
| ^1B1g | 2 | 0.8024946 | 21.83699 | 176127.196 | 16.60 |
| ^1B1g | 3 | 0.8629892 | 23.48313 | 189404.232 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8015833 | 21.81219 | 175927.208 | 44.26 |
| ^3B1g | 2 | 0.8043695 | 21.88801 | 176538.693 | 46.17 |
| ^3B1g | 3 | 0.8629881 | 23.48310 | 189403.995 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2876935 | 7.82854 | 63141.424 | 97.27 |
| ^1B1u | 2 | 0.3577236 | 9.73416 | 78511.263 | 96.10 |
| ^1B1u | 3 | 0.5271088 | 14.34336 | 115687.000 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1566838 | 4.26358 | 34388.122 | 99.40 |
| ^3B1u | 2 | 0.2092612 | 5.69429 | 45927.531 | 99.37 |
| ^3B1u | 3 | 0.3532480 | 9.61237 | 77528.969 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2484322 | 6.76018 | 54524.556 | 94.04 |
| ^1B2g | 2 | 0.4388378 | 11.94138 | 96313.769 | 97.44 |
| ^1B2g | 3 | 0.6897357 | 18.76866 | 151379.478 | 80.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2103477 | 5.72385 | 46165.985 | 98.38 |
| ^3B2g | 2 | 0.3905120 | 10.62637 | 85707.482 | 99.27 |
| ^3B2g | 3 | 0.6699232 | 18.22954 | 147031.148 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2484322 | 6.76018 | 54524.556 | 94.04 |
| ^1B3g | 2 | 0.4388378 | 11.94138 | 96313.769 | 97.44 |
| ^1B3g | 3 | 0.6897357 | 18.76866 | 151379.478 | 80.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2103477 | 5.72385 | 46165.985 | 98.38 |
| ^3B3g | 2 | 0.3905120 | 10.62637 | 85707.482 | 99.27 |
| ^3B3g | 3 | 0.6699232 | 18.22954 | 147031.148 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2559342 | 6.96432 | 56171.056 | 97.88 |
| ^1Au | 2 | 0.2876935 | 7.82854 | 63141.422 | 97.27 |
| ^1Au | 3 | 1.1143285 | 30.32242 | 244566.837 | 86.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2092601 | 5.69426 | 45927.291 | 99.37 |
| ^3Au | 2 | 0.2499799 | 6.80230 | 54864.255 | 99.16 |
| ^3Au | 3 | 1.1096059 | 30.19391 | 243530.341 | 96.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5607623153
2 ^1Ag -108.4230223792
3 ^1Ag -108.3870551527
1 ^3Ag -108.6175085191
2 ^3Ag -108.3796987176
3 ^3Ag -108.3784872835
1 ^1B3u -108.7143207387
2 ^1B3u -108.2817542739
3 ^1B3u -108.2287304799
1 ^3B3u -108.7805999333
2 ^3B3u -108.3150418582
3 ^3B3u -108.2288562883
1 ^1B2u -108.7143205290
2 ^1B2u -108.2817542580
3 ^1B2u -108.2287304112
1 ^3B2u -108.7806000934
2 ^3B2u -108.3150418540
3 ^3B2u -108.2288563929
1 ^1B1g -108.3870548971
2 ^1B1g -108.3803621197
3 ^1B1g -108.3198674881
1 ^3B1g -108.3812733312
2 ^3B1g -108.3784871999
3 ^3B1g -108.3198685724
1 ^1B1u -108.8951631773
2 ^1B1u -108.8251330378
3 ^1B1u -108.6557479182
1 ^3B1u -109.0261728646
2 ^3B1u -108.9735954483
3 ^3B1u -108.8296086984
1 ^1B2g -108.9344245198
2 ^1B2g -108.7440188537
3 ^1B2g -108.4931210203
1 ^3B2g -108.9725089694
2 ^3B2g -108.7923446545
3 ^3B2g -108.5129334681
1 ^1B3g -108.9344245198
2 ^1B3g -108.7440188537
3 ^1B3g -108.4931210203
1 ^3B3g -108.9725089694
2 ^3B3g -108.7923446545
3 ^3B3g -108.5129334681
1 ^1Au -108.9269225106
2 ^1Au -108.8951631894
3 ^1Au -108.0685281682
1 ^3Au -108.9735965386
2 ^3Au -108.9328767380
3 ^3Au -108.0732507887
Total SCF energy: -108.5658815021
Total RSTAR energy: -109.1828566776
Total CCSD energy: -109.0237306846
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2409436 | 6.55641 | 52881.011 | 0.55 |
| ^1Ag | 2 | 0.3094310 | 8.42004 | 67912.247 | 0.00 |
| ^1Ag | 3 | 0.3823899 | 10.40536 | 83924.875 | 2.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2402232 | 6.53681 | 52722.892 | 0.08 |
| ^3Ag | 2 | 0.4281193 | 11.64972 | 93961.317 | 2.30 |
| ^3Ag | 3 | 0.4367785 | 11.88535 | 95861.798 | 10.22 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3435438 | 9.34830 | 75399.147 | 16.32 |
| ^1B3u | 2 | 0.3940502 | 10.72265 | 86484.030 | 0.01 |
| ^1B3u | 3 | 0.4430003 | 12.05465 | 97227.319 | 6.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3090528 | 8.40975 | 67829.244 | 1.05 |
| ^3B3u | 2 | 0.3543687 | 9.64286 | 77774.935 | 60.60 |
| ^3B3u | 3 | 0.3718232 | 10.11782 | 81605.762 | 0.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3435436 | 9.34830 | 75399.113 | 16.32 |
| ^1B2u | 2 | 0.3940502 | 10.72265 | 86484.028 | 0.01 |
| ^1B2u | 3 | 0.4430003 | 12.05465 | 97227.320 | 6.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3090528 | 8.40976 | 67829.254 | 1.05 |
| ^3B2u | 2 | 0.3543687 | 9.64286 | 77774.947 | 60.60 |
| ^3B2u | 3 | 0.4034958 | 10.97968 | 88557.085 | 76.64 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3094311 | 8.42005 | 67912.267 | 0.00 |
| ^1B1g | 2 | 0.3823903 | 10.40537 | 83924.973 | 1.36 |
| ^1B1g | 3 | 0.3855592 | 10.49160 | 84620.461 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2402232 | 6.53681 | 52722.901 | 0.08 |
| ^3B1g | 2 | 0.3010237 | 8.19127 | 66067.073 | 0.27 |
| ^3B1g | 3 | 0.4064280 | 11.05947 | 89200.643 | 2.99 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2025960 | 5.51292 | 44464.680 | 95.49 |
| ^1B1u | 2 | 0.3006991 | 8.18244 | 65995.813 | 95.51 |
| ^1B1u | 3 | 0.6206655 | 16.88917 | 136220.338 | 88.04 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0273737 | 0.74488 | 6007.843 | 99.52 |
| ^3B1u | 2 | 0.1140836 | 3.10437 | 25038.456 | 99.42 |
| ^3B1u | 3 | 0.2901176 | 7.89450 | 63673.446 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1943951 | 5.28976 | 42664.796 | 94.54 |
| ^1B2g | 2 | 0.3514976 | 9.56474 | 77144.805 | 96.17 |
| ^1B2g | 3 | 0.5789840 | 15.75496 | 127072.307 | 51.12 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1465741 | 3.98848 | 32169.300 | 98.93 |
| ^3B2g | 2 | 0.2988315 | 8.13162 | 65585.937 | 99.15 |
| ^3B2g | 3 | 0.5958271 | 16.21328 | 130768.924 | 81.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1943951 | 5.28976 | 42664.796 | 94.54 |
| ^1B3g | 2 | 0.3514976 | 9.56474 | 77144.805 | 96.17 |
| ^1B3g | 3 | 0.5789840 | 15.75496 | 127072.307 | 51.12 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1465741 | 3.98848 | 32169.300 | 98.93 |
| ^3B3g | 2 | 0.2988315 | 8.13162 | 65585.937 | 99.15 |
| ^3B3g | 3 | 0.5958271 | 16.21328 | 130768.924 | 81.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1796722 | 4.88913 | 39433.483 | 97.09 |
| ^1Au | 2 | 0.2025964 | 5.51293 | 44464.772 | 95.49 |
| ^1Au | 3 | 0.9010064 | 24.51763 | 197748.043 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1140828 | 3.10435 | 25038.271 | 99.42 |
| ^3Au | 2 | 0.1546616 | 4.20856 | 33944.297 | 99.02 |
| ^3Au | 3 | 0.7175497 | 19.52552 | 157483.947 | 1.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7827870673
2 ^1Ag -108.7142997155
3 ^1Ag -108.6413408161
1 ^3Ag -108.7835075087
2 ^3Ag -108.5956114204
3 ^3Ag -108.5869521901
1 ^1B3u -108.6801868891
2 ^1B3u -108.6296804463
3 ^1B3u -108.5807304209
1 ^3B3u -108.7146779062
2 ^3B3u -108.6693620015
3 ^3B3u -108.6519074724
1 ^1B2u -108.6801870461
2 ^1B2u -108.6296804572
3 ^1B2u -108.5807304156
1 ^3B2u -108.7146778626
2 ^3B2u -108.6693619475
3 ^3B2u -108.6202349106
1 ^1B1g -108.7142996275
2 ^1B1g -108.6413403690
3 ^1B1g -108.6381714897
1 ^3B1g -108.7835074698
2 ^3B1g -108.7227069489
3 ^3B1g -108.6173026482
1 ^1B1u -108.8211346960
2 ^1B1u -108.7230316327
3 ^1B1u -108.4030651512
1 ^3B1u -108.9963569392
2 ^3B1u -108.9096470829
3 ^3B1u -108.7336131144
1 ^1B2g -108.8293355689
2 ^1B2g -108.6722330863
3 ^1B2g -108.4447466491
1 ^3B2g -108.8771565668
2 ^3B2g -108.7248991661
3 ^3B2g -108.4279036217
1 ^1B3g -108.8293355689
2 ^1B3g -108.6722330863
3 ^1B3g -108.4447466491
1 ^3B3g -108.8771565668
2 ^3B3g -108.7248991661
3 ^3B3g -108.4279036217
1 ^1Au -108.8440585154
2 ^1Au -108.8211342742
3 ^1Au -108.1227242952
1 ^3Au -108.9096479285
2 ^3Au -108.8690690849
3 ^3Au -108.3061810177
Total SCF energy: -108.5658815021
Total RSTAR energy: -109.0237306846
Total CC3 energy: -109.0702577909
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1954353 | 5.31806 | 42893.088 | 0.43 |
| ^1Ag | 2 | 0.2724843 | 7.41467 | 59803.385 | 0.00 |
| ^1Ag | 3 | 0.3272144 | 8.90396 | 71815.260 | 0.56 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1982031 | 5.39338 | 43500.558 | 0.09 |
| ^3Ag | 2 | 0.3676717 | 10.00485 | 80694.602 | 1.01 |
| ^3Ag | 3 | 0.3685744 | 10.02942 | 80892.738 | 8.04 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2802964 | 7.62725 | 61517.957 | 8.36 |
| ^1B3u | 2 | 0.3334643 | 9.07402 | 73186.943 | 0.01 |
| ^1B3u | 3 | 0.3785975 | 10.30216 | 83092.538 | 1.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2424562 | 6.59757 | 53212.979 | 1.31 |
| ^3B3u | 2 | 0.2899584 | 7.89017 | 63638.522 | 20.04 |
| ^3B3u | 3 | 0.3115932 | 8.47888 | 68386.794 | 0.09 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2802964 | 7.62725 | 61517.957 | 8.36 |
| ^1B2u | 2 | 0.3334643 | 9.07402 | 73186.943 | 0.01 |
| ^1B2u | 3 | 0.3785975 | 10.30216 | 83092.538 | 1.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2424556 | 6.59755 | 53212.862 | 1.31 |
| ^3B2u | 2 | 0.2899584 | 7.89017 | 63638.523 | 20.04 |
| ^3B2u | 3 | 0.3115974 | 8.47900 | 68387.725 | 0.09 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2724829 | 7.41464 | 59803.074 | 0.00 |
| ^1B1g | 2 | 0.3272150 | 8.90397 | 71815.390 | 0.29 |
| ^1B1g | 3 | 0.3390009 | 9.22468 | 74402.104 | 0.50 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1982031 | 5.39338 | 43500.558 | 0.09 |
| ^3B1g | 2 | 0.2498073 | 6.79760 | 54826.368 | 0.24 |
| ^3B1g | 3 | 0.3564228 | 9.69876 | 78225.752 | 1.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1648440 | 4.48563 | 36179.074 | 96.53 |
| ^1B1u | 2 | 0.2124082 | 5.77992 | 46618.210 | 96.77 |
| ^1B1u | 3 | 0.4656528 | 12.67106 | 102198.973 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0365287 | 0.99400 | 8017.126 | 99.49 |
| ^3B1u | 2 | 0.1007521 | 2.74160 | 22112.532 | 99.49 |
| ^3B1u | 3 | 0.2792281 | 7.59818 | 61283.483 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1756083 | 4.77855 | 38541.571 | 94.99 |
| ^1B2g | 2 | 0.3225731 | 8.77766 | 70796.619 | 96.29 |
| ^1B2g | 3 | 0.5147081 | 14.00592 | 112965.379 | 35.29 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1340409 | 3.64744 | 29418.586 | 98.98 |
| ^3B2g | 2 | 0.2795547 | 7.60707 | 61355.172 | 99.16 |
| ^3B2g | 3 | 0.5204366 | 14.16180 | 114222.628 | 17.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1756083 | 4.77855 | 38541.571 | 94.99 |
| ^1B3g | 2 | 0.3225731 | 8.77766 | 70796.619 | 96.29 |
| ^1B3g | 3 | 0.5147081 | 14.00592 | 112965.379 | 35.29 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1340409 | 3.64744 | 29418.586 | 98.98 |
| ^3B3g | 2 | 0.2795547 | 7.60707 | 61355.172 | 99.16 |
| ^3B3g | 3 | 0.5204366 | 14.16180 | 114222.628 | 17.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1448996 | 3.94292 | 31801.788 | 98.04 |
| ^1Au | 2 | 0.1648406 | 4.48554 | 36178.334 | 96.53 |
| ^1Au | 3 | 0.7498985 | 20.40578 | 164583.697 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1007493 | 2.74153 | 22111.905 | 99.49 |
| ^3Au | 2 | 0.1318433 | 3.58764 | 28936.268 | 99.04 |
| ^3Au | 3 | 0.6183486 | 16.82612 | 135711.825 | 1.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8748225016
2 ^1Ag -108.7977735184
3 ^1Ag -108.7430433853
1 ^3Ag -108.8720546635
2 ^3Ag -108.7025861262
3 ^3Ag -108.7016833552
1 ^1B3u -108.7899613531
2 ^1B3u -108.7367935383
3 ^1B3u -108.6916603264
1 ^3B3u -108.8278016143
2 ^3B3u -108.7802993481
3 ^3B3u -108.7586646293
1 ^1B2u -108.7899613531
2 ^1B2u -108.7367935383
3 ^1B2u -108.6916603265
1 ^3B2u -108.8278021490
2 ^3B2u -108.7802993429
3 ^3B2u -108.7586603839
1 ^1B1g -108.7977749320
2 ^1B1g -108.7430427949
3 ^1B1g -108.7312568563
1 ^3B1g -108.8720546629
2 ^3B1g -108.8204504765
3 ^3B1g -108.7138350347
1 ^1B1u -108.9054137975
2 ^1B1u -108.8578495956
3 ^1B1u -108.6046050044
1 ^3B1u -109.0337290752
2 ^3B1u -108.9695056790
3 ^3B1u -108.7910296957
1 ^1B2g -108.8946494716
2 ^1B2g -108.7476846591
3 ^1B2g -108.5555496461
1 ^3B2g -108.9362168501
2 ^3B2g -108.7907030530
3 ^3B2g -108.5498211984
1 ^1B3g -108.8946494716
2 ^1B3g -108.7476846591
3 ^1B3g -108.5555496461
1 ^3B3g -108.9362168501
2 ^3B3g -108.7907030530
3 ^3B3g -108.5498211984
1 ^1Au -108.9253581812
2 ^1Au -108.9054171722
3 ^1Au -108.3203592841
1 ^3Au -108.9695085393
2 ^3Au -108.9384144517
3 ^3Au -108.4519092145
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1963.571 404.597
Date and time (Linux) : Wed Oct 9 08:36:22 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 minutes 44 seconds
Total wall time used in DALTON: 6 minutes 45 seconds
Date and time (Linux) : Wed Oct 9 08:36:22 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink