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BSE-PES/Data/diatomics/N2/DZ/n2_n2-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:26:04 2019
Host name : nazare086.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 2.700
*******************************************************************
*********** 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 1.35000000 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 1.3500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
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: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.292993 0.000000 1.000000 0.000000
IC 14.292993 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35358.51 MHz ( 1.179433 cm-1)
@ Nuclear repulsion energy : 18.148148148148 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.673981 -1.238035 -0.527111
Huckel EHT eigenvalues for symmetry : 2
-0.597090
Huckel EHT eigenvalues for symmetry : 3
-0.597090
Huckel EHT eigenvalues for symmetry : 5
-15.675137 -0.850721 -0.312615
Huckel EHT eigenvalues for symmetry : 6
-0.420310
Huckel EHT eigenvalues for symmetry : 7
-0.420310
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:26:04 2019
Host name : nazare086.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 -108.593949576 1.76D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.015107
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.734251853 2.25D-01 -1.40D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010700
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.738103142 6.00D-02 -3.85D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012497
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.738431346 1.22D-02 -3.28D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011945
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.738446079 1.86D-03 -1.47D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012016
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.738446449 2.10D-04 -3.70D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011999
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.738446454 2.89D-05 -4.78D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011999
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.738446454 1.85D-06 -9.21D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011999
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.738446454 1.51D-07 -2.56D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.738446453628 1.51D-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 -15.77267310 -1.26458851 -0.58421635 0.84678324 0.94519356
1.87053048 2.29700498 3.72512250
2 B3u -0.49987460 0.91940106 1.70200711
3 B2u -0.49987460 0.91940106 1.70200711
4 B1g 1.87053048
5 B1u -15.77175452 -0.86913040 0.36296579 0.86256168 1.34158689
2.12233188 3.05018013 4.07029831
6 B2g 0.03522546 1.00558777 2.61961225
7 B3g 0.03522546 1.00558777 2.61961225
8 Au 2.12233188
E(LUMO) : 0.03522546 au (symmetry 7)
- E(HOMO) : -0.49987460 au (symmetry 2)
------------------------------------------
gap : 0.53510006 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.738446453628
@ Nuclear repulsion: 18.148148148148
@ Electronic energy: -126.886594601776
@ Final gradient norm: 0.000000150810
Date and time (Linux) : Wed Oct 9 08:26:04 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0023 -0.0043 -0.4115 0.0892 -0.0000 0.1676
2 N :s 0.0007 0.6685 0.2068 -1.7493 0.2806 -0.0000 0.7154
3 N :s 0.0012 -0.1140 0.1372 2.2240 -0.1658 0.0000 -0.6734
4 N :pz -0.0016 -0.1985 0.6714 -0.2054 -0.8863 0.0000 -0.5725
5 N :pz 0.0011 0.0487 -0.0573 0.2138 1.1996 -0.0000 0.5917
6 N :dxx -0.0005 -0.0041 0.0024 -0.1008 -0.0178 -0.3449 0.2256
7 N :dyy -0.0005 -0.0041 0.0024 -0.1008 -0.0178 0.3449 0.2256
8 N :dzz -0.0005 0.0160 -0.0216 -0.1529 0.1126 -0.0000 -0.3367
Orbital 8
1 N :s 0.1955
2 N :s 2.1248
3 N :s -0.2749
4 N :pz -0.0270
5 N :pz -0.0391
6 N :dxx -0.5636
7 N :dyy -0.5636
8 N :dzz -0.4693
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6064 -1.0530 0.1514
2 N :px 0.0346 1.1151 -0.0359
3 N :dxz -0.0360 0.0532 0.6343
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6064 -1.0530 0.1514
2 N :py 0.0346 1.1151 -0.0359
3 N :dyz -0.0360 0.0532 0.6343
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6898
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0099 0.0075 -0.0821 0.6176 -0.0000 -0.2600
2 N :s 0.0003 0.7335 -0.3911 -0.3627 2.4041 -0.0000 -0.7229
3 N :s -0.0002 0.0095 -0.8698 -0.1661 -5.1168 0.0000 2.8321
4 N :pz -0.0014 0.2191 0.6023 -0.9928 -0.3029 0.0000 -0.4494
5 N :pz 0.0016 -0.0337 0.8493 1.6196 1.9796 -0.0000 -1.2710
6 N :dxx -0.0004 0.0004 -0.0046 -0.0150 0.1207 -0.3629 -0.3466
7 N :dyy -0.0004 0.0004 -0.0046 -0.0150 0.1207 0.3629 -0.3466
8 N :dzz -0.0001 -0.0071 0.0083 -0.1136 0.1145 -0.0000 0.5993
Orbital 8
1 N :s 0.0938
2 N :s 1.7865
3 N :s 1.0978
4 N :pz 0.2679
5 N :pz -0.6441
6 N :dxx -0.5875
7 N :dyy -0.5875
8 N :dzz -0.6921
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6614 -1.0488 0.0346
2 N :px 0.1909 1.4773 -0.3215
3 N :dxz 0.0111 0.0097 0.8507
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6614 -1.0488 0.0346
2 N :py 0.1909 1.4773 -0.3215
3 N :dyz 0.0111 0.0097 0.8507
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7258
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:26:04 2019
Host name : nazare086.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 : -109.1863186695639314
Iter. 1: Coupled cluster CC2 energy : -109.1851621050103205
Iter. 2: Coupled cluster CC2 energy : -109.2038558053134523
Iter. 3: Coupled cluster CC2 energy : -109.2081550282053684
Iter. 4: Coupled cluster CC2 energy : -109.2082411255092467
Iter. 5: Coupled cluster CC2 energy : -109.2082729739961451
Iter. 6: Coupled cluster CC2 energy : -109.2082735457222213
Iter. 7: Coupled cluster CC2 energy : -109.2082737700167456
Iter. 8: Coupled cluster CC2 energy : -109.2082739418589625
Iter. 9: Coupled cluster CC2 energy : -109.2082738851519110
Iter. 10: Coupled cluster CC2 energy : -109.2082738910600597
CC2 energy converged to within 0.10D-07 is -109.208273891060
Final 2-norm of the CC vector function: 3.21237077D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7384464536
Total MP2 energy: -109.1863186696
Total CC2 energy: -109.2082738911
+--------------------------------------------+
! 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 0.7376655422 20.0729004873
2 0.9191941630 25.0125455334
3 0.9471626065 25.7736055943
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.470608348859287
@@ 1 2 -108.289079728042694
@@ 1 3 -108.261111284578206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8285 %
Double Excitation Contribution : 11.1715 %
||T1||/||T2|| : 2.8198
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 | | -0.932999 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.089044 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.087467 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.166949 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.087467 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.166959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.188498
Printed all double excitations greater than 0.066848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6275 %
Double Excitation Contribution : 45.3725 %
||T1||/||T2|| : 1.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.257549 |
| 1 1 | 2 3 | 12 | | -0.159356 |
| 2 2 | 1 1 | 16 | | 0.462432 |
| 3 3 | 1 1 | 18 | | 0.462410 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285482 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.490312 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.147821
Printed all double excitations greater than 0.134718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4372 %
Double Excitation Contribution : 36.5628 %
||T1||/||T2|| : 1.3172
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 | | -0.559437 |
| 3 3 | 1 1 | 18 | | 0.559435 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.397101 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.397100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.159295
Printed all double excitations greater than 0.120934
--------------------------
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 0.6811232913 18.5343075751
2 0.9216399014 25.0790974608
3 0.9496855484 25.8422583362
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.527150599715412
@@ 1 2 -108.286633989640194
@@ 1 3 -108.258588342657049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6587 %
Double Excitation Contribution (+/-): 1.0952 % / 2.2461 %
||T1||/||T2|| : 5.3785
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 | | -0.968429 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.043656 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.059835 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.076532 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.043656 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.059835 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.076532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1094 %
Double Excitation Contribution (+/-): 6.9433 % / 0.9473 %
||T1||/||T2|| : 3.4166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.522846 |
| 2 2 | 1 1 | 16 | | -0.540745 |
| 3 3 | 1 1 | 18 | | -0.540745 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.246220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5910 %
Double Excitation Contribution (+/-): 0.5012 % / 16.9078 %
||T1||/||T2|| : 2.1781
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 | | -0.639268 |
| 3 3 | 1 1 | 18 | | 0.639268 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.393031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.181759
Printed all double excitations greater than 0.083448
*******************************************************************************
--------------------------
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 0.4787097750 13.0263556136
2 0.9764980547 26.5718637474
3 1.0361367864 28.1947161883
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.729564116021947
@@ 2 2 -108.231775836335189
@@ 2 3 -108.172137104680459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0876 %
Double Excitation Contribution : 14.9124 %
||T1||/||T2|| : 2.3887
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 | | 0.913923 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.124050 |
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.091366 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.226264 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184563 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.095528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.184486
Printed all double excitations greater than 0.077233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5004 %
Double Excitation Contribution : 16.4996 %
||T1||/||T2|| : 2.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.886779 |
| 6 5 | 1 2 | 16 | | 0.204372 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.229091 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.205373 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.118003 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.101075 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.082276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.182757
Printed all double excitations greater than 0.081239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6163 %
Double Excitation Contribution : 6.3837 %
||T1||/||T2|| : 3.8295
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 | | 0.958342 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.060888 |
| 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | -0.065844 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.114815 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.107299 |
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.057075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193511
Printed all double excitations greater than 0.050532
*******************************************************************************
--------------------------
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 0.3939930972 10.7210975442
2 0.9511560618 25.8822730404
3 1.0067820118 27.3959321401
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.814280793853342
@@ 2 2 -108.257117829290792
@@ 2 3 -108.201491879211744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9189 %
Double Excitation Contribution (+/-): 0.7837 % / 2.2974 %
||T1||/||T2|| : 5.6086
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 | | 0.977815 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.045025 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.063713 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.063153 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.082322 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3086 %
Double Excitation Contribution (+/-): 2.0998 % / 5.5916 %
||T1||/||T2|| : 3.4643
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 | | 0.261222 |
| 2 1 | 1 3 | 5 | | 0.906386 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.156746 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.118696 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.122496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192155
Printed all double excitations greater than 0.055467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8751 %
Double Excitation Contribution (+/-): 0.5858 % / 1.5391 %
||T1||/||T2|| : 6.7869
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 | | 0.956945 |
| 2 1 | 1 3 | 5 | | -0.211646 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.052268 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.029316 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.037848 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.037911 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.041028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029154
*******************************************************************************
--------------------------
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 0.4787096809 13.0263530517
2 0.9764980983 26.5718649336
3 1.0361372928 28.1947299693
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.729564210169585
@@ 3 2 -108.231775792744557
@@ 3 3 -108.172136598236165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0877 %
Double Excitation Contribution : 14.9123 %
||T1||/||T2|| : 2.3887
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 | | 0.913923 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.091366 |
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.124049 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184563 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.226264 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.095529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.184486
Printed all double excitations greater than 0.077233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5005 %
Double Excitation Contribution : 16.4995 %
||T1||/||T2|| : 2.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.886779 |
| 7 5 | 1 2 | 16 | | -0.204372 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.205372 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.229090 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.101074 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.118002 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.082276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.182757
Printed all double excitations greater than 0.081239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6165 %
Double Excitation Contribution : 6.3835 %
||T1||/||T2|| : 3.8295
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 | | -0.958344 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.060886 |
| 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | 0.065844 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.107299 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.114816 |
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | -0.057074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193511
Printed all double excitations greater than 0.050531
*******************************************************************************
--------------------------
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 0.3939933145 10.7211034580
2 0.9511560708 25.8822732854
3 1.0067831664 27.3959635563
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.814280576525007
@@ 3 2 -108.257117820287561
@@ 3 3 -108.201490724688767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9190 %
Double Excitation Contribution (+/-): 0.7837 % / 2.2974 %
||T1||/||T2|| : 5.6086
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 | | 0.977815 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.045025 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.082321 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.063712 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044716 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.063153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3086 %
Double Excitation Contribution (+/-): 2.0999 % / 5.5915 %
||T1||/||T2|| : 3.4643
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 | | 0.261222 |
| 3 1 | 1 3 | 5 | | 0.906387 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.122493 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.156746 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.118699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.192155
Printed all double excitations greater than 0.055467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8752 %
Double Excitation Contribution (+/-): 0.5853 % / 1.5395 %
||T1||/||T2|| : 6.7870
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 | | -0.956940 |
| 3 1 | 1 3 | 5 | | 0.211663 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052265 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | -0.041026 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | -0.037846 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.029264 |
| 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | -0.037909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029153
*******************************************************************************
--------------------------
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 0.9471623018 25.7735973025
2 0.9553302470 25.9958583998
3 1.0702000583 29.1216249683
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.261111589295965
@@ 4 2 -108.252943644014195
@@ 4 3 -108.138073832746656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1324 %
Double Excitation Contribution : 51.8676 %
||T1||/||T2|| : 0.9633
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 | | -0.487294 |
| 3 2 | 1 1 | 4 | | -0.487308 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.370432 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.321371 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.370422 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.321362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.138755
Printed all double excitations greater than 0.144038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7029 %
Double Excitation Contribution : 51.2971 %
||T1||/||T2|| : 0.9744
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 | | 0.490361 |
| 3 2 | 1 1 | 4 | | -0.490341 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.345561 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.345563 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.345579 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.345577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.139575
Printed all double excitations greater than 0.143244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0002
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 | -0.683173 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.729235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
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 0.9496864929 25.8422840381
2 0.9541662694 25.9641849556
3 1.0701996172 29.1216129636
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.258587398131240
@@ 4 2 -108.254107621705515
@@ 4 3 -108.138074273909368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5909 %
Double Excitation Contribution (+/-): 0.5011 % / 16.9080 %
||T1||/||T2|| : 2.1781
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 | | 0.639194 |
| 3 2 | 1 1 | 4 | | 0.639340 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.212799 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.180284 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.212743 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.180242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.181759
Printed all double excitations greater than 0.083448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6988 %
Double Excitation Contribution (+/-): 0.4993 % / 20.8019 %
||T1||/||T2|| : 1.9221
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 | | -0.623517 |
| 3 2 | 1 1 | 4 | | 0.623150 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.250551 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.184167 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.250679 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.184275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.177425
Printed all double excitations greater than 0.092306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9998 %
||T1||/||T2|| : 0.0013
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 | | -0.000567 |
| 2 3 | 2 1 | 7 | | -0.000683 |
| 3 2 | 1 1 | 4 | | 0.000568 |
| 3 2 | 2 1 | 5 | | 0.000684 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.426008 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.567531 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.422711 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.563684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000251
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 0.2827525976 7.6940895691
2 0.4149358275 11.2909782255
3 0.6446322231 17.5413350969
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.925521293479562
@@ 5 2 -108.793338063527784
@@ 5 3 -108.563641667959871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6561 %
Double Excitation Contribution : 2.3439 %
||T1||/||T2|| : 6.4547
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 | | -0.696016 |
| 7 3 | 1 1 | 22 | | 0.696016 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.037235 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.036452 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.036452 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.037235 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.042165 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.042165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197642
Printed all double excitations greater than 0.030620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0038 %
Double Excitation Contribution : 2.9962 %
||T1||/||T2|| : 5.6900
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 | | -0.554956 |
| 6 2 | 1 1 | 19 | | 0.563807 |
| 7 3 | 1 1 | 22 | | 0.563807 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.043706 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.055801 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.055801 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037431 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0986 %
Double Excitation Contribution : 5.9014 %
||T1||/||T2|| : 3.9931
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 | | 0.836146 |
| 6 2 | 1 1 | 19 | | 0.297408 |
| 7 3 | 1 1 | 22 | | 0.297408 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.058154 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.088088 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.107170 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.107170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.194009
Printed all double excitations greater than 0.048585
*******************************************************************************
--------------------------
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 0.1635675013 4.4508981208
2 0.2115658585 5.7569998613
3 0.4748434718 12.9211481497
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.044706389808070
@@ 5 2 -108.996708032560448
@@ 5 3 -108.733430419300007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4921 %
Double Excitation Contribution (+/-): 0.1786 % / 0.3292 %
||T1||/||T2|| : 13.9966
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 | | 0.698238 |
| 7 3 | 1 1 | 22 | | 0.698238 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.015168 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.015168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.1341 % / 0.4015 %
||T1||/||T2|| : 13.6286
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 | | 0.700627 |
| 7 3 | 1 1 | 22 | | -0.700627 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.015481 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.015659 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.015659 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.015481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6367 %
Double Excitation Contribution (+/-): 0.4526 % / 0.9107 %
||T1||/||T2|| : 8.5061
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 | | 0.977031 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046243 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046243 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037473 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023352
*******************************************************************************
--------------------------
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 0.2477759428 6.7423263788
2 0.5599100595 15.2359277512
3 0.8044867940 21.8911992430
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.960497948213117
@@ 6 2 -108.648363831591126
@@ 6 3 -108.403787097072524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5468 %
Double Excitation Contribution : 5.4532 %
||T1||/||T2|| : 4.1639
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 | | 0.966727 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080229 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.128074 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7762 %
Double Excitation Contribution : 2.2238 %
||T1||/||T2|| : 6.6308
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 | | 0.974010 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032983 |
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.038354 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.041225 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.032371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0904 %
Double Excitation Contribution : 15.9096 %
||T1||/||T2|| : 2.2990
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 | | 0.891946 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.278087 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.184847 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.183402
Printed all double excitations greater than 0.079774
*******************************************************************************
--------------------------
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 0.2076528047 5.6505202512
2 0.5063308829 13.7779641931
3 0.7783010039 21.1786476474
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.000621086349980
@@ 6 2 -108.701943008119613
@@ 6 3 -108.429972887186580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5420 %
Double Excitation Contribution (+/-): 0.4623 % / 0.9957 %
||T1||/||T2|| : 8.2211
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 | | 0.985524 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024544 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.029075 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.024610 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.040604 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052058 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.040615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4099 %
Double Excitation Contribution (+/-): 0.1314 % / 0.4587 %
||T1||/||T2|| : 12.9793
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 | | 0.972842 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018098 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.015994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4060 %
Double Excitation Contribution (+/-): 0.4065 % / 2.1875 %
||T1||/||T2|| : 6.1278
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 | | 0.960492 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.038301 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.038935 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.090627 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.039936 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.047615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032212
*******************************************************************************
--------------------------
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 0.2477759428 6.7423263788
2 0.5599100595 15.2359277512
3 0.8044867940 21.8911992430
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.960497948213117
@@ 7 2 -108.648363831591126
@@ 7 3 -108.403787097072524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5468 %
Double Excitation Contribution : 5.4532 %
||T1||/||T2|| : 4.1639
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 | | 0.966727 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080229 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.128074 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7762 %
Double Excitation Contribution : 2.2238 %
||T1||/||T2|| : 6.6308
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 | | 0.974010 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032983 |
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.038354 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.041225 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.032371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0904 %
Double Excitation Contribution : 15.9096 %
||T1||/||T2|| : 2.2990
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 | | 0.891946 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.278087 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.184847 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.183402
Printed all double excitations greater than 0.079774
*******************************************************************************
--------------------------
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 0.2076528047 5.6505202512
2 0.5063308829 13.7779641931
3 0.7783010039 21.1786476474
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.000621086349980
@@ 7 2 -108.701943008119613
@@ 7 3 -108.429972887186580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5420 %
Double Excitation Contribution (+/-): 0.4623 % / 0.9957 %
||T1||/||T2|| : 8.2211
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 | | 0.985524 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.029075 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.024610 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024544 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.040604 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.040615 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4099 %
Double Excitation Contribution (+/-): 0.1314 % / 0.4587 %
||T1||/||T2|| : 12.9793
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 | | 0.972842 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018098 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.015994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4060 %
Double Excitation Contribution (+/-): 0.4065 % / 2.1875 %
||T1||/||T2|| : 6.1278
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 | | 0.960492 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.038301 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.038935 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.039936 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.090627 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032212
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2551391462 6.9426893354
2 0.2827522457 7.6940799929
3 1.1387633462 30.9873269389
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.953134744818001
@@ 8 2 -108.925521645399186
@@ 8 3 -108.069510544815600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1662 %
Double Excitation Contribution : 1.8338 %
||T1||/||T2|| : 7.3165
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 | | -0.697232 |
| 7 2 | 1 1 | 4 | | 0.697234 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.032685 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.031388 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.031382 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.032691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6561 %
Double Excitation Contribution : 2.3439 %
||T1||/||T2|| : 6.4548
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 | | 0.695998 |
| 7 2 | 1 1 | 4 | | 0.696035 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.035045 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.035038 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.042166 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.042159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197642
Printed all double excitations greater than 0.030620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8999 %
Double Excitation Contribution : 9.1001 %
||T1||/||T2|| : 3.1605
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 | | 0.670952 |
| 7 2 | 2 1 | 5 | | 0.670980 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.101240 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.118595 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.118599 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.101234 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.067200 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.067200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190683
Printed all double excitations greater than 0.060333
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2115590475 5.7568145257
2 0.2501249401 6.8062458466
3 1.1305874151 30.7648485366
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.996714843521090
@@ 8 2 -108.958148950921839
@@ 8 3 -108.077686475911122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4642 %
Double Excitation Contribution (+/-): 0.1341 % / 0.4016 %
||T1||/||T2|| : 13.6253
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 | | 0.700624 |
| 7 2 | 1 1 | 4 | | 0.700628 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016781 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2750 %
Double Excitation Contribution (+/-): 0.1618 % / 0.5632 %
||T1||/||T2|| : 11.7016
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 | | -0.701077 |
| 7 2 | 1 1 | 4 | | 0.701080 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.018852 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.018850 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.020893 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.020893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6853 %
Double Excitation Contribution (+/-): 0.4217 % / 1.8930 %
||T1||/||T2|| : 6.4964
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 | | 0.694208 |
| 7 2 | 2 1 | 5 | | 0.694245 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.045067 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.053886 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.053886 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.045066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030428
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 : -109.2082738910600597
Iter. 1: Coupled cluster CCSD energy : -109.0828629323759316
Iter. 2: Coupled cluster CCSD energy : -109.1256375156831098
Iter. 3: Coupled cluster CCSD energy : -109.1313074080862719
Iter. 4: Coupled cluster CCSD energy : -109.1364814723705194
Iter. 5: Coupled cluster CCSD energy : -109.1374891669460254
Iter. 6: Coupled cluster CCSD energy : -109.1376881642928964
Iter. 7: Coupled cluster CCSD energy : -109.1377517773643149
Iter. 8: Coupled cluster CCSD energy : -109.1377583585010171
Iter. 9: Coupled cluster CCSD energy : -109.1377557698302070
Iter. 10: Coupled cluster CCSD energy : -109.1377563768570411
Iter. 11: Coupled cluster CCSD energy : -109.1377553947310730
Iter. 12: Coupled cluster CCSD energy : -109.1377556539423637
Iter. 13: Coupled cluster CCSD energy : -109.1377555768457341
Iter. 14: Coupled cluster CCSD energy : -109.1377555765575948
CCSD energy converged to within 0.10D-07 is -109.137755576558
Final 2-norm of the CC vector function: 9.20236655D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7384464536
Total RSTAR energy: -109.2082738911
Total CCSD energy: -109.1377555766
+--------------------------------------------+
! 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 0.3703261818 10.0770880164
2 0.4370404274 11.8924749848
3 0.5148060304 14.0085846858
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.767429394741967
@@ 1 2 -108.700715149175551
@@ 1 3 -108.622949546196040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5510 %
Double Excitation Contribution : 99.4490 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.045306 |
| 3 3 | 1 1 | 18 | | -0.045306 |
| 5 5 | 1 2 | 26 | | 0.029636 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.391248 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.391248 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.014846
Printed all double excitations greater than 0.199448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8925 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 | 0.284787 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569580 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284790 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284787 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569580 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1025 %
Double Excitation Contribution : 99.8975 %
||T1||/||T2|| : 0.0320
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 | | -0.021492 |
| 2 2 | 2 1 | 17 | | 0.006687 |
| 3 3 | 1 1 | 18 | | 0.021492 |
| 3 3 | 2 1 | 19 | | -0.006687 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.692996 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.692995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.006404
Printed all double excitations greater than 0.199897
--------------------------
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 0.3691197580 10.0442595553
2 0.5646704307 15.3654640411
3 0.5699548626 15.5092607487
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.768635818525368
@@ 1 2 -108.573085145883368
@@ 1 3 -108.567800713950149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1124 %
Double Excitation Contribution (+/-): 0.0461 % / 99.8414 %
||T1||/||T2|| : 0.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.023115 |
| 3 3 | 1 1 | 18 | | 0.023115 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.006706
Printed all double excitations greater than 0.199888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2566 %
Double Excitation Contribution (+/-): 8.7049 % / 86.0385 %
||T1||/||T2|| : 0.2355
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 | | 0.155527 |
| 3 3 | 1 1 | 18 | | -0.155527 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.045854
Printed all double excitations greater than 0.194672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8202 %
Double Excitation Contribution (+/-): 81.6440 % / 12.5358 %
||T1||/||T2|| : 0.2486
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 | | 0.122597 |
| 3 3 | 1 1 | 18 | | 0.122597 |
| 5 5 | 1 2 | 26 | | 0.157090 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.227645 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.227645 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.853706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.048250
Printed all double excitations greater than 0.194093
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4181304076 11.3779071706
2 0.5414428017 14.7334081061
3 0.5733569491 15.6018362306
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.719625168975767
@@ 2 2 -108.596312774809746
@@ 2 3 -108.564398627485872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.3690 %
Double Excitation Contribution : 54.6310 %
||T1||/||T2|| : 0.9113
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 | | 0.666339 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.561986 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.186610 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.388593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.134713
Printed all double excitations greater than 0.147826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9447 %
Double Excitation Contribution : 62.0553 %
||T1||/||T2|| : 0.7820
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 | | 0.611851 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.160715 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.462529 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.548270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.123199
Printed all double excitations greater than 0.157550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9305 %
Double Excitation Contribution : 82.0695 %
||T1||/||T2|| : 0.4674
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 | | -0.417859 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.494645 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.205077 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.684510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.084689
Printed all double excitations greater than 0.181184
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3791723491 10.3178044741
2 0.4296856516 11.6923413542
3 0.4785910009 13.0231236041
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.758583227421639
@@ 2 2 -108.708069924995854
@@ 2 3 -108.659164575686376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6576 %
Double Excitation Contribution (+/-): 0.1094 % / 5.2330 %
||T1||/||T2|| : 4.2093
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 | | 0.965650 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.048056 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.046918 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.144887 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.046733 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.119846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.194584
Printed all double excitations greater than 0.046227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6067 %
Double Excitation Contribution (+/-): 12.5321 % / 85.8613 %
||T1||/||T2|| : 0.1278
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 | | -0.096952 |
| 2 1 | 2 3 | 6 | | 0.025544 |
| 6 5 | 1 2 | 16 | | -0.067405 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.619286 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.346144 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.655924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.025351
Printed all double excitations greater than 0.198387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2045 %
Double Excitation Contribution (+/-): 0.1123 % / 99.6833 %
||T1||/||T2|| : 0.0453
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 | | -0.031973 |
| 4 3 | 1 1 | 12 | | -0.031974 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.492502 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.492500 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.492508 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.492502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.009043
Printed all double excitations greater than 0.199795
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4181304081 11.3779071855
2 0.5414428347 14.7334090033
3 0.5733568922 15.6018346835
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.719625168426887
@@ 3 2 -108.596312741836471
@@ 3 3 -108.564398684341398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.3690 %
Double Excitation Contribution : 54.6310 %
||T1||/||T2|| : 0.9113
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 | | 0.666339 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.186608 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.561988 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.388591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.134713
Printed all double excitations greater than 0.147826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9447 %
Double Excitation Contribution : 62.0553 %
||T1||/||T2|| : 0.7820
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 | | 0.611851 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.160790 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.548195 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.462604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.123199
Printed all double excitations greater than 0.157550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9302 %
Double Excitation Contribution : 82.0698 %
||T1||/||T2|| : 0.4674
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 | | 0.417856 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.204941 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.494508 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.684649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.084688
Printed all double excitations greater than 0.181185
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3791723418 10.3178042735
2 0.4296856849 11.6923422607
3 0.4924050283 13.3990224119
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.758583234794244
@@ 3 2 -108.708069891680523
@@ 3 3 -108.645350548259216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6576 %
Double Excitation Contribution (+/-): 0.1094 % / 5.2330 %
||T1||/||T2|| : 4.2093
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 | | 0.965650 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.048056 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.144885 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.046919 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.046733 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.119847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.194584
Printed all double excitations greater than 0.046227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6066 %
Double Excitation Contribution (+/-): 12.5320 % / 85.8614 %
||T1||/||T2|| : 0.1278
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 | | -0.096951 |
| 3 1 | 2 3 | 6 | | 0.025545 |
| 7 5 | 1 2 | 16 | | -0.067401 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.619384 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.346143 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.655827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.025350
Printed all double excitations greater than 0.198387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7581 %
Double Excitation Contribution (+/-): 36.2852 % / 43.9566 %
||T1||/||T2|| : 0.4962
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 | | 0.440242 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.500221 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.592536 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.401856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.088900
Printed all double excitations greater than 0.179156
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4370403796 11.8924736844
2 0.5148060295 14.0085846615
3 0.5260527419 14.3146232747
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.700715196962349
@@ 4 2 -108.622949547089632
@@ 4 3 -108.611702834652334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8925 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 | -0.494814 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494813 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494813 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
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 : 14.0086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0520 %
Double Excitation Contribution : 99.9480 %
||T1||/||T2|| : 0.0228
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 | | -0.015305 |
| 2 3 | 2 1 | 7 | | 0.004763 |
| 3 2 | 1 1 | 4 | | -0.015305 |
| 3 2 | 2 1 | 5 | | 0.004763 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.518932 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.468282 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.518933 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.468283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.004561
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1590 %
Double Excitation Contribution : 97.8410 %
||T1||/||T2|| : 0.1485
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 | | -0.099247 |
| 2 3 | 2 1 | 7 | | 0.030338 |
| 3 2 | 1 1 | 4 | | -0.099247 |
| 3 2 | 2 1 | 5 | | 0.030338 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.229289 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.440581 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.483735 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.440581 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.483736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.029387
Printed all double excitations greater than 0.197829
*******************************************************************************
--------------------------
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 0.3691197701 10.0442598827
2 0.4287069479 11.6657094728
3 0.5406812188 14.7126843787
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.768635806494032
@@ 4 2 -108.709048628655353
@@ 4 3 -108.597074357800977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1124 %
Double Excitation Contribution (+/-): 0.0461 % / 99.8414 %
||T1||/||T2|| : 0.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.023115 |
| 3 2 | 1 1 | 4 | | 0.023115 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495245 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489726 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495245 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.006706
Printed all double excitations greater than 0.199888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3979 %
Double Excitation Contribution (+/-): 0.1113 % / 99.4908 %
||T1||/||T2|| : 0.0632
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 | | -0.043408 |
| 3 2 | 1 1 | 4 | | 0.043408 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.499497 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.483099 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.499497 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.483099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.012616
Printed all double excitations greater than 0.199602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2823 %
Double Excitation Contribution (+/-): 5.1037 % / 90.6140 %
||T1||/||T2|| : 0.2115
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 | | 0.139114 |
| 2 3 | 2 1 | 7 | | -0.045375 |
| 3 2 | 1 1 | 4 | | -0.139114 |
| 3 2 | 2 1 | 5 | | 0.045375 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.523675 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.374424 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.376850 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.374424 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.376850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.041388
Printed all double excitations greater than 0.195671
*******************************************************************************
--------------------------
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 0.2388773639 6.5001837277
2 0.3986096806 10.8467211698
3 0.6803248396 18.5125805977
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.898878212673665
@@ 5 2 -108.739145895912330
@@ 5 3 -108.457430736965478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1104 %
Double Excitation Contribution : 3.8896 %
||T1||/||T2|| : 4.9709
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 | | -0.689875 |
| 7 3 | 1 1 | 22 | | 0.689875 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.066429 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040271 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040271 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.066429 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.059378 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.047768 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059378 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.047768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196072
Printed all double excitations greater than 0.039444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3176 %
Double Excitation Contribution : 3.6824 %
||T1||/||T2|| : 5.1143
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 | | -0.598933 |
| 6 2 | 1 1 | 19 | | 0.535150 |
| 7 3 | 1 1 | 22 | | 0.535150 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.050004 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.047747 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.047747 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053244 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3531 %
Double Excitation Contribution : 7.6469 %
||T1||/||T2|| : 3.4752
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 | | 0.216916 |
| 5 1 | 1 3 | 13 | | 0.766956 |
| 6 2 | 1 1 | 19 | | 0.342762 |
| 7 3 | 1 1 | 22 | | 0.342762 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082916 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.096272 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.096272 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.071404 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.083372 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.071404 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.083372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192201
Printed all double excitations greater than 0.055306
*******************************************************************************
--------------------------
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 0.0990743145 2.6959492364
2 0.1645137096 4.4766457584
3 0.4507831038 12.2664322317
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.038681262086541
@@ 5 2 -108.973241867005385
@@ 5 3 -108.686972472800349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5046 %
Double Excitation Contribution (+/-): 0.1415 % / 0.3539 %
||T1||/||T2|| : 14.1719
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 | | 0.697900 |
| 7 3 | 1 1 | 22 | | 0.697900 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014413 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4344 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4893 %
||T1||/||T2|| : 13.2586
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 | | 0.700361 |
| 7 3 | 1 1 | 22 | | -0.700361 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.019413 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.019413 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015074 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6950 %
Double Excitation Contribution (+/-): 0.1917 % / 1.1132 %
||T1||/||T2|| : 8.6966
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 | | 0.972770 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.040559 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.040559 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.028581 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.028581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022847
*******************************************************************************
--------------------------
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 0.2305267441 6.2729518052
2 0.5129847648 13.9590255284
3 0.6752722984 18.3750939573
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.907228832427919
@@ 6 2 -108.624770811771626
@@ 6 3 -108.462483278187946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3772 %
Double Excitation Contribution : 5.6228 %
||T1||/||T2|| : 4.0969
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 | | 0.965946 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069842 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.140489 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081964 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194296
Printed all double excitations greater than 0.047425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6878 %
Double Excitation Contribution : 4.3122 %
||T1||/||T2|| : 4.7106
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 | | 0.958770 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.042844 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.093420 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.4440 %
Double Excitation Contribution : 52.5560 %
||T1||/||T2|| : 0.9501
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 | | 0.656020 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.538293 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.187752 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.388559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.137759
Printed all double excitations greater than 0.144991
*******************************************************************************
--------------------------
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 0.1840241288 5.0075512715
2 0.4591137924 12.4931218009
3 0.6679659121 18.1762770720
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.953731447799385
@@ 6 2 -108.678641784163361
@@ 6 3 -108.469789664505910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8199 %
Double Excitation Contribution (+/-): 0.1888 % / 0.9913 %
||T1||/||T2|| : 9.1511
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 | | 0.986857 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024933 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021770 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032640 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049159 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.022550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0982 %
Double Excitation Contribution (+/-): 0.0991 % / 0.8028 %
||T1||/||T2|| : 10.4826
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 | | 0.970793 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.019230 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.034250 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.019990 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.0759 %
Double Excitation Contribution (+/-): 5.0726 % / 43.8515 %
||T1||/||T2|| : 1.0218
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 | | 0.697473 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.360786 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.215885 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.512921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.142935
Printed all double excitations greater than 0.139892
*******************************************************************************
--------------------------
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 0.2305267441 6.2729518052
2 0.5129847648 13.9590255284
3 0.6752722984 18.3750939573
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.907228832427919
@@ 7 2 -108.624770811771626
@@ 7 3 -108.462483278187946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3772 %
Double Excitation Contribution : 5.6228 %
||T1||/||T2|| : 4.0969
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 | | 0.965946 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069842 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.140489 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081964 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194296
Printed all double excitations greater than 0.047425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6878 %
Double Excitation Contribution : 4.3122 %
||T1||/||T2|| : 4.7106
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 | | 0.958770 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.042844 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.093420 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.056936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.041532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.4440 %
Double Excitation Contribution : 52.5560 %
||T1||/||T2|| : 0.9501
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 | | 0.656020 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.538293 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.187752 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.388559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.137759
Printed all double excitations greater than 0.144991
*******************************************************************************
--------------------------
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 0.1840241288 5.0075512715
2 0.4591137924 12.4931218009
3 0.6679659121 18.1762770720
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.953731447799385
@@ 7 2 -108.678641784163361
@@ 7 3 -108.469789664505910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8199 %
Double Excitation Contribution (+/-): 0.1888 % / 0.9913 %
||T1||/||T2|| : 9.1511
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 | | 0.986857 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021770 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024933 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032640 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.022550 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0982 %
Double Excitation Contribution (+/-): 0.0991 % / 0.8028 %
||T1||/||T2|| : 10.4826
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 | | 0.970793 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.019230 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.034250 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.019990 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.028107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.0759 %
Double Excitation Contribution (+/-): 5.0726 % / 43.8515 %
||T1||/||T2|| : 1.0218
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 | | 0.697473 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.360786 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.215885 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.512921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.142935
Printed all double excitations greater than 0.139892
*******************************************************************************
--------------------------
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 0.2177757449 5.9259794657
2 0.2388774180 6.5001851998
3 0.9714602942 26.4347793089
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.919979831672279
@@ 8 2 -108.898878158574206
@@ 8 3 -108.166295282405528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5265 %
Double Excitation Contribution : 2.4735 %
||T1||/||T2|| : 6.2792
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 | | -0.694582 |
| 7 2 | 1 1 | 4 | | 0.694582 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.034167 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.032058 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.032058 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.034167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1103 %
Double Excitation Contribution : 3.8897 %
||T1||/||T2|| : 4.9708
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 | | 0.689875 |
| 7 2 | 1 1 | 4 | | 0.689874 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.039854 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.039854 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.059375 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.047791 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.059375 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.047790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196072
Printed all double excitations greater than 0.039445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5801 %
Double Excitation Contribution : 99.4199 %
||T1||/||T2|| : 0.0764
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 | | 0.023227 |
| 7 2 | 1 1 | 4 | | 0.023221 |
| 8 1 | 1 3 | 3 | | 0.066668 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.651500 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.651673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.015233
Printed all double excitations greater than 0.199419
*******************************************************************************
--------------------------
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 0.1645134770 4.4766394312
2 0.2015707256 5.4850184585
3 0.7408425381 20.1593509438
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.973242099527994
@@ 8 2 -108.936184851005066
@@ 8 3 -108.396913038440246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4344 %
Double Excitation Contribution (+/-): 0.0763 % / 0.4893 %
||T1||/||T2|| : 13.2585
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 | | 0.700357 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015411 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015410 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015070 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0342 %
Double Excitation Contribution (+/-): 0.0935 % / 0.8723 %
||T1||/||T2|| : 10.1264
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 | | -0.699872 |
| 7 2 | 1 1 | 4 | | 0.699873 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.029586 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.023634 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.029586 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.023635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4414 %
Double Excitation Contribution (+/-): 0.3576 % / 98.2010 %
||T1||/||T2|| : 0.1209
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 | | 0.047457 |
| 8 1 | 1 3 | 3 | | -0.109127 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.689745 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.689750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.024012
Printed all double excitations greater than 0.198553
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 : -109.1377555765575948
Iter. 1: Coupled cluster CC3 energy : -109.1743969136025214
Iter. 2: Coupled cluster CC3 energy : -109.1652410542204166
Iter. 3: Coupled cluster CC3 energy : -109.1665690689822981
Iter. 4: Coupled cluster CC3 energy : -109.1669536234513913
Iter. 5: Coupled cluster CC3 energy : -109.1671366180950713
Iter. 6: Coupled cluster CC3 energy : -109.1672191277204575
Iter. 7: Coupled cluster CC3 energy : -109.1672506092437800
Iter. 8: Coupled cluster CC3 energy : -109.1672529176207718
Iter. 9: Coupled cluster CC3 energy : -109.1672532361249068
Iter. 10: Coupled cluster CC3 energy : -109.1672531759202656
Iter. 11: Coupled cluster CC3 energy : -109.1672533153153068
Iter. 12: Coupled cluster CC3 energy : -109.1672533378723671
Iter. 13: Coupled cluster CC3 energy : -109.1672533694794822
Iter. 14: Coupled cluster CC3 energy : -109.1672533788286046
CC3 energy converged to within 0.10D-07 is -109.167253378829
Final 2-norm of the CC vector function: 5.03560740D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7384464536
Total RSTAR energy: -109.1377555766
Total CC3 energy: -109.1672533788
+--------------------------------------------+
! 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= 0.514806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3084492695 8.3933315812
2 0.3847325205 10.4691044346
3 0.4455978447 12.1253341549
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.858804109343893
@@ 1 2 -108.782520858283490
@@ 1 3 -108.721655534140254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4005 %
Double Excitation Contribution : 99.5995 %
||T1||/||T2|| : 0.0634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.040224 |
| 3 3 | 1 1 | 18 | | -0.040224 |
| 5 5 | 1 2 | 26 | | 0.016482 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389686 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389686 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012658
Printed all double excitations greater than 0.199599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4691 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 | 0.284738 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569477 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284738 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284739 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569477 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
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 : 12.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0752 %
Double Excitation Contribution : 99.9248 %
||T1||/||T2|| : 0.0274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | -0.010554 |
| 2 2 | 1 1 | 16 | | 0.016515 |
| 2 2 | 2 1 | 17 | | -0.006379 |
| 3 3 | 1 1 | 18 | | -0.016515 |
| 3 3 | 2 1 | 19 | | 0.006379 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.204830 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.204830 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.630923 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.630923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.005486
Printed all double excitations greater than 0.199925
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= 0.445598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310222 8.441568
2 0.386303 10.511849
3 0.447984 12.190253
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= 0.447984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310164 8.439990
2 0.386250 10.510408
3 0.447905 12.188122
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.719348107373477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4050 %
Double Excitation Contribution : 99.5950 %
||T1||/||T2|| : 0.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.040402 |
| 3 3 | 1 1 | 18 | | -0.040402 |
| 5 5 | 1 2 | 26 | | 0.016918 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389736 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389736 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012727
Printed all double excitations greater than 0.199595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5104 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 | 0.284743 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569475 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284743 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284740 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569467 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
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 : 12.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0701 %
Double Excitation Contribution : 99.9299 %
||T1||/||T2|| : 0.0265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | -0.010074 |
| 2 2 | 1 1 | 16 | | 0.015973 |
| 2 2 | 2 1 | 17 | | -0.006113 |
| 3 3 | 1 1 | 18 | | -0.015973 |
| 3 3 | 2 1 | 19 | | 0.006113 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.635780 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.635780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8995
Printed all single excitations greater than 0.005295
Printed all double excitations greater than 0.199930
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= 0.386250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311679 8.481225
2 0.387596 10.547026
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= 0.387596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311648 8.480367
2 0.387567 10.546242
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.779686100536736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4086 %
Double Excitation Contribution : 99.5914 %
||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 | | -0.040551 |
| 3 3 | 1 1 | 18 | | -0.040551 |
| 5 5 | 1 2 | 26 | | 0.017234 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389771 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389771 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012784
Printed all double excitations greater than 0.199591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5462 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 | 0.284743 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569474 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284743 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284740 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569467 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
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= 0.311648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313437 8.529064
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313397 8.527975
Converged root to diff. 0.000040 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.853856049388853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4129 %
Double Excitation Contribution : 99.5871 %
||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 | | -0.040722 |
| 3 3 | 1 1 | 18 | | -0.040722 |
| 5 5 | 1 2 | 26 | | 0.017672 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389825 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389825 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012852
Printed all double excitations greater than 0.199587
--------------------------
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= 0.569955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3096192067 8.4251671935
2 0.4902224837 13.3396323526
3 0.4906547861 13.3513958989
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.857634172083181
@@ 1 2 -108.677030895119699
@@ 1 3 -108.676598592733541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1053 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8491 %
||T1||/||T2|| : 0.0325
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 | | -0.022449 |
| 3 3 | 1 1 | 18 | | 0.022449 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006489
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3220 %
Double Excitation Contribution (+/-): 9.3128 % / 88.3652 %
||T1||/||T2|| : 0.1542
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 | | 0.101059 |
| 2 2 | 2 1 | 17 | | -0.036911 |
| 3 3 | 1 1 | 18 | | -0.101059 |
| 3 3 | 2 1 | 19 | | 0.036911 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.899700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9125
Printed all single excitations greater than 0.030476
Printed all double excitations greater than 0.197664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5130 %
Double Excitation Contribution (+/-): 83.8467 % / 13.6403 %
||T1||/||T2|| : 0.1606
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 | | 0.063321 |
| 3 3 | 1 1 | 18 | | 0.063321 |
| 5 5 | 1 2 | 26 | | 0.122748 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.199421 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.238601 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.199421 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.238601 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.861438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.031705
Printed all double excitations greater than 0.197471
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= 0.490655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311651 8.480465
2 0.492860 13.411398
3 0.493493 13.428623
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= 0.493493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311580 8.478529
2 0.492768 13.408907
3 0.493394 13.425937
Converged root to diff. 0.000099 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.673859259043979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1055 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8489 %
||T1||/||T2|| : 0.0325
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 | | -0.022475 |
| 3 3 | 1 1 | 18 | | 0.022475 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006496
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4034 %
Double Excitation Contribution (+/-): 9.2903 % / 88.3063 %
||T1||/||T2|| : 0.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.102968 |
| 2 2 | 2 1 | 17 | | -0.037144 |
| 3 3 | 1 1 | 18 | | -0.102968 |
| 3 3 | 2 1 | 19 | | 0.037144 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.899445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.031006
Printed all double excitations greater than 0.197582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5825 %
Double Excitation Contribution (+/-): 83.7994 % / 13.6181 %
||T1||/||T2|| : 0.1628
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 | | 0.065242 |
| 3 3 | 1 1 | 18 | | 0.065242 |
| 5 5 | 1 2 | 26 | | 0.123429 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.199285 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.238428 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.199285 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.238428 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.861261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.032140
Printed all double excitations greater than 0.197401
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= 0.492768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311598 8.479023
2 0.492790 13.409496
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.674463464025877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1055 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8489 %
||T1||/||T2|| : 0.0325
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 | | -0.022475 |
| 3 3 | 1 1 | 18 | | 0.022475 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006497
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4034 %
Double Excitation Contribution (+/-): 9.2903 % / 88.3063 %
||T1||/||T2|| : 0.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.102967 |
| 2 2 | 2 1 | 17 | | -0.037144 |
| 3 3 | 1 1 | 18 | | -0.102967 |
| 3 3 | 2 1 | 19 | | 0.037144 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.899445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.031006
Printed all double excitations greater than 0.197582
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315872 8.595325
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315777 8.592722
Converged root to diff. 0.000096 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.851476645462569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1061 %
Double Excitation Contribution (+/-): 0.0455 % / 99.8484 %
||T1||/||T2|| : 0.0326
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 | | -0.022538 |
| 3 3 | 1 1 | 18 | | 0.022538 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006514
Printed all double excitations greater than 0.199894
*******************************************************************************
--------------------------
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= 0.573357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3565085791 9.7010919197
2 0.4316844044 11.7467301863
3 0.4752890998 12.9332743063
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.810744799739282
@@ 2 2 -108.735568974403606
@@ 2 3 -108.691964278998412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0740 %
Double Excitation Contribution : 79.9260 %
||T1||/||T2|| : 0.5012
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 | | 0.441054 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.662608 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213360 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.521398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.089608
Printed all double excitations greater than 0.178803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0252 %
Double Excitation Contribution : 99.9748 %
||T1||/||T2|| : 0.0159
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 | | -0.011219 |
| 4 3 | 1 1 | 12 | | -0.011219 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493850 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493849 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493850 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.493849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.003173
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7590 %
Double Excitation Contribution : 90.2410 %
||T1||/||T2|| : 0.3289
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 | | 0.308160 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.326115 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.793605 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.340668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.062479
Printed all double excitations greater than 0.189991
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= 0.475289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359853 9.792103
2 0.435337 11.846131
3 0.478702 13.026156
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= 0.478702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359744 9.789131
2 0.435215 11.842793
3 0.478590 13.023098
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= 0.478590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359748 9.789236
2 0.435219 11.842903
3 0.478594 13.023194
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 -108.688659796912077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8430 %
Double Excitation Contribution : 79.1570 %
||T1||/||T2|| : 0.5131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.449564 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.659963 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212486 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.517855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.091308
Printed all double excitations greater than 0.177940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0254 %
Double Excitation Contribution : 99.9746 %
||T1||/||T2|| : 0.0159
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 | | -0.011270 |
| 4 3 | 1 1 | 12 | | -0.011270 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493774 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493774 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493774 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.493774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.003188
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7949 %
Double Excitation Contribution : 89.2051 %
||T1||/||T2|| : 0.3479
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 | | 0.324390 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.313660 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.788052 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.348886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.065711
Printed all double excitations greater than 0.188897
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= 0.435219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361134 9.826944
2 0.436749 11.884535
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= 0.436749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361086 9.825658
2 0.436695 11.883087
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.730557961526358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1603 %
Double Excitation Contribution : 78.8397 %
||T1||/||T2|| : 0.5181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.453027 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.658882 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212126 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.516373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.092001
Printed all double excitations greater than 0.177583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
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 | | -0.011290 |
| 4 3 | 1 1 | 12 | | -0.011290 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493745 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493745 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493745 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.493745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.003193
Printed all double excitations greater than 0.199975
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363382 9.888124
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363315 9.886304
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.803938373650013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7070 %
Double Excitation Contribution : 78.2930 %
||T1||/||T2|| : 0.5265
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 | | 0.458934 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.657021 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211533 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.513774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.093182
Printed all double excitations greater than 0.176967
*******************************************************************************
--------------------------
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= 0.478591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3449133151 9.3855687355
2 0.3580114284 9.7419865288
3 0.3998817843 10.8813368709
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.822340063757196
@@ 2 2 -108.809241950464042
@@ 2 3 -108.767371594536428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6815 %
Double Excitation Contribution (+/-): 6.9149 % / 73.4035 %
||T1||/||T2|| : 0.4950
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 | | 0.432990 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.502590 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.255218 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.660637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.088728
Printed all double excitations greater than 0.179241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4626 %
Double Excitation Contribution (+/-): 11.4862 % / 25.0512 %
||T1||/||T2|| : 1.3179
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 | | 0.789955 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.320284 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.333120 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.362010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.159327
Printed all double excitations greater than 0.120892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1469 %
Double Excitation Contribution (+/-): 0.1127 % / 99.7404 %
||T1||/||T2|| : 0.0384
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 | | -0.027101 |
| 4 3 | 1 1 | 12 | | -0.027101 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493799 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493799 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493799 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.007665
Printed all double excitations greater than 0.199853
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= 0.399882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347638 9.459716
2 0.360137 9.799821
3 0.402792 10.960514
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= 0.402792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347543 9.457128
2 0.360061 9.797763
3 0.402687 10.957673
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= 0.402687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347546 9.457220
2 0.360062 9.797794
3 0.402691 10.957774
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.764562566315931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7336 %
Double Excitation Contribution (+/-): 6.4680 % / 71.7984 %
||T1||/||T2|| : 0.5270
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 | | 0.455906 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.491250 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.246608 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.656401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.093239
Printed all double excitations greater than 0.176937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4526 %
Double Excitation Contribution (+/-): 11.2937 % / 25.2537 %
||T1||/||T2|| : 1.3176
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 | | 0.789773 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.335225 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.330243 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.350566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.159314
Printed all double excitations greater than 0.120909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1481 %
Double Excitation Contribution (+/-): 0.1125 % / 99.7393 %
||T1||/||T2|| : 0.0385
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 | | -0.027216 |
| 4 3 | 1 1 | 12 | | -0.027216 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493778 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493777 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493778 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.007698
Printed all double excitations greater than 0.199852
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= 0.360062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348941 9.495159
2 0.361140 9.827128
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= 0.361140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348907 9.494249
2 0.361129 9.826825
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.806124208935344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9832 %
Double Excitation Contribution (+/-): 6.2135 % / 70.8033 %
||T1||/||T2|| : 0.5463
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 | | 0.469320 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.484450 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.241565 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.653512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.095882
Printed all double excitations greater than 0.175518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3248 %
Double Excitation Contribution (+/-): 11.2097 % / 25.4655 %
||T1||/||T2|| : 1.3140
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 | | 0.788907 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.343289 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.328976 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.344418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.159154
Printed all double excitations greater than 0.121120
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349299 9.504900
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349287 9.504583
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.817966366833772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3643 %
Double Excitation Contribution (+/-): 6.1392 % / 70.4965 %
||T1||/||T2|| : 0.5522
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 | | 0.473334 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.482374 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.240074 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.652593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.096673
Printed all double excitations greater than 0.175084
*******************************************************************************
--------------------------
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= 0.573357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3565084689 9.7010889212
2 0.4752891625 12.9332760111
3 0.5150016795 14.0139085702
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.810744909935451
@@ 3 2 -108.691964216347358
@@ 3 3 -108.652251699307556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0740 %
Double Excitation Contribution : 79.9260 %
||T1||/||T2|| : 0.5012
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 | | 0.441054 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213360 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.662608 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.521398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.089608
Printed all double excitations greater than 0.178803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7588 %
Double Excitation Contribution : 90.2412 %
||T1||/||T2|| : 0.3288
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 | | 0.308158 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.326112 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.340664 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.793609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.062478
Printed all double excitations greater than 0.189991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.7913 %
Double Excitation Contribution : 38.2087 %
||T1||/||T2|| : 1.2717
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 | | 0.780223 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.182282 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.288293 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.222254 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.134017 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.212639 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.298006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.157215
Printed all double excitations greater than 0.123626
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= 0.515002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358537 9.756279
2 0.477355 12.989497
3 0.516202 14.046574
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= 0.516202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358496 9.755166
2 0.433849 11.805626
3 0.477314 12.988378
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= 0.477314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359788 9.790328
2 0.435265 11.844155
3 0.478635 13.024322
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= 0.478635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359743 9.789095
2 0.435217 11.842862
3 0.478594 13.023199
Converged root to diff. 0.000041 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.688659619023525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8408 %
Double Excitation Contribution : 79.1592 %
||T1||/||T2|| : 0.5131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.449538 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212472 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.659973 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.517882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.091303
Printed all double excitations greater than 0.177943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0254 %
Double Excitation Contribution : 99.9746 %
||T1||/||T2|| : 0.0159
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 | | 0.011269 |
| 4 2 | 1 1 | 7 | | -0.011269 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493775 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493777 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493776 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.003187
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7754 %
Double Excitation Contribution : 89.2246 %
||T1||/||T2|| : 0.3475
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 | | 0.324090 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.313742 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.348821 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.788173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.065652
Printed all double excitations greater than 0.188918
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= 0.435217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361134 9.826950
2 0.436749 11.884537
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= 0.436749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361086 9.825660
2 0.436695 11.883087
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.730557958233135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1604 %
Double Excitation Contribution : 78.8396 %
||T1||/||T2|| : 0.5181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.453028 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212127 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.658881 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.516372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.092001
Printed all double excitations greater than 0.177583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
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 | | 0.011290 |
| 4 2 | 1 1 | 7 | | -0.011290 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493746 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493746 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493746 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.003193
Printed all double excitations greater than 0.199975
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363382 9.888124
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363315 9.886304
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.803938374003380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7070 %
Double Excitation Contribution : 78.2930 %
||T1||/||T2|| : 0.5265
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 | | 0.458934 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211533 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.657021 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.513774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.093182
Printed all double excitations greater than 0.176967
*******************************************************************************
--------------------------
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= 0.492405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3444139119 9.3719792833
2 0.3576163623 9.7312362347
3 0.4197842465 11.4229104173
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.822839466954079
@@ 3 2 -108.809637016513832
@@ 3 3 -108.747469132310087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3337 %
Double Excitation Contribution (+/-): 6.9950 % / 73.6713 %
||T1||/||T2|| : 0.4896
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 | | 0.428984 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.504538 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.256730 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.661275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.087940
Printed all double excitations greater than 0.179629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4185 %
Double Excitation Contribution (+/-): 11.5317 % / 25.0497 %
||T1||/||T2|| : 1.3167
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 | | 0.789701 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.364063 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.317736 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.333796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.159271
Printed all double excitations greater than 0.120965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0412 %
Double Excitation Contribution (+/-): 14.8496 % / 14.1092 %
||T1||/||T2|| : 1.5663
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 | | 0.836366 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.205319 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.109267 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.379768 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.252369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.168572
Printed all double excitations greater than 0.107627
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= 0.419784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346969 9.441509
2 0.359618 9.785691
3 0.421507 11.469779
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= 0.421507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346911 9.439923
2 0.359579 9.784650
3 0.421473 11.468851
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.745780860997598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2109 %
Double Excitation Contribution (+/-): 6.5765 % / 72.2126 %
||T1||/||T2|| : 0.5189
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 | | 0.450177 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.494163 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.248724 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.657525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.092111
Printed all double excitations greater than 0.177526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.5103 %
Double Excitation Contribution (+/-): 11.3334 % / 25.1563 %
||T1||/||T2|| : 1.3193
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 | | 0.790167 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.353377 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.331198 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.330841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.159387
Printed all double excitations greater than 0.120813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4558 %
Double Excitation Contribution (+/-): 15.5883 % / 14.9559 %
||T1||/||T2|| : 1.5080
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 | | 0.826984 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.218079 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.389150 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.261199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.166680
Printed all double excitations greater than 0.110534
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= 0.359579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348956 9.495576
2 0.361152 9.827454
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= 0.361152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348907 9.494248
2 0.361136 9.827011
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.806117351584362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9797 %
Double Excitation Contribution (+/-): 6.2153 % / 70.8049 %
||T1||/||T2|| : 0.5462
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 | | 0.469282 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.484479 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.241602 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.653502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.095874
Printed all double excitations greater than 0.175522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3525 %
Double Excitation Contribution (+/-): 11.1994 % / 25.4482 %
||T1||/||T2|| : 1.3148
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 | | 0.789081 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.344370 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.343101 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.328822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.159189
Printed all double excitations greater than 0.121074
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349299 9.504903
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349287 9.504586
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.817966265209662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3635 %
Double Excitation Contribution (+/-): 6.1394 % / 70.4971 %
||T1||/||T2|| : 0.5521
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 | | 0.473325 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.482373 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.240077 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.652600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.096672
Printed all double excitations greater than 0.175085
*******************************************************************************
--------------------------
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= 0.526053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3844707972 10.4619825805
2 0.4451953110 12.1143806561
3 0.4649535551 12.6520298267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.782782581614228
@@ 4 2 -108.722058067828215
@@ 4 3 -108.702299823761123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4620 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 | -0.494755 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494755 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494755 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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 : 12.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0389 %
Double Excitation Contribution : 99.9611 %
||T1||/||T2|| : 0.0197
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 | | 0.011863 |
| 2 3 | 2 1 | 7 | | -0.004588 |
| 3 2 | 1 1 | 4 | | 0.011863 |
| 3 2 | 2 1 | 5 | | -0.004588 |
| 4 1 | 1 3 | 3 | | 0.007599 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.295050 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.314732 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.585505 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.314732 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.585505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.003942
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9144 %
Double Excitation Contribution : 99.0856 %
||T1||/||T2|| : 0.0961
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 | | -0.063425 |
| 2 3 | 2 1 | 7 | | 0.022033 |
| 3 2 | 1 1 | 4 | | -0.063425 |
| 3 2 | 2 1 | 5 | | 0.022033 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.434282 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.589288 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.589289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.019125
Printed all double excitations greater than 0.199083
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= 0.464954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385870 10.500063
2 0.447333 12.172543
3 0.466610 12.697108
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= 0.466610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.385833 10.499047
2 0.447277 12.171014
3 0.466565 12.695891
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.700687960627675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4990 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 | -0.494754 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494754 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494754 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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 : 12.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0366 %
Double Excitation Contribution : 99.9634 %
||T1||/||T2|| : 0.0191
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 | | 0.011531 |
| 2 3 | 2 1 | 7 | | -0.004424 |
| 3 2 | 1 1 | 4 | | 0.011531 |
| 3 2 | 2 1 | 5 | | -0.004424 |
| 4 1 | 1 3 | 3 | | 0.007290 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.282447 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.320965 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.585302 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.320965 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.585302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.003824
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9488 %
Double Excitation Contribution : 99.0512 %
||T1||/||T2|| : 0.0979
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 | | -0.064668 |
| 2 3 | 2 1 | 7 | | 0.022351 |
| 3 2 | 1 1 | 4 | | -0.064668 |
| 3 2 | 2 1 | 5 | | 0.022351 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.429320 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.587506 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.587506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.019482
Printed all double excitations greater than 0.199049
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= 0.447277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386265 10.510805
2 0.447927 12.188701
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= 0.447927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386250 10.510410
2 0.447905 12.188117
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.719348304485862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5104 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 | -0.494754 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494754 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494754 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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 : 12.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0360 %
Double Excitation Contribution : 99.9640 %
||T1||/||T2|| : 0.0190
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 | | 0.011449 |
| 2 3 | 2 1 | 7 | | -0.004378 |
| 3 2 | 1 1 | 4 | | 0.011449 |
| 3 2 | 2 1 | 5 | | -0.004378 |
| 4 1 | 1 3 | 3 | | 0.007204 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.278819 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.322771 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.585199 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.322771 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.585199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.003794
Printed all double excitations greater than 0.199964
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387595 10.546999
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387566 10.546214
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.779687134533702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5462 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 | -0.494753 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494753 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494753 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
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= 0.540681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3103820340 8.4459247791
2 0.3622510716 9.8573530907
3 0.4583364520 12.4719692927
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.856871344826985
@@ 4 2 -108.805002307193817
@@ 4 3 -108.708916926833922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1054 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8490 %
||T1||/||T2|| : 0.0325
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 | | 0.022464 |
| 3 2 | 1 1 | 4 | | 0.022464 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491395 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493449 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491395 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006493
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2927 %
Double Excitation Contribution (+/-): 0.1438 % / 99.5635 %
||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 | | -0.037328 |
| 3 2 | 1 1 | 4 | | 0.037328 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.472792 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.502746 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.472792 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.502746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.010821
Printed all double excitations greater than 0.199707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5453 %
Double Excitation Contribution (+/-): 1.5876 % / 97.8672 %
||T1||/||T2|| : 0.0740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.048432 |
| 2 3 | 2 1 | 7 | | -0.019509 |
| 3 2 | 1 1 | 4 | | -0.048432 |
| 3 2 | 2 1 | 5 | | 0.019509 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.872765 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.249509 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.249509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.014768
Printed all double excitations greater than 0.199454
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= 0.458336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312449 8.502175
2 0.364818 9.927204
3 0.461752 12.564899
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= 0.461752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312365 8.499894
2 0.364715 9.924404
3 0.461615 12.561188
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= 0.461615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312369 8.499986
2 0.364719 9.924515
3 0.461621 12.561335
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.705632781734764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1055 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8489 %
||T1||/||T2|| : 0.0325
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 | | 0.022470 |
| 3 2 | 1 1 | 4 | | 0.022470 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491456 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493385 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491456 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006495
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2961 %
Double Excitation Contribution (+/-): 0.1413 % / 99.5625 %
||T1||/||T2|| : 0.0545
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 | | -0.037536 |
| 3 2 | 1 1 | 4 | | 0.037536 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.474205 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.501981 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.474205 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.501981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.010884
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5882 %
Double Excitation Contribution (+/-): 1.6670 % / 97.7448 %
||T1||/||T2|| : 0.0769
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 | | 0.050380 |
| 2 3 | 2 1 | 7 | | -0.020069 |
| 3 2 | 1 1 | 4 | | -0.050380 |
| 3 2 | 2 1 | 5 | | 0.020069 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.868004 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.251658 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.251658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.015339
Printed all double excitations greater than 0.199411
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= 0.364719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314669 8.562586
2 0.367534 10.001110
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= 0.367534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314605 8.560825
2 0.367456 9.998989
Converged root to diff. 0.000078 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.799797289603077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1057 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8487 %
||T1||/||T2|| : 0.0325
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 | | 0.022500 |
| 3 2 | 1 1 | 4 | | 0.022500 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491591 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493247 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491591 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006504
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3002 %
Double Excitation Contribution (+/-): 0.1387 % / 99.5610 %
||T1||/||T2|| : 0.0549
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 | | -0.037786 |
| 3 2 | 1 1 | 4 | | 0.037786 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.475760 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.501082 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.475760 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.501082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.010959
Printed all double excitations greater than 0.199700
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315805 8.593496
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315778 8.592764
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.851475089861609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1059 %
Double Excitation Contribution (+/-): 0.0456 % / 99.8485 %
||T1||/||T2|| : 0.0326
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 | | 0.022519 |
| 3 2 | 1 1 | 4 | | 0.022519 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491663 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493174 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491663 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006509
Printed all double excitations greater than 0.199894
*******************************************************************************
--------------------------
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= 0.680325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2095246896 5.7014568298
2 0.3120815172 8.4921700695
3 0.6149138768 16.7326577576
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.957728689243467
@@ 5 2 -108.855171861622992
@@ 5 3 -108.552339502028730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3811 %
Double Excitation Contribution : 3.6189 %
||T1||/||T2|| : 5.1607
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 | | -0.692184 |
| 7 3 | 1 1 | 22 | | 0.692184 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.039840 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040536 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040536 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.039840 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.067693 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.057219 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.067693 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9117 %
Double Excitation Contribution : 3.0883 %
||T1||/||T2|| : 5.6018
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 | | -0.392936 |
| 6 2 | 1 1 | 19 | | 0.626624 |
| 7 3 | 1 1 | 22 | | 0.626624 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.035993 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.042915 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.042915 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062658 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9974 %
Double Excitation Contribution : 9.0026 %
||T1||/||T2|| : 3.1793
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 | | 0.864825 |
| 6 2 | 1 1 | 19 | | 0.233467 |
| 7 3 | 1 1 | 22 | | 0.233467 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100671 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104454 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104454 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076021 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.091036 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076021 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.091036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190785
Printed all double excitations greater than 0.060009
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= 0.614914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211748 5.761945
2 0.318779 8.674409
3 0.617512 16.803355
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= 0.617512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211667 5.759748
2 0.318532 8.667709
3 0.617412 16.800640
Converged root to diff. 0.000100 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.549841187041480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3721 %
Double Excitation Contribution : 3.6279 %
||T1||/||T2|| : 5.1541
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 | | -0.692114 |
| 7 3 | 1 1 | 22 | | 0.692114 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.040903 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040541 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040541 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.040903 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.067468 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.056889 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.067468 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.056889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8745 %
Double Excitation Contribution : 3.1255 %
||T1||/||T2|| : 5.5673
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 | | -0.404741 |
| 6 2 | 1 1 | 19 | | 0.622648 |
| 7 3 | 1 1 | 22 | | 0.622648 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.036981 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.043361 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.043361 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062522 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0234 %
Double Excitation Contribution : 8.9766 %
||T1||/||T2|| : 3.1843
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 | | 0.861071 |
| 6 2 | 1 1 | 19 | | 0.239156 |
| 7 3 | 1 1 | 22 | | 0.239156 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100199 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104332 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104332 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076048 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.091107 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076048 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.091107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059922
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= 0.318532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219617 5.976074
2 0.340125 9.255277
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= 0.340125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219138 5.963046
2 0.338927 9.222685
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= 0.338927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219164 5.963750
2 0.338988 9.224345
Converged root to diff. -0.000061 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.828264913298611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3472 %
Double Excitation Contribution : 3.6528 %
||T1||/||T2|| : 5.1358
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 | | -0.691892 |
| 7 3 | 1 1 | 22 | | 0.691892 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.044301 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040523 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040523 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.044301 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.066647 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.055658 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.066647 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.055658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7456 %
Double Excitation Contribution : 3.2544 %
||T1||/||T2|| : 5.4523
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 | | -0.444548 |
| 6 2 | 1 1 | 19 | | 0.608239 |
| 7 3 | 1 1 | 22 | | 0.608239 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.040192 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.044864 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.044864 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061806 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196719
Printed all double excitations greater than 0.036080
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221673 6.032041
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221626 6.030751
Converged root to diff. 0.000047 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.945627349734991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3401 %
Double Excitation Contribution : 3.6599 %
||T1||/||T2|| : 5.1306
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 | | -0.691819 |
| 7 3 | 1 1 | 22 | | 0.691819 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.045417 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040502 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040502 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.045417 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.066330 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.055220 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.066330 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.055220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196306
Printed all double excitations greater than 0.038262
*******************************************************************************
--------------------------
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= 0.450783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0994398390 2.7058956653
2 0.1536918515 4.1821680207
3 0.4438453230 12.0776456148
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.067813539810473
@@ 5 2 -109.013561527345118
@@ 5 3 -108.723408055798174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4745 %
Double Excitation Contribution (+/-): 0.1306 % / 0.3949 %
||T1||/||T2|| : 13.7586
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 | | 0.699015 |
| 7 3 | 1 1 | 22 | | 0.699015 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016573 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4562 %
Double Excitation Contribution (+/-): 0.0831 % / 0.4606 %
||T1||/||T2|| : 13.5238
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 | | 0.701479 |
| 7 3 | 1 1 | 22 | | -0.701479 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.015035 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.015035 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016762 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.016762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3837 %
Double Excitation Contribution (+/-): 0.2051 % / 1.4112 %
||T1||/||T2|| : 7.8019
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 | | 0.972696 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044660 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044660 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.038960 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.038960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025427
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= 0.443845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099484 2.707105
2 0.153814 4.185489
3 0.443882 12.078647
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.723371268507989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4745 %
Double Excitation Contribution (+/-): 0.1306 % / 0.3949 %
||T1||/||T2|| : 13.7585
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 | | 0.699014 |
| 7 3 | 1 1 | 22 | | 0.699014 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016574 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4562 %
Double Excitation Contribution (+/-): 0.0831 % / 0.4606 %
||T1||/||T2|| : 13.5238
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 | | 0.701479 |
| 7 3 | 1 1 | 22 | | -0.701479 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.015035 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.015035 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016762 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.016762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3837 %
Double Excitation Contribution (+/-): 0.2051 % / 1.4112 %
||T1||/||T2|| : 7.8019
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 | | 0.972696 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044660 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044660 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.038960 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.038960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025427
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= 0.153814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101224 2.754458
2 0.158188 4.304504
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= 0.158188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101204 2.753892
2 0.158133 4.303025
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.009120103857725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4780 %
Double Excitation Contribution (+/-): 0.1301 % / 0.3920 %
||T1||/||T2|| : 13.8041
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 | | 0.698888 |
| 7 3 | 1 1 | 22 | | 0.698888 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016377 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4543 %
Double Excitation Contribution (+/-): 0.0820 % / 0.4637 %
||T1||/||T2|| : 13.4998
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 | | 0.701369 |
| 7 3 | 1 1 | 22 | | -0.701369 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014969 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014969 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016634 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.016634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014775
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101494 2.761791
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101493 2.761755
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 -109.065760744981432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4785 %
Double Excitation Contribution (+/-): 0.1299 % / 0.3915 %
||T1||/||T2|| : 13.8119
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 | | 0.698871 |
| 7 3 | 1 1 | 22 | | 0.698871 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016354 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014442
*******************************************************************************
--------------------------
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= 0.675272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172949743 5.9128970314
2 0.4906575168 13.3514702055
3 0.6077355089 16.5373244305
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.949958404570509
@@ 6 2 -108.676595862014295
@@ 6 3 -108.559517869934993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6402 %
Double Excitation Contribution : 6.3598 %
||T1||/||T2|| : 3.8372
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 | | 0.963194 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080397 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150055 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088097 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193536
Printed all double excitations greater than 0.050437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0960 %
Double Excitation Contribution : 5.9040 %
||T1||/||T2|| : 3.9922
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 | | 0.951382 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.141922 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053051 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194006
Printed all double excitations greater than 0.048596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2864 %
Double Excitation Contribution : 66.7136 %
||T1||/||T2|| : 0.7064
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 | | -0.177693 |
| 6 1 | 1 2 | 4 | | 0.526691 |
| 6 1 | 1 3 | 7 | | -0.121365 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.608173 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.224741 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.448768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.115389
Printed all double excitations greater than 0.163357
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= 0.607736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218382 5.942483
2 0.492149 13.392045
3 0.610658 16.616860
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= 0.610658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218337 5.941259
2 0.492089 13.390415
3 0.610538 16.613583
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= 0.610538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218339 5.941308
2 0.492091 13.390483
3 0.610543 16.613731
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.556709975688307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6450 %
Double Excitation Contribution : 6.3550 %
||T1||/||T2|| : 3.8387
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 | | 0.963201 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080096 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150166 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088178 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193541
Printed all double excitations greater than 0.050418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1790 %
Double Excitation Contribution : 5.8210 %
||T1||/||T2|| : 4.0223
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 | | 0.951795 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.139783 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.052511 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6787 %
Double Excitation Contribution : 66.3213 %
||T1||/||T2|| : 0.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.174991 |
| 6 1 | 1 2 | 4 | | 0.530925 |
| 6 1 | 1 3 | 7 | | -0.122907 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.605927 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.222700 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.448231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.116067
Printed all double excitations greater than 0.162876
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= 0.492091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220032 5.987364
2 0.494414 13.453685
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= 0.494414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220002 5.986558
2 0.494372 13.452554
Converged root to diff. 0.000042 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.672881103042343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6587 %
Double Excitation Contribution : 6.3413 %
||T1||/||T2|| : 3.8431
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 | | 0.963242 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.079577 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150250 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088225 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.063994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193555
Printed all double excitations greater than 0.050364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3086 %
Double Excitation Contribution : 5.6914 %
||T1||/||T2|| : 4.0707
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 | | 0.952448 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136410 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.051674 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047713
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223147 6.072142
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223117 6.071329
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.944136118971656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7031 %
Double Excitation Contribution : 6.2969 %
||T1||/||T2|| : 3.8576
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 | | 0.963414 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078579 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150063 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088067 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.063699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193601
Printed all double excitations greater than 0.050187
*******************************************************************************
--------------------------
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= 0.667966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1726797902 4.6988561176
2 0.4422485619 12.0341955354
3 0.5799756765 15.7819409647
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.994573588585553
@@ 6 2 -108.725004816881508
@@ 6 3 -108.587277702365583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7076 %
Double Excitation Contribution (+/-): 0.2217 % / 1.0706 %
||T1||/||T2|| : 8.7394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.987730 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023718 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025933 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028870 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053543 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023321 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8778 %
Double Excitation Contribution (+/-): 0.0986 % / 1.0236 %
||T1||/||T2|| : 9.3866
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 | | 0.973531 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022424 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.048840 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024616 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.035464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9241 %
Double Excitation Contribution (+/-): 13.9152 % / 72.1608 %
||T1||/||T2|| : 0.4022
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 | | -0.093816 |
| 6 1 | 1 2 | 4 | | 0.347665 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.560765 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.359862 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.599089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.074630
Printed all double excitations greater than 0.185554
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= 0.579976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174048 4.736092
2 0.443862 12.078105
3 0.584196 15.896783
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= 0.584196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173991 4.734529
2 0.443794 12.076244
3 0.584004 15.891548
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= 0.584004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173993 4.734601
2 0.443797 12.076329
3 0.584012 15.891779
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.583241235411563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7088 %
Double Excitation Contribution (+/-): 0.2205 % / 1.0707 %
||T1||/||T2|| : 8.7435
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 | | 0.987685 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023778 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025794 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029236 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053577 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023333 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8929 %
Double Excitation Contribution (+/-): 0.0986 % / 1.0085 %
||T1||/||T2|| : 9.4511
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 | | 0.973453 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022294 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.047960 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024372 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.035125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7235 %
Double Excitation Contribution (+/-): 13.5637 % / 71.7128 %
||T1||/||T2|| : 0.4155
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 | | -0.094010 |
| 6 1 | 1 2 | 4 | | 0.359670 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.555461 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.355275 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.601118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.076742
Printed all double excitations greater than 0.184691
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= 0.443797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175860 4.785385
2 0.446031 12.137117
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= 0.446031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175836 4.784733
2 0.445999 12.136259
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.721254037918683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7116 %
Double Excitation Contribution (+/-): 0.2187 % / 1.0697 %
||T1||/||T2|| : 8.7529
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 | | 0.987624 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023844 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025563 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029709 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053558 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023382 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9130 %
Double Excitation Contribution (+/-): 0.0986 % / 0.9885 %
||T1||/||T2|| : 9.5390
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 | | 0.973344 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022109 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.046787 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024035 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.034618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020852
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178675 4.862002
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178652 4.861375
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.988601132766235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7196 %
Double Excitation Contribution (+/-): 0.2153 % / 1.0652 %
||T1||/||T2|| : 8.7805
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 | | 0.987550 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023900 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025215 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030313 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053417 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023317 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022631
*******************************************************************************
--------------------------
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= 0.675272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172949743 5.9128970314
2 0.4906575168 13.3514702055
3 0.6077355089 16.5373244305
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.949958404570509
@@ 7 2 -108.676595862014295
@@ 7 3 -108.559517869934993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6402 %
Double Excitation Contribution : 6.3598 %
||T1||/||T2|| : 3.8372
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 | | 0.963194 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080397 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150055 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088097 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193536
Printed all double excitations greater than 0.050437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0960 %
Double Excitation Contribution : 5.9040 %
||T1||/||T2|| : 3.9922
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 | | 0.951382 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.141922 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053051 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194006
Printed all double excitations greater than 0.048596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2864 %
Double Excitation Contribution : 66.7136 %
||T1||/||T2|| : 0.7064
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 | | -0.177693 |
| 7 1 | 1 2 | 4 | | 0.526691 |
| 7 1 | 1 3 | 7 | | -0.121365 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.608173 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.224741 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.448768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.115389
Printed all double excitations greater than 0.163357
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= 0.607736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218382 5.942483
2 0.492149 13.392045
3 0.610658 16.616860
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= 0.610658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218337 5.941259
2 0.492089 13.390415
3 0.610538 16.613583
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= 0.610538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218339 5.941308
2 0.492091 13.390483
3 0.610543 16.613731
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.556709975688307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6450 %
Double Excitation Contribution : 6.3550 %
||T1||/||T2|| : 3.8387
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 | | 0.963201 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080096 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150166 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088178 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193541
Printed all double excitations greater than 0.050418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1790 %
Double Excitation Contribution : 5.8210 %
||T1||/||T2|| : 4.0223
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 | | 0.951795 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.139783 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.052511 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6787 %
Double Excitation Contribution : 66.3213 %
||T1||/||T2|| : 0.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.174991 |
| 7 1 | 1 2 | 4 | | 0.530925 |
| 7 1 | 1 3 | 7 | | -0.122907 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.605927 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.222700 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.448231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.116067
Printed all double excitations greater than 0.162876
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= 0.492091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220032 5.987364
2 0.494414 13.453685
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= 0.494414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220002 5.986558
2 0.494372 13.452554
Converged root to diff. 0.000042 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.672881103042357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6587 %
Double Excitation Contribution : 6.3413 %
||T1||/||T2|| : 3.8431
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 | | 0.963242 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.079577 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150250 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088225 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.063994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193555
Printed all double excitations greater than 0.050364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3086 %
Double Excitation Contribution : 5.6914 %
||T1||/||T2|| : 4.0707
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 | | 0.952448 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136410 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.051674 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047713
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223147 6.072142
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223117 6.071329
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.944136118971656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7031 %
Double Excitation Contribution : 6.2969 %
||T1||/||T2|| : 3.8576
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 | | 0.963414 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078579 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150063 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088067 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.063699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193601
Printed all double excitations greater than 0.050187
*******************************************************************************
--------------------------
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= 0.667966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1726797902 4.6988561176
2 0.4422485619 12.0341955354
3 0.5799756765 15.7819409647
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.994573588585553
@@ 7 2 -108.725004816881508
@@ 7 3 -108.587277702365583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7076 %
Double Excitation Contribution (+/-): 0.2217 % / 1.0706 %
||T1||/||T2|| : 8.7394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.987730 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025933 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023718 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028870 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023321 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053543 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8778 %
Double Excitation Contribution (+/-): 0.0986 % / 1.0236 %
||T1||/||T2|| : 9.3866
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 | | 0.973531 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022424 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.048840 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024616 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.035464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9241 %
Double Excitation Contribution (+/-): 13.9152 % / 72.1608 %
||T1||/||T2|| : 0.4022
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 | | -0.093816 |
| 7 1 | 1 2 | 4 | | 0.347665 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.560765 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.359862 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.599089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.074630
Printed all double excitations greater than 0.185554
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= 0.579976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174048 4.736092
2 0.443862 12.078105
3 0.584196 15.896783
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= 0.584196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173991 4.734529
2 0.443794 12.076244
3 0.584004 15.891548
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= 0.584004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173993 4.734601
2 0.443797 12.076329
3 0.584012 15.891779
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.583241235411563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7088 %
Double Excitation Contribution (+/-): 0.2205 % / 1.0707 %
||T1||/||T2|| : 8.7435
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 | | 0.987685 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025794 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023778 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029236 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023333 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053577 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8929 %
Double Excitation Contribution (+/-): 0.0986 % / 1.0085 %
||T1||/||T2|| : 9.4511
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 | | 0.973453 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022294 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.047960 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024372 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.035125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7235 %
Double Excitation Contribution (+/-): 13.5637 % / 71.7128 %
||T1||/||T2|| : 0.4155
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 | | -0.094010 |
| 7 1 | 1 2 | 4 | | 0.359670 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.555461 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.355275 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.601118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.076742
Printed all double excitations greater than 0.184691
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= 0.443797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175860 4.785385
2 0.446031 12.137117
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= 0.446031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175836 4.784733
2 0.445999 12.136259
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.721254037918683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7116 %
Double Excitation Contribution (+/-): 0.2187 % / 1.0697 %
||T1||/||T2|| : 8.7529
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 | | 0.987624 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025563 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023844 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029709 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023382 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053558 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9130 %
Double Excitation Contribution (+/-): 0.0986 % / 0.9885 %
||T1||/||T2|| : 9.5390
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 | | 0.973344 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022109 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.046787 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024035 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.034618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020852
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178675 4.862002
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178652 4.861375
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.988601132766235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7196 %
Double Excitation Contribution (+/-): 0.2153 % / 1.0652 %
||T1||/||T2|| : 8.7805
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 | | 0.987550 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025215 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023900 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030313 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023317 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053417 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022631
*******************************************************************************
--------------------------
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= 0.971460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1758962079 4.7863792946
2 0.1958424636 5.3291445212
3 0.8001222437 21.7724337876
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.991357170917055
@@ 8 2 -108.971410915243851
@@ 8 3 -108.367131135152590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1056 %
Double Excitation Contribution : 1.8944 %
||T1||/||T2|| : 7.1964
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 | | -0.698145 |
| 7 2 | 1 1 | 4 | | 0.698145 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006463 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006463 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010760 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010760 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.009114 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007579 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.009114 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007579 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014608 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005678 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014608 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005678 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012282 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005851 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.020571 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.008188 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020492 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.012367 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014522 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016580 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015990 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012282 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005851 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020492 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.012367 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.020571 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.008188 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014522 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015990 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016580 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009654 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009654 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022373 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022373 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008121 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005809 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006245 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006005 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009899 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007550 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013588 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009899 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005796 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005524 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | -0.005608 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012158 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006746 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007314 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012158 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024290 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008515 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007314 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024290 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006746 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007533 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007465 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022373 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022373 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008121 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005809 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006245 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006005 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007550 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013588 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009899 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009899 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005796 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006746 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005524 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | 0.005608 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012158 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007314 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012158 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008515 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024290 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006746 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007314 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024290 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007533 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007465 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012282 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006012 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.005718 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014522 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007787 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012716 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005851 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.014689 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008576 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019869 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008511 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007085 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007317 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.005933 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.009898 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020459 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007535 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006372 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006808 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005851 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006012 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.005718 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.005933 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012282 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.009898 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.014688 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008576 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020459 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008511 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007085 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007317 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006808 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006372 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014522 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019869 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007787 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012716 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.005505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4417 %
Double Excitation Contribution : 3.5583 %
||T1||/||T2|| : 5.2061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692619 |
| 7 2 | 1 1 | 4 | | 0.692619 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.068797 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.059156 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.068797 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.059156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9176 %
Double Excitation Contribution : 99.0824 %
||T1||/||T2|| : 0.0962
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 | | 0.055391 |
| 7 2 | 1 1 | 4 | | 0.055386 |
| 8 1 | 1 3 | 3 | | 0.052838 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.685723 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.685908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.019158
Printed all double excitations greater than 0.199080
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= 0.800122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185333 5.043176
2 0.204785 5.572491
3 0.820701 22.332413
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= 0.820701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184374 5.017063
2 0.203865 5.547458
3 0.818535 22.273481
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= 0.818535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184476 5.019845
2 0.203963 5.550123
3 0.818767 22.279783
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= 0.818767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184465 5.019559
2 0.203953 5.549849
3 0.818742 22.279111
Converged root to diff. 0.000025 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.348511104068734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0424 %
Double Excitation Contribution : 1.9576 %
||T1||/||T2|| : 7.0769
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 | | -0.697791 |
| 7 2 | 1 1 | 4 | | 0.697791 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006467 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006467 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010893 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010893 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.009476 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007763 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.009476 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007763 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014691 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005726 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014691 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005726 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012294 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005864 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022693 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.009190 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022278 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.013267 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014528 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016664 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.016027 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012294 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005864 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022278 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.013267 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022693 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.009190 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014528 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.016027 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016664 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009707 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009707 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022404 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022404 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008129 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005750 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006241 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006029 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009945 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007563 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013618 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009945 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005810 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005698 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012270 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006758 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007286 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012270 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024320 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008527 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007286 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024320 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006758 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007553 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007494 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022404 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022404 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008129 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005750 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006241 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006029 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007563 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013618 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009945 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009945 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005810 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006758 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005698 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012270 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007286 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012270 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008527 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024320 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006758 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007286 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024320 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007553 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007494 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012294 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008211 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006714 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014528 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007791 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012704 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005864 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.013740 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008589 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019865 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008521 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007119 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007312 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007796 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.010792 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020503 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007554 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006353 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006787 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005864 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008211 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006714 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007796 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012294 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.010792 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.013740 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008589 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020503 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008521 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007119 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007312 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006787 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006353 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014528 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019865 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007791 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012704 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.005597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4042 %
Double Excitation Contribution : 3.5958 %
||T1||/||T2|| : 5.1778
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 | | 0.692359 |
| 7 2 | 1 1 | 4 | | 0.692359 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.068191 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.058061 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.068191 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.058062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8326 %
Double Excitation Contribution : 99.1674 %
||T1||/||T2|| : 0.0916
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 | | 0.050777 |
| 7 2 | 1 1 | 4 | | 0.050771 |
| 8 1 | 1 3 | 3 | | 0.054110 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683507 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.018250
Printed all double excitations greater than 0.199166
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= 0.203953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202872 5.520434
2 0.221969 6.040094
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= 0.221969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202525 5.510987
2 0.221622 6.030634
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= 0.221622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202532 5.511166
2 0.221628 6.030813
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.945625082215926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9040 %
Double Excitation Contribution : 2.0960 %
||T1||/||T2|| : 6.8344
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 | | -0.696983 |
| 7 2 | 1 1 | 4 | | 0.696983 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006498 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006498 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011246 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011246 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.010265 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.008150 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.010265 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.008150 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014891 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005850 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014891 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005850 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012288 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005879 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026711 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011012 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.025633 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.014901 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014505 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016783 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.016040 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012288 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005879 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.025633 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.014901 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026711 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011012 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014505 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.016040 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016783 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009861 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009861 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022429 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022429 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008087 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006208 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006068 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010029 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007579 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013662 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010029 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005836 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006104 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012482 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006780 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007214 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012482 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024337 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008544 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007214 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024337 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006780 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007599 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007553 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022429 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022429 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008087 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006208 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006068 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007579 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013662 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010029 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010029 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005836 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006780 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006104 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012482 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007214 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012482 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008544 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024337 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006780 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007214 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024337 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007599 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007553 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012288 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.012633 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008595 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014505 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007780 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012635 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005879 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011582 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008612 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019740 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008502 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007195 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007287 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.011554 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.012483 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020484 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007591 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006304 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006734 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005879 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.012633 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008595 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.011554 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012288 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.012483 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011582 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008612 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020484 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008502 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007195 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007287 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006734 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006304 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014505 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019740 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007780 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012635 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.005791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3406 %
Double Excitation Contribution : 3.6594 %
||T1||/||T2|| : 5.1310
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 | | 0.691819 |
| 7 2 | 1 1 | 4 | | 0.691819 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.066336 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.055220 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.066336 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.055220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196306
Printed all double excitations greater than 0.038259
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202895 5.521047
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202888 5.520864
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.964365344447216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9008 %
Double Excitation Contribution : 2.0992 %
||T1||/||T2|| : 6.8292
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 | | -0.696969 |
| 7 2 | 1 1 | 4 | | 0.696969 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006502 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006502 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011256 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011256 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.010287 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.008166 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.010287 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.008166 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014901 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005858 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014901 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005858 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012289 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005880 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026777 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011056 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.025690 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.014941 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014506 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016784 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.016041 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012289 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005880 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.025690 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.014941 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026777 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011056 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014506 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.016041 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016784 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009870 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009870 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022432 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022432 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008086 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006207 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006070 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010032 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007580 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013664 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010032 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005838 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006108 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012484 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006781 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007216 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012484 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024341 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008547 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007216 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024341 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006781 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007603 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007555 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022432 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022432 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008086 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006207 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006070 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007580 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013664 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010032 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010032 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005838 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006781 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006108 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012484 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007216 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012484 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008547 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024341 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006781 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007216 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024341 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007603 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007555 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012289 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.012703 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008633 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014506 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007781 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012633 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005880 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011558 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008615 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019733 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008502 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007197 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007288 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.011616 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.012518 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020476 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007592 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006305 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006734 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005880 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.012703 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008633 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.011616 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012289 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.012518 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011558 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008615 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020476 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008502 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007197 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007288 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006734 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006305 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014506 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019733 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007781 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012633 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.005795
*******************************************************************************
--------------------------
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= 0.740843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1471461534 4.0040505139
2 0.1767565183 4.8097895317
3 0.6453068535 17.5596927232
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.020107225474419
@@ 8 2 -108.990496860503939
@@ 8 3 -108.521946525356427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4600 %
Double Excitation Contribution (+/-): 0.0849 % / 0.4551 %
||T1||/||T2|| : 13.5720
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 | | 0.701631 |
| 7 2 | 1 1 | 4 | | 0.701631 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016889 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.1040 % / 0.9409 %
||T1||/||T2|| : 9.7314
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 | | -0.700763 |
| 7 2 | 1 1 | 4 | | 0.700763 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.034543 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.030099 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.034543 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.030099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0712 %
Double Excitation Contribution (+/-): 0.3759 % / 98.5529 %
||T1||/||T2|| : 0.1041
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 | | 0.038513 |
| 8 1 | 1 3 | 3 | | -0.094758 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692736 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.020700
Printed all double excitations greater than 0.198926
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= 0.645307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149638 4.071864
2 0.179533 4.885332
3 0.649062 17.661865
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= 0.649062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149550 4.069459
2 0.179431 4.882559
3 0.648918 17.657967
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= 0.648918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149553 4.069551
2 0.179434 4.882658
3 0.648924 17.658113
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.518329649919650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4585 %
Double Excitation Contribution (+/-): 0.0842 % / 0.4572 %
||T1||/||T2|| : 13.5526
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 | | 0.701575 |
| 7 2 | 1 1 | 4 | | 0.701575 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016838 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9601 %
Double Excitation Contribution (+/-): 0.1034 % / 0.9365 %
||T1||/||T2|| : 9.7551
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 | | -0.700733 |
| 7 2 | 1 1 | 4 | | 0.700733 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.034333 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.029713 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.034333 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.029713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0814 %
Double Excitation Contribution (+/-): 0.3748 % / 98.5438 %
||T1||/||T2|| : 0.1046
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 | | 0.038800 |
| 8 1 | 1 3 | 3 | | -0.095182 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692637 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.020798
Printed all double excitations greater than 0.198916
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= 0.179434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157857 4.295517
2 0.188891 5.139972
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= 0.188891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157736 4.292222
2 0.188749 5.136124
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= 0.188749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157738 4.292271
2 0.188751 5.136179
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.978502257092458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4544 %
Double Excitation Contribution (+/-): 0.0821 % / 0.4635 %
||T1||/||T2|| : 13.5012
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 | | 0.701377 |
| 7 2 | 1 1 | 4 | | 0.701377 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016640 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9808 %
Double Excitation Contribution (+/-): 0.1010 % / 0.9182 %
||T1||/||T2|| : 9.8545
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 | | -0.700631 |
| 7 2 | 1 1 | 4 | | 0.700631 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.033507 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.028297 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.033507 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.028297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020192
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158137 4.303116
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158132 4.302981
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.009121730001340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4543 %
Double Excitation Contribution (+/-): 0.0820 % / 0.4637 %
||T1||/||T2|| : 13.4998
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 | | 0.701371 |
| 7 2 | 1 1 | 4 | | 0.701371 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016636 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014775
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7384464536
Total MP2 energy: -109.1863186696
Total CC2 energy: -109.2082738911
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7376655 | 20.07290 | 161898.871 | 88.83 |
| ^1Ag | 2 | 0.9191942 | 25.01255 | 201739.798 | 54.63 |
| ^1Ag | 3 | 0.9471626 | 25.77361 | 207878.162 | 63.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6811233 | 18.53431 | 149489.282 | 96.66 |
| ^3Ag | 2 | 0.9216399 | 25.07910 | 202276.576 | 92.11 |
| ^3Ag | 3 | 0.9496855 | 25.84226 | 208431.884 | 82.59 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4787098 | 13.02636 | 105064.650 | 85.09 |
| ^1B3u | 2 | 0.9764981 | 26.57186 | 214316.549 | 83.50 |
| ^1B3u | 3 | 1.0361368 | 28.19472 | 227405.737 | 93.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3939931 | 10.72110 | 86471.489 | 96.92 |
| ^3B3u | 2 | 0.9511561 | 25.88227 | 208754.624 | 92.31 |
| ^3B3u | 3 | 1.0067820 | 27.39593 | 220963.109 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4787097 | 13.02635 | 105064.630 | 85.09 |
| ^1B2u | 2 | 0.9764981 | 26.57186 | 214316.558 | 83.50 |
| ^1B2u | 3 | 1.0361373 | 28.19473 | 227405.848 | 93.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3939933 | 10.72110 | 86471.537 | 96.92 |
| ^3B2u | 2 | 0.9511561 | 25.88227 | 208754.626 | 92.31 |
| ^3B2u | 3 | 1.0067832 | 27.39596 | 220963.362 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9471623 | 25.77360 | 207878.095 | 48.13 |
| ^1B1g | 2 | 0.9553302 | 25.99586 | 209670.752 | 48.70 |
| ^1B1g | 3 | 1.0702001 | 29.12162 | 234881.761 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9496865 | 25.84228 | 208432.091 | 82.59 |
| ^3B1g | 2 | 0.9541663 | 25.96418 | 209415.288 | 78.70 |
| ^3B1g | 3 | 1.0701996 | 29.12161 | 234881.664 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2827526 | 7.69409 | 62057.022 | 97.66 |
| ^1B1u | 2 | 0.4149358 | 11.29098 | 91067.887 | 97.00 |
| ^1B1u | 3 | 0.6446322 | 17.54134 | 141480.418 | 94.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1635675 | 4.45090 | 35898.917 | 99.49 |
| ^3B1u | 2 | 0.2115659 | 5.75700 | 46433.338 | 99.46 |
| ^3B1u | 3 | 0.4748435 | 12.92115 | 104216.095 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2477759 | 6.74233 | 54380.533 | 94.55 |
| ^1B2g | 2 | 0.5599101 | 15.23593 | 122886.053 | 97.78 |
| ^1B2g | 3 | 0.8044868 | 21.89120 | 176564.441 | 84.09 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2076528 | 5.65052 | 45574.522 | 98.54 |
| ^3B2g | 2 | 0.5063309 | 13.77796 | 111126.783 | 99.41 |
| ^3B2g | 3 | 0.7783010 | 21.17865 | 170817.324 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2477759 | 6.74233 | 54380.533 | 94.55 |
| ^1B3g | 2 | 0.5599101 | 15.23593 | 122886.053 | 97.78 |
| ^1B3g | 3 | 0.8044868 | 21.89120 | 176564.441 | 84.09 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2076528 | 5.65052 | 45574.522 | 98.54 |
| ^3B3g | 2 | 0.5063309 | 13.77796 | 111126.783 | 99.41 |
| ^3B3g | 3 | 0.7783010 | 21.17865 | 170817.324 | 97.41 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2551391 | 6.94269 | 55996.570 | 98.17 |
| ^1Au | 2 | 0.2827522 | 7.69408 | 62056.944 | 97.66 |
| ^1Au | 3 | 1.1387633 | 30.98733 | 249929.663 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2115590 | 5.75681 | 46431.844 | 99.46 |
| ^3Au | 2 | 0.2501249 | 6.80625 | 54896.079 | 99.27 |
| ^3Au | 3 | 1.1305874 | 30.76485 | 248135.254 | 97.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4706083489
2 ^1Ag -108.2890797280
3 ^1Ag -108.2611112846
1 ^3Ag -108.5271505997
2 ^3Ag -108.2866339896
3 ^3Ag -108.2585883427
1 ^1B3u -108.7295641160
2 ^1B3u -108.2317758363
3 ^1B3u -108.1721371047
1 ^3B3u -108.8142807939
2 ^3B3u -108.2571178293
3 ^3B3u -108.2014918792
1 ^1B2u -108.7295642102
2 ^1B2u -108.2317757927
3 ^1B2u -108.1721365982
1 ^3B2u -108.8142805765
2 ^3B2u -108.2571178203
3 ^3B2u -108.2014907247
1 ^1B1g -108.2611115893
2 ^1B1g -108.2529436440
3 ^1B1g -108.1380738327
1 ^3B1g -108.2585873981
2 ^3B1g -108.2541076217
3 ^3B1g -108.1380742739
1 ^1B1u -108.9255212935
2 ^1B1u -108.7933380635
3 ^1B1u -108.5636416680
1 ^3B1u -109.0447063898
2 ^3B1u -108.9967080326
3 ^3B1u -108.7334304193
1 ^1B2g -108.9604979482
2 ^1B2g -108.6483638316
3 ^1B2g -108.4037870971
1 ^3B2g -109.0006210863
2 ^3B2g -108.7019430081
3 ^3B2g -108.4299728872
1 ^1B3g -108.9604979482
2 ^1B3g -108.6483638316
3 ^1B3g -108.4037870971
1 ^3B3g -109.0006210863
2 ^3B3g -108.7019430081
3 ^3B3g -108.4299728872
1 ^1Au -108.9531347448
2 ^1Au -108.9255216454
3 ^1Au -108.0695105448
1 ^3Au -108.9967148435
2 ^3Au -108.9581489509
3 ^3Au -108.0776864759
Total SCF energy: -108.7384464536
Total RSTAR energy: -109.2082738911
Total CCSD energy: -109.1377555766
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3703262 | 10.07709 | 81277.201 | 0.55 |
| ^1Ag | 2 | 0.4370404 | 11.89247 | 95919.286 | 0.00 |
| ^1Ag | 3 | 0.5148060 | 14.00858 | 112986.863 | 0.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3691198 | 10.04426 | 81012.422 | 0.11 |
| ^3Ag | 2 | 0.5646704 | 15.36546 | 123930.833 | 5.26 |
| ^3Ag | 3 | 0.5699549 | 15.50926 | 125090.632 | 5.82 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4181304 | 11.37791 | 91769.016 | 45.37 |
| ^1B3u | 2 | 0.5414428 | 14.73341 | 118832.958 | 37.94 |
| ^1B3u | 3 | 0.5733569 | 15.60184 | 125837.304 | 17.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3791723 | 10.31780 | 83218.711 | 94.66 |
| ^3B3u | 2 | 0.4296857 | 11.69234 | 94305.099 | 1.61 |
| ^3B3u | 3 | 0.4785910 | 13.02312 | 105038.583 | 0.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4181304 | 11.37791 | 91769.016 | 45.37 |
| ^1B2u | 2 | 0.5414428 | 14.73341 | 118832.965 | 37.94 |
| ^1B2u | 3 | 0.5733569 | 15.60183 | 125837.291 | 17.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3791723 | 10.31780 | 83218.709 | 94.66 |
| ^3B2u | 2 | 0.4296857 | 11.69234 | 94305.106 | 1.61 |
| ^3B2u | 3 | 0.4924050 | 13.39902 | 108070.411 | 19.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4370404 | 11.89247 | 95919.275 | 0.00 |
| ^1B1g | 2 | 0.5148060 | 14.00858 | 112986.863 | 0.05 |
| ^1B1g | 3 | 0.5260527 | 14.31462 | 115455.231 | 2.16 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3691198 | 10.04426 | 81012.425 | 0.11 |
| ^3B1g | 2 | 0.4287069 | 11.66571 | 94090.298 | 0.40 |
| ^3B1g | 3 | 0.5406812 | 14.71268 | 118665.810 | 4.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2388774 | 6.50018 | 52427.521 | 96.11 |
| ^1B1u | 2 | 0.3986097 | 10.84672 | 87484.712 | 96.32 |
| ^1B1u | 3 | 0.6803248 | 18.51258 | 149314.042 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0990743 | 2.69595 | 21744.298 | 99.50 |
| ^3B1u | 2 | 0.1645137 | 4.47665 | 36106.585 | 99.43 |
| ^3B1u | 3 | 0.4507831 | 12.26643 | 98935.455 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2305267 | 6.27295 | 50594.772 | 94.38 |
| ^1B2g | 2 | 0.5129848 | 13.95903 | 112587.141 | 95.69 |
| ^1B2g | 3 | 0.6752723 | 18.37509 | 148205.137 | 47.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1840241 | 5.00755 | 40388.627 | 98.82 |
| ^3B2g | 2 | 0.4591138 | 12.49312 | 100763.829 | 99.10 |
| ^3B2g | 3 | 0.6679659 | 18.17628 | 146601.571 | 51.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2305267 | 6.27295 | 50594.772 | 94.38 |
| ^1B3g | 2 | 0.5129848 | 13.95903 | 112587.141 | 95.69 |
| ^1B3g | 3 | 0.6752723 | 18.37509 | 148205.137 | 47.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1840241 | 5.00755 | 40388.627 | 98.82 |
| ^3B3g | 2 | 0.4591138 | 12.49312 | 100763.829 | 99.10 |
| ^3B3g | 3 | 0.6679659 | 18.17628 | 146601.571 | 51.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2177757 | 5.92598 | 47796.251 | 97.53 |
| ^1Au | 2 | 0.2388774 | 6.50019 | 52427.533 | 96.11 |
| ^1Au | 3 | 0.9714603 | 26.43478 | 213210.888 | 0.58 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1645135 | 4.47664 | 36106.534 | 99.43 |
| ^3Au | 2 | 0.2015707 | 5.48502 | 44239.660 | 99.03 |
| ^3Au | 3 | 0.7408425 | 20.15935 | 162596.141 | 1.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7674293947
2 ^1Ag -108.7007151492
3 ^1Ag -108.6229495462
1 ^3Ag -108.7686358185
2 ^3Ag -108.5730851459
3 ^3Ag -108.5678007140
1 ^1B3u -108.7196251690
2 ^1B3u -108.5963127748
3 ^1B3u -108.5643986275
1 ^3B3u -108.7585832274
2 ^3B3u -108.7080699250
3 ^3B3u -108.6591645757
1 ^1B2u -108.7196251684
2 ^1B2u -108.5963127418
3 ^1B2u -108.5643986843
1 ^3B2u -108.7585832348
2 ^3B2u -108.7080698917
3 ^3B2u -108.6453505483
1 ^1B1g -108.7007151970
2 ^1B1g -108.6229495471
3 ^1B1g -108.6117028347
1 ^3B1g -108.7686358065
2 ^3B1g -108.7090486287
3 ^3B1g -108.5970743578
1 ^1B1u -108.8988782127
2 ^1B1u -108.7391458959
3 ^1B1u -108.4574307370
1 ^3B1u -109.0386812621
2 ^3B1u -108.9732418670
3 ^3B1u -108.6869724728
1 ^1B2g -108.9072288324
2 ^1B2g -108.6247708118
3 ^1B2g -108.4624832782
1 ^3B2g -108.9537314478
2 ^3B2g -108.6786417842
3 ^3B2g -108.4697896645
1 ^1B3g -108.9072288324
2 ^1B3g -108.6247708118
3 ^1B3g -108.4624832782
1 ^3B3g -108.9537314478
2 ^3B3g -108.6786417842
3 ^3B3g -108.4697896645
1 ^1Au -108.9199798317
2 ^1Au -108.8988781586
3 ^1Au -108.1662952824
1 ^3Au -108.9732420995
2 ^3Au -108.9361848510
3 ^3Au -108.3969130384
Total SCF energy: -108.7384464536
Total RSTAR energy: -109.1377555766
Total CC3 energy: -109.1672533788
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3133973 | 8.52798 | 68782.763 | 0.41 |
| ^1Ag | 2 | 0.3875673 | 10.54624 | 85061.185 | 0.00 |
| ^1Ag | 3 | 0.4479053 | 12.18812 | 98303.843 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3157767 | 8.59272 | 69304.982 | 0.11 |
| ^3Ag | 2 | 0.4927899 | 13.40950 | 108154.884 | 2.40 |
| ^3Ag | 3 | 0.4933941 | 13.42594 | 108287.492 | 2.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3633150 | 9.88630 | 79738.426 | 21.71 |
| ^1B3u | 2 | 0.4366954 | 11.88309 | 95843.565 | 0.03 |
| ^1B3u | 3 | 0.4785936 | 13.02319 | 105039.149 | 10.79 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3492870 | 9.50458 | 76659.637 | 23.36 |
| ^3B3u | 2 | 0.3611292 | 9.82682 | 79258.691 | 63.32 |
| ^3B3u | 3 | 0.4026908 | 10.95777 | 88380.417 | 0.15 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3633150 | 9.88630 | 79738.426 | 21.71 |
| ^1B2u | 2 | 0.4366954 | 11.88309 | 95843.566 | 0.03 |
| ^1B2u | 3 | 0.4785938 | 13.02320 | 105039.188 | 10.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3492871 | 9.50459 | 76659.660 | 23.36 |
| ^3B2u | 2 | 0.3611360 | 9.82701 | 79260.196 | 63.35 |
| ^3B2u | 3 | 0.4214725 | 11.46885 | 92502.525 | 69.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3875662 | 10.54621 | 85060.958 | 0.00 |
| ^1B1g | 2 | 0.4479051 | 12.18812 | 98303.800 | 0.04 |
| ^1B1g | 3 | 0.4665654 | 12.69589 | 102399.272 | 0.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3157783 | 8.59276 | 69305.323 | 0.11 |
| ^3B1g | 2 | 0.3674561 | 9.99899 | 80647.289 | 0.30 |
| ^3B1g | 3 | 0.4616206 | 12.56134 | 101314.009 | 0.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2216260 | 6.03075 | 48641.291 | 96.34 |
| ^1B1u | 2 | 0.3389885 | 9.22435 | 74399.368 | 96.75 |
| ^1B1u | 3 | 0.6174122 | 16.80064 | 135506.312 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1014926 | 2.76176 | 22275.058 | 99.48 |
| ^3B1u | 2 | 0.1581333 | 4.30303 | 34706.242 | 99.45 |
| ^3B1u | 3 | 0.4438821 | 12.07865 | 97420.862 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2231173 | 6.07133 | 48968.578 | 93.70 |
| ^1B2g | 2 | 0.4943723 | 13.45255 | 108502.172 | 94.31 |
| ^1B2g | 3 | 0.6105434 | 16.61373 | 133998.787 | 33.68 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1786522 | 4.86137 | 39209.635 | 98.72 |
| ^3B2g | 2 | 0.4459993 | 12.13626 | 97885.540 | 98.91 |
| ^3B2g | 3 | 0.5840121 | 15.89178 | 128175.849 | 14.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2231173 | 6.07133 | 48968.578 | 93.70 |
| ^1B3g | 2 | 0.4943723 | 13.45255 | 108502.172 | 94.31 |
| ^1B3g | 3 | 0.6105434 | 16.61373 | 133998.787 | 33.68 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1786522 | 4.86137 | 39209.635 | 98.72 |
| ^3B3g | 2 | 0.4459993 | 12.13626 | 97885.540 | 98.91 |
| ^3B3g | 3 | 0.5840121 | 15.89178 | 128175.849 | 14.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2028880 | 5.52086 | 44528.776 | 97.90 |
| ^1Au | 2 | 0.2216283 | 6.03081 | 48641.788 | 96.34 |
| ^1Au | 3 | 0.8187423 | 22.27911 | 179693.157 | 0.83 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1581316 | 4.30298 | 34705.885 | 99.45 |
| ^3Au | 2 | 0.1887511 | 5.13618 | 41426.082 | 98.98 |
| ^3Au | 3 | 0.6489237 | 17.65811 | 142422.295 | 1.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8538560494
2 ^1Ag -108.7796861005
3 ^1Ag -108.7193481074
1 ^3Ag -108.8514766455
2 ^3Ag -108.6744634640
3 ^3Ag -108.6738592590
1 ^1B3u -108.8039383737
2 ^1B3u -108.7305579615
3 ^1B3u -108.6886597969
1 ^3B3u -108.8179663668
2 ^3B3u -108.8061242089
3 ^3B3u -108.7645625663
1 ^1B2u -108.8039383740
2 ^1B2u -108.7305579582
3 ^1B2u -108.6886596190
1 ^3B2u -108.8179662652
2 ^3B2u -108.8061173516
3 ^3B2u -108.7457808610
1 ^1B1g -108.7796871345
2 ^1B1g -108.7193483045
3 ^1B1g -108.7006879606
1 ^3B1g -108.8514750899
2 ^3B1g -108.7997972896
3 ^3B1g -108.7056327817
1 ^1B1u -108.9456273497
2 ^1B1u -108.8282649133
3 ^1B1u -108.5498411870
1 ^3B1u -109.0657607450
2 ^3B1u -109.0091201039
3 ^3B1u -108.7233712685
1 ^1B2g -108.9441361190
2 ^1B2g -108.6728811030
3 ^1B2g -108.5567099757
1 ^3B2g -108.9886011328
2 ^3B2g -108.7212540379
3 ^3B2g -108.5832412354
1 ^1B3g -108.9441361190
2 ^1B3g -108.6728811030
3 ^1B3g -108.5567099757
1 ^3B3g -108.9886011328
2 ^3B3g -108.7212540379
3 ^3B3g -108.5832412354
1 ^1Au -108.9643653444
2 ^1Au -108.9456250822
3 ^1Au -108.3485111041
1 ^3Au -109.0091217300
2 ^3Au -108.9785022571
3 ^3Au -108.5183296499
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1968.680 431.118
Date and time (Linux) : Wed Oct 9 08:33:15 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 minutes 49 seconds
Total wall time used in DALTON: 7 minutes 11 seconds
Date and time (Linux) : Wed Oct 9 08:33:15 2019
Host name : nazare086.cluster
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