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BSE-PES/Data/diatomics/N2/DZ/n2_n2-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
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 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.20000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.293229 0.000000 1.000000 0.000000
IC 11.293229 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44750.62 MHz ( 1.492720 cm-1)
@ Nuclear repulsion energy : 20.416666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 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
-15.682495 -1.298979 -0.508019
Huckel EHT eigenvalues for symmetry : 2
-0.619055
Huckel EHT eigenvalues for symmetry : 3
-0.619055
Huckel EHT eigenvalues for symmetry : 5
-15.681787 -0.832970 -0.273349
Huckel EHT eigenvalues for symmetry : 6
-0.398345
Huckel EHT eigenvalues for symmetry : 7
-0.398345
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.658105690 2.16D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.014669
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.861885995 2.94D-01 -2.04D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006953
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.867331118 6.88D-02 -5.45D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010099
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.867713369 1.34D-02 -3.82D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009532
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.867729312 1.64D-03 -1.59D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009613
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.867729548 1.37D-04 -2.36D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009600
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.867729550 1.78D-05 -1.57D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009601
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.867729550 1.65D-06 -3.47D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009601
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.867729550 1.80D-07 -2.27D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.867729549823 1.80D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.73769115 -1.35289335 -0.60818950 0.84517797 0.89089356
1.81699989 2.57132351 3.79760080
2 B3u -0.54498093 0.90839370 1.74744968
3 B2u -0.54498093 0.90839370 1.74744968
4 B1g 1.81699989
5 B1u -15.73617295 -0.82703667 0.49965581 0.92061389 1.42215172
2.19421995 3.07245706 4.09264631
6 B2g 0.09362323 1.02054346 2.80038066
7 B3g 0.09362323 1.02054346 2.80038066
8 Au 2.19421995
E(LUMO) : 0.09362323 au (symmetry 6)
- E(HOMO) : -0.54498093 au (symmetry 2)
------------------------------------------
gap : 0.63860417 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.867729549823
@ Nuclear repulsion: 20.416666666667
@ Electronic energy: -129.284396216490
@ Final gradient norm: 0.000000180079
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0003 -0.0100 -0.4195 -0.0820 -0.0000 0.2185
2 N :s 0.0016 0.6645 0.2046 -1.7247 -0.4513 -0.0000 0.7269
3 N :s 0.0008 -0.1519 0.1835 2.0640 0.7833 0.0000 -0.8139
4 N :pz -0.0018 -0.2583 0.6742 0.1027 -0.8405 0.0000 -0.5807
5 N :pz 0.0013 0.0771 -0.0787 -0.3261 1.2058 -0.0000 0.6924
6 N :dxx -0.0006 -0.0047 0.0023 -0.0879 -0.0537 -0.3379 0.2973
7 N :dyy -0.0006 -0.0047 0.0023 -0.0879 -0.0537 0.3379 0.2973
8 N :dzz -0.0005 0.0174 -0.0196 -0.1624 0.0159 0.0000 -0.3282
Orbital 8
1 N :s 0.2302
2 N :s 2.2569
3 N :s -0.3874
4 N :pz -0.1152
5 N :pz 0.0251
6 N :dxx -0.5358
7 N :dyy -0.5358
8 N :dzz -0.5199
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6139 -1.0166 0.2884
2 N :px 0.0070 1.0953 -0.1511
3 N :dxz -0.0422 0.0867 0.6087
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6139 -1.0166 0.2884
2 N :py 0.0070 1.0953 -0.1511
3 N :dyz -0.0422 0.0867 0.6087
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6757
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7073 0.0076 0.0192 -0.0974 0.6532 -0.0000 -0.1399
2 N :s 0.0012 0.7012 -0.3912 -0.2825 2.5769 -0.0000 -0.3393
3 N :s -0.0007 0.0329 -1.8495 -0.0207 -6.3515 0.0000 2.9180
4 N :pz -0.0020 0.2675 0.3957 -1.0560 -0.3236 0.0000 -0.9483
5 N :pz 0.0017 -0.0381 1.5729 1.3794 2.4448 -0.0000 -1.1546
6 N :dxx -0.0005 0.0012 -0.0028 -0.0065 0.1349 -0.3717 -0.3049
7 N :dyy -0.0005 0.0012 -0.0028 -0.0065 0.1349 0.3717 -0.3049
8 N :dzz 0.0001 -0.0090 -0.0127 -0.1629 0.0851 -0.0000 0.7167
Orbital 8
1 N :s 0.0148
2 N :s 1.5177
3 N :s 1.9340
4 N :pz 0.4173
5 N :pz -1.0003
6 N :dxx -0.6180
7 N :dyy -0.6180
8 N :dzz -0.7007
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6530 -1.0611 -0.0904
2 N :px 0.2597 1.5514 -0.3296
3 N :dxz 0.0125 -0.0184 0.9471
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6530 -1.0611 -0.0904
2 N :py 0.2597 1.5514 -0.3296
3 N :dyz 0.0125 -0.0184 0.9471
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7433
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:26:01 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -109.2439774327025646
Iter. 1: Coupled cluster CC2 energy : -109.2434710872397829
Iter. 2: Coupled cluster CC2 energy : -109.2537055069288527
Iter. 3: Coupled cluster CC2 energy : -109.2555328488782465
Iter. 4: Coupled cluster CC2 energy : -109.2555387090021526
Iter. 5: Coupled cluster CC2 energy : -109.2555483654235786
Iter. 6: Coupled cluster CC2 energy : -109.2555495119008526
Iter. 7: Coupled cluster CC2 energy : -109.2555494992129468
Iter. 8: Coupled cluster CC2 energy : -109.2555495031979120
CC2 energy converged to within 0.10D-07 is -109.255549503198
Final 2-norm of the CC vector function: 1.89694858D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8677295498
Total MP2 energy: -109.2439774327
Total CC2 energy: -109.2555495032
+--------------------------------------------+
! 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 0.8544286810 23.2501871174
2 1.0134678925 27.5778642086
3 1.0312354650 28.0613444499
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.401120822244138
@@ 1 2 -108.242081610648157
@@ 1 3 -108.224314038167407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4679 %
Double Excitation Contribution : 8.5321 %
||T1||/||T2|| : 3.2742
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 | | -0.939772 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | 0.064625 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.062832 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.146507 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.062835 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.146509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5927 %
Double Excitation Contribution : 12.4073 %
||T1||/||T2|| : 2.6570
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 | | 0.501220 |
| 1 1 | 2 3 | 12 | | 0.564837 |
| 2 2 | 1 1 | 16 | | -0.383628 |
| 3 3 | 1 1 | 18 | | -0.383625 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.107864 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.184416 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.107859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.187182
Printed all double excitations greater than 0.070448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9234 %
Double Excitation Contribution : 11.0766 %
||T1||/||T2|| : 2.8334
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 | | 0.665348 |
| 3 3 | 1 1 | 18 | | -0.665210 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.178013 |
| 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | -0.112612 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.177977 |
| 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | 0.112588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.188598
Printed all double excitations greater than 0.066563
--------------------------
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 0.8037020777 21.8698460265
2 0.9507892337 25.8722911413
3 1.0129094851 27.5626691699
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.451847425501427
@@ 1 2 -108.304760269482131
@@ 1 3 -108.242640018065146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5469 %
Double Excitation Contribution (+/-): 0.8012 % / 1.6518 %
||T1||/||T2|| : 6.3060
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 | | 0.959675 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.050544 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.065485 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.050544 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.065485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1173 %
Double Excitation Contribution (+/-): 0.9793 % / 0.9034 %
||T1||/||T2|| : 7.2190
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 | | 0.644337 |
| 1 1 | 2 3 | 12 | | 0.494654 |
| 2 2 | 1 1 | 16 | | 0.369168 |
| 3 3 | 1 1 | 18 | | 0.369168 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1068 | -0.028277 |
| 7 5 3 1 | 1 2 1 3 | 22 14 | (+) 1128 | -0.028277 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.059755 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035490 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4029 %
Double Excitation Contribution (+/-): 1.7256 % / 0.8716 %
||T1||/||T2|| : 6.1240
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 | | 0.420974 |
| 1 1 | 2 3 | 12 | | 0.343233 |
| 2 2 | 1 1 | 16 | | -0.574645 |
| 3 3 | 1 1 | 18 | | -0.574645 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1068 | -0.034520 |
| 7 5 3 1 | 1 2 1 3 | 22 14 | (-) 1128 | -0.034520 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.108541 |
| 7 6 3 2 | 2 1 1 1 | 23 19 | (+) 1155 | 0.034517 |
| 7 6 3 2 | 1 2 1 1 | 22 20 | (+) 1134 | 0.034517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032231
*******************************************************************************
--------------------------
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.961
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4977788209 13.5452507458
2 1.0074676172 27.4145884095
3 1.0576641415 28.7805053198
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.757770682345608
@@ 2 2 -108.248081886044233
@@ 2 3 -108.197885361685749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4663 %
Double Excitation Contribution : 10.5337 %
||T1||/||T2|| : 2.9143
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 | | 0.938476 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.089243 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.193945 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.156610 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189173
Printed all double excitations greater than 0.064911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8839 %
Double Excitation Contribution : 9.1161 %
||T1||/||T2|| : 3.1575
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 | | -0.944752 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.127225 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.111580 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.103709 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.087749 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.092718 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | -0.091776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190666
Printed all double excitations greater than 0.060386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7270 %
Double Excitation Contribution : 3.2730 %
||T1||/||T2|| : 5.4362
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 | | 0.968255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.045306 |
| 6 5 5 5 | 1 2 1 2 | 13 27 | 481 | -0.036581 |
| 2 1 3 3 | 2 1 1 1 | 7 8 | 628 | -0.037918 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.056683 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.052777 |
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.052029 |
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.044565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
*******************************************************************************
--------------------------
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 0.4023981544 10.9498107841
2 0.9835528546 26.7638346175
3 1.0185123598 27.7151311441
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.853151348821612
@@ 2 2 -108.271996648589948
@@ 2 3 -108.237037143436751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8539 %
Double Excitation Contribution (+/-): 0.5513 % / 1.5948 %
||T1||/||T2|| : 6.7525
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 | | 0.981701 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.031240 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052822 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.052607 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.069797 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0310 %
Double Excitation Contribution (+/-): 0.8875 % / 2.0815 %
||T1||/||T2|| : 5.7167
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 | | 0.436973 |
| 2 1 | 1 3 | 5 | | 0.868675 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.037587 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.071772 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.055954 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.059562 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.041151 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.035144 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.041510 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.040438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7393 %
Double Excitation Contribution (+/-): 0.3335 % / 0.9272 %
||T1||/||T2|| : 8.8498
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 | | -0.896493 |
| 2 1 | 1 3 | 5 | | 0.411058 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036221 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.025939 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.026795 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.026356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022456
*******************************************************************************
--------------------------
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 0.4977787379 13.5452484892
2 1.0074675269 27.4145859548
3 1.0576641627 28.7805058952
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.757770765272298
@@ 3 2 -108.248081976251555
@@ 3 3 -108.197885340537979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4663 %
Double Excitation Contribution : 10.5337 %
||T1||/||T2|| : 2.9143
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 | | 0.938476 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.089243 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.156613 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.193945 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189173
Printed all double excitations greater than 0.064911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8838 %
Double Excitation Contribution : 9.1162 %
||T1||/||T2|| : 3.1575
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 | | -0.944752 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.111581 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.127225 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.087749 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.103709 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | -0.091777 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | -0.092719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190666
Printed all double excitations greater than 0.060386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7270 %
Double Excitation Contribution : 3.2730 %
||T1||/||T2|| : 5.4363
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 | | 0.968256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.045305 |
| 7 5 5 5 | 3 2 1 2 | 15 27 | 483 | -0.036580 |
| 2 4 3 3 | 2 1 1 1 | 7 12 | 664 | -0.037918 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | -0.052772 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | -0.056678 |
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | 0.044566 |
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.052029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
*******************************************************************************
--------------------------
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 0.4023982668 10.9498138434
2 0.9835530613 26.7638402417
3 1.0185129708 27.7151477722
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.853151236395149
@@ 3 2 -108.271996441906111
@@ 3 3 -108.237036532365153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8539 %
Double Excitation Contribution (+/-): 0.5513 % / 1.5948 %
||T1||/||T2|| : 6.7525
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 | | 0.981701 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.031240 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.069797 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052822 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030597 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.052608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0310 %
Double Excitation Contribution (+/-): 0.8876 % / 2.0814 %
||T1||/||T2|| : 5.7167
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 | | -0.436968 |
| 3 1 | 1 3 | 5 | | -0.868677 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.037587 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.059559 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.071772 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.035144 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.041151 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.040439 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.041510 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.055956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197009
Printed all double excitations greater than 0.034462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7393 %
Double Excitation Contribution (+/-): 0.3334 % / 0.9272 %
||T1||/||T2|| : 8.8501
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 | | 0.896502 |
| 3 1 | 1 3 | 5 | | -0.411041 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.026803 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.036220 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.026354 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.025927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022456
*******************************************************************************
--------------------------
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 1.0312354254 28.0613433714
2 1.0370404059 28.2193049264
3 1.2772083901 34.7546082196
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.224314077802248
@@ 4 2 -108.218509097291204
@@ 4 3 -107.978341113083829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4790 %
Double Excitation Contribution : 16.5210 %
||T1||/||T2|| : 2.2479
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 | | 0.644590 |
| 3 2 | 1 1 | 4 | | 0.644592 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.185002 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.159922 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.185002 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.159921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.182734
Printed all double excitations greater than 0.081292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9677 %
Double Excitation Contribution : 15.0323 %
||T1||/||T2|| : 2.3775
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 | | -0.650477 |
| 3 2 | 1 1 | 4 | | 0.650476 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.164538 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.164538 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.164539 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.164539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.184356
Printed all double excitations greater than 0.077543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution : 99.9999 %
||T1||/||T2|| : 0.0009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.683635 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.728513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 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 1.0195584763 27.7435974242
2 1.0363901789 28.2016113508
3 1.2772086898 34.7546163751
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.235991026857675
@@ 4 2 -108.219159324248977
@@ 4 3 -107.978340813374700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4168 %
Double Excitation Contribution (+/-): 0.2889 % / 3.2943 %
||T1||/||T2|| : 5.1873
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 | | 0.693129 |
| 3 2 | 1 1 | 4 | | 0.693141 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.081089 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.068369 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.081087 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.068368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.196384
Printed all double excitations greater than 0.037859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3881 %
Double Excitation Contribution (+/-): 0.3059 % / 4.3060 %
||T1||/||T2|| : 4.5479
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 | | -0.689196 |
| 3 2 | 1 1 | 4 | | 0.689210 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.100588 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.073313 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.100586 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.073310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0021 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9979 %
||T1||/||T2|| : 0.0046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 2 | 1 1 | 4 | | -0.003573 |
| 3 2 | 2 1 | 5 | | -0.002789 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.628043 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.777008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9991
Printed all single excitations greater than 0.000913
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 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 0.3214176342 8.7462187364
2 0.5014099146 13.6440578328
3 0.7347288916 19.9929901586
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.934131868987677
@@ 5 2 -108.754139588601575
@@ 5 3 -108.520820611631663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9096 %
Double Excitation Contribution : 2.0904 %
||T1||/||T2|| : 6.8439
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 | | -0.696368 |
| 7 3 | 1 1 | 22 | | 0.696368 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.029895 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.035147 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.035147 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.029895 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.036761 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.032098 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036761 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.032098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5480 %
Double Excitation Contribution : 2.4520 %
||T1||/||T2|| : 6.3074
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 | | -0.379570 |
| 5 1 | 2 3 | 14 | | 0.207426 |
| 6 2 | 1 1 | 19 | | 0.622004 |
| 7 3 | 1 1 | 22 | | 0.622004 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.039860 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.032494 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.032494 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.039860 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037352 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8230 %
Double Excitation Contribution : 5.1770 %
||T1||/||T2|| : 4.2797
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 | | 0.908574 |
| 6 2 | 1 1 | 19 | | 0.215182 |
| 7 3 | 1 1 | 22 | | 0.215182 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.046257 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069980 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.100448 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.100448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194754
Printed all double excitations greater than 0.045506
*******************************************************************************
--------------------------
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 0.2088279096 5.6824964825
2 0.2549352121 6.9371400042
3 0.6264036810 17.0453112351
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.046721593576990
@@ 5 2 -109.000614291130660
@@ 5 3 -108.629145822167004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5496 %
Double Excitation Contribution (+/-): 0.1537 % / 0.2967 %
||T1||/||T2|| : 14.8665
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 | | 0.697965 |
| 7 3 | 1 1 | 22 | | 0.697965 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003198 |
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.003455 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003198 |
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.003455 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007849 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005127 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007849 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005127 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005483 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005483 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003373 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003373 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.002728 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.002868 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013199 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.005059 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.011605 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.005108 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | -0.002744 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003839 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004382 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002867 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003247 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005714 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006728 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002808 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002732 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.002728 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.002868 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002744 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003839 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005714 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006728 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.011573 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.002878 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009981 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011605 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002732 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002808 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010059 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.005108 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013199 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005059 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004382 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002867 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003247 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003968 |
| 1 5 5 5 | 3 2 2 2 | 32 27 | (-) 916 | 0.002951 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.003968 |
| 1 5 5 5 | 5 2 2 2 | 34 27 | (-) 918 | 0.002951 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003781 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003781 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003359 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009266 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003828 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009266 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.003973 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003451 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003634 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005491 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004495 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004495 |
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003069 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003291 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.002717 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.005727 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006516 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005502 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003124 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003982 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009264 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003041 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009492 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009492 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.002922 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003041 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008184 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003445 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009266 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003359 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009266 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003828 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.003973 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003451 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004495 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003634 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005491 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004495 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003041 |
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003069 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003291 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.002717 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005727 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006516 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005502 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003982 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009264 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003124 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009492 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003041 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008184 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.002922 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009492 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003445 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009981 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.011573 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010059 |
| 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.002878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.002685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5243 %
Double Excitation Contribution (+/-): 0.1176 % / 0.3581 %
||T1||/||T2|| : 14.4641
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 | | -0.699923 |
| 7 3 | 1 1 | 22 | | 0.699923 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003123 |
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | 0.003828 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003123 |
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.003828 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.007907 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005298 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007907 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005298 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.005160 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005160 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003558 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003558 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013432 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.005178 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.011027 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011732 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003149 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002781 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003895 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004138 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003012 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003336 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005805 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006904 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002890 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013613 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003723 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002781 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003895 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005805 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006904 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013613 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003723 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.011435 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.011027 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002921 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002890 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.006042 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011732 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013432 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005178 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003149 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004138 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003012 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003336 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003832 |
| 1 5 5 5 | 3 2 2 2 | 32 27 | (-) 916 | -0.002947 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.003832 |
| 1 5 5 5 | 5 2 2 2 | 34 27 | (-) 918 | 0.002947 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003716 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003716 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.003578 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009273 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003977 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004192 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003602 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003669 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005508 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004230 |
| 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | -0.003271 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.003172 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.005932 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.006485 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005633 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005640 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002992 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004201 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010369 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002907 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003929 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009208 |
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.003001 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003121 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004017 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003114 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003413 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003578 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009273 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003977 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004192 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003602 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003669 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005508 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004230 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003121 |
| 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003271 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003172 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005932 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005640 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006485 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005633 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004017 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003114 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004201 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010369 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002992 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002907 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003929 |
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003001 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009208 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003413 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004780 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004742 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004720 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004898 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004780 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004742 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.011435 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002921 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006042 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004720 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.002759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.4569 % / 0.9469 %
||T1||/||T2|| : 8.3807
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 | | 0.968404 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047117 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047117 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.036749 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.036749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023696
*******************************************************************************
--------------------------
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 0.2826107559 7.6902298602
2 0.7194517981 19.5772792983
3 0.9259709409 25.1969510405
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.972938747315595
@@ 6 2 -108.536097705110805
@@ 6 3 -108.329578562281725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0300 %
Double Excitation Contribution : 4.9700 %
||T1||/||T2|| : 4.3727
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 | | 0.968663 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.054901 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057572 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.124706 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.102167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194967
Printed all double excitations greater than 0.044587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7084 %
Double Excitation Contribution : 2.2916 %
||T1||/||T2|| : 6.5298
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 | | 0.963619 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.030993 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.044870 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.034694 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.032926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7736 %
Double Excitation Contribution : 13.2264 %
||T1||/||T2|| : 2.5614
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 | | 0.906902 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.252181 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.160391 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.186305
Printed all double excitations greater than 0.072736
*******************************************************************************
--------------------------
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 0.2383439879 6.4856698281
2 0.6644372721 18.0802578951
3 0.8968772739 24.4052720881
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.017205515327532
@@ 6 2 -108.591112231076352
@@ 6 3 -108.358672229340186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7107 %
Double Excitation Contribution (+/-): 0.4024 % / 0.8869 %
||T1||/||T2|| : 8.7500
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 | | 0.986560 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.023393 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.038409 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049999 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.038347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4392 %
Double Excitation Contribution (+/-): 0.1245 % / 0.4363 %
||T1||/||T2|| : 13.3162
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 | | 0.949127 |
| 5 2 | 2 1 | 11 | | -0.222003 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0601 %
Double Excitation Contribution (+/-): 0.2752 % / 1.6646 %
||T1||/||T2|| : 7.1099
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 | | 0.953944 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.074421 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.046250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027856
*******************************************************************************
--------------------------
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 0.2826107559 7.6902298602
2 0.7194517981 19.5772792983
3 0.9259709409 25.1969510405
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.972938747315595
@@ 7 2 -108.536097705110805
@@ 7 3 -108.329578562281725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0300 %
Double Excitation Contribution : 4.9700 %
||T1||/||T2|| : 4.3727
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 | | 0.968663 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057572 |
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.054901 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.124706 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.102167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194967
Printed all double excitations greater than 0.044587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7084 %
Double Excitation Contribution : 2.2916 %
||T1||/||T2|| : 6.5298
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 | | 0.963619 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.030993 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.044870 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.034694 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.032926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7736 %
Double Excitation Contribution : 13.2264 %
||T1||/||T2|| : 2.5614
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 | | 0.906902 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.252181 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.160391 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.186305
Printed all double excitations greater than 0.072736
*******************************************************************************
--------------------------
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 0.2383439879 6.4856698281
2 0.6644372721 18.0802578951
3 0.8968772739 24.4052720881
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.017205515327532
@@ 7 2 -108.591112231076337
@@ 7 3 -108.358672229340186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7107 %
Double Excitation Contribution (+/-): 0.4024 % / 0.8869 %
||T1||/||T2|| : 8.7500
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 | | 0.986560 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.023393 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.038409 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.038347 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4392 %
Double Excitation Contribution (+/-): 0.1245 % / 0.4363 %
||T1||/||T2|| : 13.3162
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 | | 0.949127 |
| 5 3 | 2 1 | 12 | | -0.222003 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0601 %
Double Excitation Contribution (+/-): 0.2752 % / 1.6646 %
||T1||/||T2|| : 7.1099
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 | | 0.953944 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.074421 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.046250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027856
*******************************************************************************
--------------------------
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 0.2969478919 8.0803631779
2 0.3214172271 8.7462076585
3 1.1751632857 31.9778196753
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.958601611256867
@@ 8 2 -108.934132276091091
@@ 8 3 -108.080386217545467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3583 %
Double Excitation Contribution : 1.6417 %
||T1||/||T2|| : 7.7402
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 | | -0.697197 |
| 7 2 | 1 1 | 4 | | 0.697201 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007128 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007128 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010300 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010300 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006147 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007800 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006146 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007800 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015795 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010726 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015794 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010726 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009545 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025546 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.016987 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.024003 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020296 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009869 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014910 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014474 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.005495 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009544 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.024000 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020296 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025548 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.016987 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009871 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014474 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.005495 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014910 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007465 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007465 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.007716 |
| 1 8 5 5 | 4 1 1 1 | 28 8 | 266 | 0.005986 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.007716 |
| 1 8 5 5 | 1 1 2 1 | 30 8 | 268 | -0.005986 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019439 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005345 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019438 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008799 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009142 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005271 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007518 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011399 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009142 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011283 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006243 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006224 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.011283 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019550 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006180 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006224 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019550 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006242 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007013 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005345 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019439 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019438 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008797 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005271 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007519 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011399 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009142 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009142 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006242 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.011283 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006224 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011283 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006180 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019549 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006242 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006224 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019549 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007012 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009545 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006432 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009870 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014030 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006430 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007893 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016301 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008493 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006085 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006786 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.009742 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016737 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005541 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006089 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006432 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009544 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.009742 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006431 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007892 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016737 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008494 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006085 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006785 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006089 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005541 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009870 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016301 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.005125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9096 %
Double Excitation Contribution : 2.0904 %
||T1||/||T2|| : 6.8438
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 | | 0.696355 |
| 7 2 | 1 1 | 4 | | 0.696382 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.036760 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.032101 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.036755 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.032103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9413 %
Double Excitation Contribution : 7.0587 %
||T1||/||T2|| : 3.6286
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 | | 0.678245 |
| 7 2 | 2 1 | 5 | | 0.678248 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.084087 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.099308 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.099309 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.084086 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.062788 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.062790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192812
Printed all double excitations greater than 0.053137
*******************************************************************************
--------------------------
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 0.2549349973 6.9371341603
2 0.2927068790 7.9649593467
3 1.1644592591 31.6865482959
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.000614505889658
@@ 8 2 -108.962842624150070
@@ 8 3 -108.091090244107889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5243 %
Double Excitation Contribution (+/-): 0.1176 % / 0.3581 %
||T1||/||T2|| : 14.4643
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 | | 0.699919 |
| 7 2 | 1 1 | 4 | | 0.699927 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003558 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003557 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.005160 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.005159 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003123 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | (-) 113 | -0.003828 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003122 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | (-) 115 | -0.003828 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.007907 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005299 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.007906 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005299 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.011257 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007766 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.013203 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009144 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.005462 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.007325 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.011433 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.013202 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006042 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009144 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.011257 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007766 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.007325 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.002921 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.005462 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003716 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003716 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003832 |
| 1 8 5 5 | 4 1 1 1 | 28 8 | (-) 266 | 0.002948 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003832 |
| 1 8 5 5 | 1 1 2 1 | 30 8 | (-) 268 | 0.002948 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009273 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003578 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003977 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004193 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003602 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004231 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003669 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005508 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | (+) 471 | 0.003271 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.003172 |
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.005932 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.006485 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.005633 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003121 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004018 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003114 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005639 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004721 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002992 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004200 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.010367 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009208 |
| 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.003001 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002907 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003929 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003414 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003578 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003977 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009274 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004188 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003602 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003670 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005509 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004231 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002907 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | (+) 849 | 0.003271 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.003172 |
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.005932 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005639 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.006484 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.005633 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003930 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004201 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.010370 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002992 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009209 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003121 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003114 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004017 |
| 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.003001 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004720 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003413 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004781 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004742 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003149 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004898 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005805 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006904 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003149 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (+) 1156 | -0.002781 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.003895 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.006177 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.004138 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003012 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003337 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003405 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008260 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.003039 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.011435 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006042 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003150 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004780 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004741 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003405 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003149 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (+) 1249 | -0.002780 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.003894 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008259 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.002921 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.004137 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003012 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003336 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.003039 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004897 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.006177 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005804 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.002759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3531 %
Double Excitation Contribution (+/-): 0.1439 % / 0.5030 %
||T1||/||T2|| : 12.3926
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 | | 0.700646 |
| 7 2 | 1 1 | 4 | | -0.700634 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.018269 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.018269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2702 %
Double Excitation Contribution (+/-): 0.2893 % / 1.4405 %
||T1||/||T2|| : 7.5373
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 | | 0.695674 |
| 7 2 | 2 1 | 5 | | 0.695661 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.036536 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.044193 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.044191 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.036538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026304
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 : -109.2555495031979120
Iter. 1: Coupled cluster CCSD energy : -109.2026240145361697
Iter. 2: Coupled cluster CCSD energy : -109.2201474032266333
Iter. 3: Coupled cluster CCSD energy : -109.2242203916620866
Iter. 4: Coupled cluster CCSD energy : -109.2262993030941942
Iter. 5: Coupled cluster CCSD energy : -109.2266101149104429
Iter. 6: Coupled cluster CCSD energy : -109.2266526262022239
Iter. 7: Coupled cluster CCSD energy : -109.2266647423314225
Iter. 8: Coupled cluster CCSD energy : -109.2266650410108042
Iter. 9: Coupled cluster CCSD energy : -109.2266647571094040
Iter. 10: Coupled cluster CCSD energy : -109.2266646862582178
Iter. 11: Coupled cluster CCSD energy : -109.2266646808365778
CCSD energy converged to within 0.10D-07 is -109.226664680837
Final 2-norm of the CC vector function: 8.15938503D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8677295498
Total RSTAR energy: -109.2555495032
Total CCSD energy: -109.2266646808
+--------------------------------------------+
! 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 0.5172518002 14.0751374695
2 0.5854453014 15.9307770317
3 0.6656246898 18.1125691744
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.709412880599913
@@ 1 2 -108.641219379386726
@@ 1 3 -108.561039991013160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6170 %
Double Excitation Contribution : 99.3830 %
||T1||/||T2|| : 0.0788
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 | | 0.046112 |
| 2 2 | 2 1 | 17 | | -0.017822 |
| 3 3 | 1 1 | 18 | | 0.046112 |
| 3 3 | 2 1 | 19 | | -0.017822 |
| 5 5 | 1 2 | 26 | | -0.032382 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.383614 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.383615 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.782463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.015710
Printed all double excitations greater than 0.199382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9308 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 | 0.283478 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.566946 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283470 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283476 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.566941 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2923 %
Double Excitation Contribution : 99.7077 %
||T1||/||T2|| : 0.0541
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 | | -0.035565 |
| 2 2 | 2 1 | 17 | | 0.013015 |
| 3 3 | 1 1 | 18 | | 0.035564 |
| 3 3 | 2 1 | 19 | | -0.013014 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.681579 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.681571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.010812
Printed all double excitations greater than 0.199708
--------------------------
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 0.7192077957 19.5706396557
2 0.7949909308 21.6328036618
3 0.9466895973 25.7607343608
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.507456885134047
@@ 1 2 -108.431673750023791
@@ 1 3 -108.279975083494747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8331 %
Double Excitation Contribution (+/-): 83.0473 % / 6.1196 %
||T1||/||T2|| : 0.3486
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 | | -0.208875 |
| 3 3 | 1 1 | 18 | | -0.208875 |
| 5 5 | 1 2 | 26 | | -0.109464 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.883946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.065827
Printed all double excitations greater than 0.188857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2978 %
Double Excitation Contribution (+/-): 0.5062 % / 4.1960 %
||T1||/||T2|| : 4.5018
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 | | 0.945159 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.079101 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.079101 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.093681 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.093681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6258 %
Double Excitation Contribution (+/-): 0.8479 % / 4.5263 %
||T1||/||T2|| : 4.1961
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 | | 0.608633 |
| 1 1 | 2 3 | 12 | | 0.438548 |
| 2 2 | 1 1 | 16 | | 0.390183 |
| 3 3 | 1 1 | 18 | | 0.390183 |
| 5 5 | 2 2 | 27 | | 0.255635 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.081192 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.081192 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.101348 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.101348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194552
Printed all double excitations greater than 0.046365
*******************************************************************************
--------------------------
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 0.4652349088 12.6596858525
2 0.6450118557 17.5516654259
3 0.6961540105 18.9433142485
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.761429771992226
@@ 2 2 -108.581652825120486
@@ 2 3 -108.530510670354815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5415 %
Double Excitation Contribution : 29.4585 %
||T1||/||T2|| : 1.5475
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 | | 0.832697 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.408398 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.175131 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.232179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.167978
Printed all double excitations greater than 0.108551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2300 %
Double Excitation Contribution : 78.7700 %
||T1||/||T2|| : 0.5192
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 | | 0.455010 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.468215 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.267024 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.659511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.092152
Printed all double excitations greater than 0.177505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4011 %
Double Excitation Contribution : 96.5989 %
||T1||/||T2|| : 0.1876
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 | | 0.053233 |
| 6 5 | 1 2 | 16 | | -0.170171 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.472339 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.214294 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.803241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.036884
Printed all double excitations greater than 0.196569
*******************************************************************************
--------------------------
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 0.3930352503 10.6950332052
2 0.5543949737 15.0858546345
3 0.6181279311 16.8201166245
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.833629430491527
@@ 2 2 -108.672269707096405
@@ 2 3 -108.608536749719477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9760 %
Double Excitation Contribution (+/-): 0.1811 % / 2.8429 %
||T1||/||T2|| : 5.6629
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 | | 0.976610 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.036428 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051293 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.106324 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.065299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6927 %
Double Excitation Contribution (+/-): 15.5685 % / 82.7388 %
||T1||/||T2|| : 0.1312
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 | | -0.027247 |
| 2 1 | 1 3 | 5 | | 0.101822 |
| 2 1 | 2 3 | 6 | | -0.034250 |
| 4 3 | 1 1 | 12 | | 0.027259 |
| 6 5 | 1 2 | 16 | | 0.056742 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.598565 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.385188 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.650323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.026021
Printed all double excitations greater than 0.198300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2966 %
Double Excitation Contribution (+/-): 38.8250 % / 53.8785 %
||T1||/||T2|| : 0.2806
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 | | 0.266219 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.609999 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.550004 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.453999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.054024
Printed all double excitations greater than 0.192565
*******************************************************************************
--------------------------
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 0.4652349088 12.6596858517
2 0.6450118555 17.5516654193
3 0.6961540102 18.9433142409
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.761429772018332
@@ 3 2 -108.581652825362710
@@ 3 3 -108.530510670634158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5415 %
Double Excitation Contribution : 29.4585 %
||T1||/||T2|| : 1.5475
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 | | 0.832697 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.175130 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.408399 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.232179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.167978
Printed all double excitations greater than 0.108551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2300 %
Double Excitation Contribution : 78.7700 %
||T1||/||T2|| : 0.5192
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 | | 0.455010 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.468226 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.659500 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.267035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.092152
Printed all double excitations greater than 0.177505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4011 %
Double Excitation Contribution : 96.5989 %
||T1||/||T2|| : 0.1876
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 | | 0.053233 |
| 7 5 | 1 2 | 16 | | -0.170171 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.214246 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.472291 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.803288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.036884
Printed all double excitations greater than 0.196569
*******************************************************************************
--------------------------
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 0.3930352481 10.6950331444
2 0.5543949627 15.0858543343
3 0.6181279453 16.8201170101
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.833629432726596
@@ 3 2 -108.672269718128859
@@ 3 3 -108.608536735549293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9760 %
Double Excitation Contribution (+/-): 0.1811 % / 2.8429 %
||T1||/||T2|| : 5.6629
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 | | 0.976610 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.036428 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.106324 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051292 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.065299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6927 %
Double Excitation Contribution (+/-): 15.5686 % / 82.7387 %
||T1||/||T2|| : 0.1312
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 | | -0.027254 |
| 3 1 | 1 3 | 5 | | -0.101821 |
| 3 1 | 2 3 | 6 | | 0.034250 |
| 4 2 | 1 1 | 7 | | -0.027251 |
| 7 5 | 1 2 | 16 | | -0.056743 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.598658 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.385188 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.650230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.026021
Printed all double excitations greater than 0.198300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2966 %
Double Excitation Contribution (+/-): 38.8249 % / 53.8784 %
||T1||/||T2|| : 0.2806
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 | | 0.266220 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.549812 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.609998 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.454191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.054024
Printed all double excitations greater than 0.192565
*******************************************************************************
--------------------------
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 0.5854447828 15.9307629187
2 0.6656244873 18.1125636635
3 0.6708130293 18.2537510730
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.641219898027629
@@ 4 2 -108.561040193536257
@@ 4 3 -108.555851651547172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9308 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 | -0.493090 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493090 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493090 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1493 %
Double Excitation Contribution : 99.8507 %
||T1||/||T2|| : 0.0387
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 | | -0.025421 |
| 2 3 | 2 1 | 7 | | 0.009302 |
| 3 2 | 1 1 | 4 | | -0.025421 |
| 3 2 | 2 1 | 5 | | 0.009302 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.538606 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.435904 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.538606 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.435904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.007729
Printed all double excitations greater than 0.199851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9931 %
Double Excitation Contribution : 99.0069 %
||T1||/||T2|| : 0.1002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.062098 |
| 2 3 | 2 1 | 7 | | -0.022374 |
| 3 2 | 1 1 | 4 | | 0.062098 |
| 3 2 | 2 1 | 5 | | -0.022374 |
| 4 1 | 1 3 | 3 | | 0.032552 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.221748 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.821405 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.304015 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.304015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.019931
Printed all double excitations greater than 0.199004
*******************************************************************************
--------------------------
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 0.5167154584 14.0605428660
2 0.5758250943 15.6689978782
3 0.6476933168 17.6246316936
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.709949222426843
@@ 4 2 -108.650839586555350
@@ 4 3 -108.578971364037940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1712 %
Double Excitation Contribution (+/-): 0.0497 % / 99.7791 %
||T1||/||T2|| : 0.0414
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 | | 0.028177 |
| 3 2 | 1 1 | 4 | | 0.028177 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497363 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484217 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497363 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.008275
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6269 %
Double Excitation Contribution (+/-): 0.1255 % / 99.2476 %
||T1||/||T2|| : 0.0794
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 | | -0.053353 |
| 2 3 | 2 1 | 7 | | 0.016962 |
| 3 2 | 1 1 | 4 | | 0.053354 |
| 3 2 | 2 1 | 5 | | -0.016961 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.505308 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.472720 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.505307 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.472721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.015835
Printed all double excitations greater than 0.199372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1143 %
Double Excitation Contribution (+/-): 0.5929 % / 99.2927 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.021822 |
| 2 3 | 2 1 | 7 | | 0.009766 |
| 3 2 | 1 1 | 4 | | 0.021823 |
| 3 2 | 2 1 | 5 | | -0.009767 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.276160 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.933012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.006762
Printed all double excitations greater than 0.199886
*******************************************************************************
--------------------------
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 0.2970694385 8.0836706282
2 0.5003819198 13.6160846710
3 0.7459730311 20.2989587585
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.929595242330436
@@ 5 2 -108.726282761050086
@@ 5 3 -108.480691649775082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4537 %
Double Excitation Contribution : 3.5463 %
||T1||/||T2|| : 5.2152
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 | | -0.690668 |
| 7 3 | 1 1 | 22 | | 0.690668 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.047737 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.038464 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040182 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040182 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.047737 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.038464 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052778 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.055386 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052778 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.055386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8504 %
Double Excitation Contribution : 3.1496 %
||T1||/||T2|| : 5.5453
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 | | -0.409091 |
| 5 1 | 2 3 | 14 | | 0.225367 |
| 6 2 | 1 1 | 19 | | 0.605767 |
| 7 3 | 1 1 | 22 | | 0.605767 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.038373 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.038373 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.054286 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1996 %
Double Excitation Contribution : 6.8004 %
||T1||/||T2|| : 3.7020
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 | | 0.882734 |
| 6 2 | 1 1 | 19 | | 0.235787 |
| 7 3 | 1 1 | 22 | | 0.235787 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.052637 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.067062 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.091255 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.091255 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077394 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.060751 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077394 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.060751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.193080
Printed all double excitations greater than 0.052155
*******************************************************************************
--------------------------
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 0.1736214793 4.7244807795
2 0.2302351336 6.2650166789
3 0.6153798069 16.7453363602
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.053043201567931
@@ 5 2 -108.996429547242201
@@ 5 3 -108.611284873950808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5047 %
Double Excitation Contribution (+/-): 0.1396 % / 0.3557 %
||T1||/||T2|| : 14.1734
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 | | 0.697559 |
| 7 3 | 1 1 | 22 | | 0.697559 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014476 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4512 %
Double Excitation Contribution (+/-): 0.0796 % / 0.4692 %
||T1||/||T2|| : 13.4612
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 | | -0.699449 |
| 7 3 | 1 1 | 22 | | 0.699449 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015135 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9577 %
Double Excitation Contribution (+/-): 0.2294 % / 1.8129 %
||T1||/||T2|| : 6.9256
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 | | 0.959085 |
| 5 1 | 2 3 | 14 | | -0.219314 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044738 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044738 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.057516 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.057516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028582
*******************************************************************************
--------------------------
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 0.2776443620 7.5550874094
2 0.6884349011 18.7332665979
3 0.7773711514 21.1533450754
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.949020318790645
@@ 6 2 -108.538229779719160
@@ 6 3 -108.449293529401615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1825 %
Double Excitation Contribution : 5.8175 %
||T1||/||T2|| : 4.0236
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 | | 0.964044 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054665 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.149821 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.090439 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4950 %
Double Excitation Contribution : 7.5050 %
||T1||/||T2|| : 3.5106
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 | | 0.921411 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173206 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.089653 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6504 %
Double Excitation Contribution : 55.3496 %
||T1||/||T2|| : 0.8982
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 | | -0.247212 |
| 6 1 | 1 2 | 4 | | 0.597411 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.535866 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.185678 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.426144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.133642
Printed all double excitations greater than 0.148795
*******************************************************************************
--------------------------
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 0.2292654610 6.2386305464
2 0.6366932110 17.3253035888
3 0.7451365760 20.2761976585
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.997399219799163
@@ 6 2 -108.589971469820711
@@ 6 3 -108.481528104832350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7676 %
Double Excitation Contribution (+/-): 0.2205 % / 1.0119 %
||T1||/||T2|| : 8.9524
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 | | 0.986204 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022441 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034000 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053677 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.027489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7380 %
Double Excitation Contribution (+/-): 0.1199 % / 1.1421 %
||T1||/||T2|| : 8.8452
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 | | 0.943485 |
| 5 2 | 2 1 | 11 | | -0.233413 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.054852 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7360 %
Double Excitation Contribution (+/-): 9.3263 % / 58.9377 %
||T1||/||T2|| : 0.6818
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 | | 0.543846 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.439640 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.295608 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.589603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.112669
Printed all double excitations greater than 0.165244
*******************************************************************************
--------------------------
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 0.2776443620 7.5550874094
2 0.6884349011 18.7332665979
3 0.7773711514 21.1533450754
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.949020318790645
@@ 7 2 -108.538229779719146
@@ 7 3 -108.449293529401601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1825 %
Double Excitation Contribution : 5.8175 %
||T1||/||T2|| : 4.0236
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 | | 0.964044 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054665 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.149821 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.090439 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4950 %
Double Excitation Contribution : 7.5050 %
||T1||/||T2|| : 3.5106
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 | | 0.921411 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173206 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062676 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.089653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6504 %
Double Excitation Contribution : 55.3496 %
||T1||/||T2|| : 0.8982
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 | | -0.247212 |
| 7 1 | 1 2 | 4 | | 0.597411 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.535866 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.185678 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.426144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.133642
Printed all double excitations greater than 0.148795
*******************************************************************************
--------------------------
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 0.2292654610 6.2386305464
2 0.6366932110 17.3253035888
3 0.7451365760 20.2761976585
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.997399219799163
@@ 7 2 -108.589971469820711
@@ 7 3 -108.481528104832350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7676 %
Double Excitation Contribution (+/-): 0.2205 % / 1.0119 %
||T1||/||T2|| : 8.9524
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 | | 0.986204 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022441 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034000 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.027489 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7380 %
Double Excitation Contribution (+/-): 0.1199 % / 1.1421 %
||T1||/||T2|| : 8.8452
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 | | 0.943485 |
| 5 3 | 2 1 | 12 | | -0.233413 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.054852 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.047278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7360 %
Double Excitation Contribution (+/-): 9.3263 % / 58.9377 %
||T1||/||T2|| : 0.6818
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 | | 0.543846 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.439640 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.295608 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.589603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.112669
Printed all double excitations greater than 0.165244
*******************************************************************************
--------------------------
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 0.2780910440 7.5672422441
2 0.2970692294 8.0836649383
3 0.9648419355 26.2546846074
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.948573636817926
@@ 8 2 -108.929595451430856
@@ 8 3 -108.261822745386468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7612 %
Double Excitation Contribution : 2.2388 %
||T1||/||T2|| : 6.6081
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 | | -0.694751 |
| 7 2 | 1 1 | 4 | | 0.694751 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007328 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007328 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010983 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010983 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006601 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006601 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015217 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009748 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015217 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009748 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012125 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006713 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.027531 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015621 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.025161 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020309 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014038 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016581 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015499 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012125 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006713 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.025161 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020309 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.027531 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015621 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014038 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015499 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016581 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008129 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008129 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.007373 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.007373 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021833 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007557 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021834 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008886 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007324 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011858 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008777 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012615 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011858 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006864 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013570 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006895 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006407 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013570 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023276 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007741 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006407 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023276 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006895 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006226 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009260 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007556 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021833 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021833 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008886 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007324 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008777 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012615 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011858 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011858 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006895 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006864 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013570 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006407 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013570 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007741 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023276 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006895 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006407 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023276 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006225 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009260 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012125 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.015286 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012869 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014038 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.006079 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015308 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006713 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006710 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008842 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019445 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009521 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007143 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007552 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.012916 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017557 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006294 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020527 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006713 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.015286 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012869 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.012916 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012125 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017557 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.006079 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006710 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008842 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020527 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009521 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007143 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007552 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006293 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014038 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019445 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197749
Printed all double excitations greater than 0.005985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4535 %
Double Excitation Contribution : 3.5465 %
||T1||/||T2|| : 5.2151
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 | | 0.690667 |
| 7 2 | 1 1 | 4 | | 0.690669 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.052775 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.055404 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.052776 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.055404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0477 %
Double Excitation Contribution : 99.9523 %
||T1||/||T2|| : 0.0218
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 | | -0.013593 |
| 6 3 | 2 1 | 8 | | 0.007216 |
| 7 2 | 1 1 | 4 | | 0.013592 |
| 7 2 | 2 1 | 5 | | -0.007216 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684016 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.004366
Printed all double excitations greater than 0.199952
*******************************************************************************
--------------------------
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 0.2302356288 6.2650301534
2 0.2654912122 7.2243833806
3 0.7814758320 21.2650391146
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.996429052063561
@@ 8 2 -108.961173468599455
@@ 8 3 -108.445188848865584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4512 %
Double Excitation Contribution (+/-): 0.0796 % / 0.4692 %
||T1||/||T2|| : 13.4614
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 | | 0.699448 |
| 7 2 | 1 1 | 4 | | 0.699450 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015130 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0581 %
Double Excitation Contribution (+/-): 0.0994 % / 0.8425 %
||T1||/||T2|| : 10.2552
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 | | 0.699227 |
| 7 2 | 1 1 | 4 | | -0.699230 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026528 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.027704 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026528 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.027704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4149 %
Double Excitation Contribution (+/-): 0.3327 % / 98.2524 %
||T1||/||T2|| : 0.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.056241 |
| 8 1 | 1 3 | 3 | | -0.104225 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690965 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.023790
Printed all double excitations greater than 0.198580
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 : -109.2266646808365778
Iter. 1: Coupled cluster CC3 energy : -109.2498171814642802
Iter. 2: Coupled cluster CC3 energy : -109.2458313307607511
Iter. 3: Coupled cluster CC3 energy : -109.2466763305299224
Iter. 4: Coupled cluster CC3 energy : -109.2467774091267785
Iter. 5: Coupled cluster CC3 energy : -109.2468177192944125
Iter. 6: Coupled cluster CC3 energy : -109.2468370716154453
Iter. 7: Coupled cluster CC3 energy : -109.2468427918718419
Iter. 8: Coupled cluster CC3 energy : -109.2468441751620247
Iter. 9: Coupled cluster CC3 energy : -109.2468442095080121
Iter. 10: Coupled cluster CC3 energy : -109.2468442146996352
CC3 energy converged to within 0.10D-07 is -109.246844214700
Final 2-norm of the CC vector function: 5.84713143D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8677295498
Total RSTAR energy: -109.2266646808
Total CC3 energy: -109.2468442147
+--------------------------------------------+
! 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= 0.665625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4489631152 12.2169078237
2 0.5258042956 14.3078627057
3 0.5713901142 15.5483159315
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.797881099503059
@@ 1 2 -108.721039919139059
@@ 1 3 -108.675454100490668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4378 %
Double Excitation Contribution : 99.5622 %
||T1||/||T2|| : 0.0663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.040040 |
| 2 2 | 2 1 | 17 | | -0.015940 |
| 3 3 | 1 1 | 18 | | 0.040040 |
| 3 3 | 2 1 | 19 | | -0.015940 |
| 5 5 | 1 2 | 26 | | -0.020687 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379152 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379152 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.013234
Printed all double excitations greater than 0.199562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3079 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 | 0.283591 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.567190 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283590 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283594 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.567193 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2425 %
Double Excitation Contribution : 99.7575 %
||T1||/||T2|| : 0.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.039403 |
| 2 2 | 1 1 | 16 | | -0.017183 |
| 3 3 | 1 1 | 18 | | 0.017183 |
| 5 5 | 4 2 | 29 | | -0.011695 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.599442 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.599442 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.288382 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.288382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.009848
Printed all double excitations greater than 0.199757
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451219 12.278297
2 0.527801 14.362203
3 0.575223 15.652619
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= 0.575223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451134 12.275981
2 0.527723 14.360065
3 0.575073 15.648532
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= 0.575073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451137 12.276072
2 0.527726 14.360149
3 0.575079 15.648686
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.671765556852463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4429 %
Double Excitation Contribution : 99.5571 %
||T1||/||T2|| : 0.0667
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 | | 0.040236 |
| 2 2 | 2 1 | 17 | | -0.016000 |
| 3 3 | 1 1 | 18 | | 0.040236 |
| 3 3 | 2 1 | 19 | | -0.016000 |
| 5 5 | 1 2 | 26 | | -0.021083 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379208 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379208 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.013310
Printed all double excitations greater than 0.199557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3601 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 | 0.283584 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.567174 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283584 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283586 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.567177 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2491 %
Double Excitation Contribution : 99.7509 %
||T1||/||T2|| : 0.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.039557 |
| 2 2 | 1 1 | 16 | | -0.017799 |
| 3 3 | 1 1 | 18 | | 0.017799 |
| 5 5 | 4 2 | 29 | | -0.011961 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.598291 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.598291 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.289038 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.289038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.009982
Printed all double excitations greater than 0.199751
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452220 12.305532
2 0.528690 14.386381
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= 0.528690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452199 12.304965
2 0.528671 14.385857
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.718173671976629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4452 %
Double Excitation Contribution : 99.5548 %
||T1||/||T2|| : 0.0669
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 | | 0.040327 |
| 2 2 | 2 1 | 17 | | -0.016026 |
| 3 3 | 1 1 | 18 | | 0.040327 |
| 3 3 | 2 1 | 19 | | -0.016026 |
| 5 5 | 1 2 | 26 | | -0.021240 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379226 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379226 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.013344
Printed all double excitations greater than 0.199554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3859 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 | 0.283579 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.567165 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283579 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283582 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.567169 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453892 12.351021
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453857 12.350069
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.792987523625172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4488 %
Double Excitation Contribution : 99.5512 %
||T1||/||T2|| : 0.0671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.040463 |
| 2 2 | 2 1 | 17 | | -0.016070 |
| 3 3 | 1 1 | 18 | | 0.040463 |
| 3 3 | 2 1 | 19 | | -0.016070 |
| 5 5 | 1 2 | 26 | | -0.021527 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379264 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379264 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.013398
Printed all double excitations greater than 0.199551
--------------------------
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= 0.946690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6260719225 17.0362836262
2 0.7802046466 21.2304483998
3 0.8805621247 23.9613142953
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.620772292199561
@@ 1 2 -108.466639568143762
@@ 1 3 -108.366282090022480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1667 %
Double Excitation Contribution (+/-): 90.1776 % / 6.6557 %
||T1||/||T2|| : 0.1808
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 | | -0.102000 |
| 2 2 | 2 1 | 17 | | 0.048610 |
| 3 3 | 1 1 | 18 | | -0.102000 |
| 3 3 | 2 1 | 19 | | 0.048610 |
| 5 5 | 1 2 | 26 | | -0.074595 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.920069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.035590
Printed all double excitations greater than 0.196808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1706 %
Double Excitation Contribution (+/-): 0.5042 % / 11.3252 %
||T1||/||T2|| : 2.7301
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 | | 0.909290 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.109602 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.109602 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.189299 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.189299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.187798
Printed all double excitations greater than 0.068788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0900 %
Double Excitation Contribution (+/-): 1.8184 % / 59.0917 %
||T1||/||T2|| : 0.8011
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 | | -0.214135 |
| 5 5 | 1 2 | 26 | | 0.553542 |
| 5 5 | 2 2 | 27 | | -0.170887 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.191056 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.191056 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | 0.482386 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | 0.482387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.125044
Printed all double excitations greater than 0.156090
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= 0.880562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446470 12.149067
2 0.628625 17.105766
3 0.780797 21.246559
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= 0.780797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449106 12.220809
2 0.632236 17.204008
3 0.635767 17.300098
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= 0.635767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452644 12.317061
2 0.637029 17.334447
3 0.640235 17.421688
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= 0.640235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452539 12.314219
2 0.636889 17.330645
3 0.640104 17.418119
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= 0.640104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452542 12.314302
2 0.636893 17.330746
3 0.640108 17.418211
Converged root to diff. -0.000003 for root 3 in 6 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.606736713061167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1418 %
Double Excitation Contribution (+/-): 0.0488 % / 99.8094 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.025609 |
| 3 3 | 1 1 | 18 | | 0.025609 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.982254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007532
Printed all double excitations greater than 0.199858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7134 %
Double Excitation Contribution (+/-): 89.6897 % / 6.5969 %
||T1||/||T2|| : 0.1964
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 | | -0.113733 |
| 2 2 | 2 1 | 17 | | 0.050046 |
| 3 3 | 1 1 | 18 | | -0.113733 |
| 3 3 | 2 1 | 19 | | 0.050046 |
| 5 5 | 1 2 | 26 | | -0.075179 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.917646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.038541
Printed all double excitations greater than 0.196251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7820 %
Double Excitation Contribution (+/-): 5.0776 % / 90.1405 %
||T1||/||T2|| : 0.2241
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 | | 0.142567 |
| 2 2 | 2 1 | 17 | | -0.059589 |
| 3 3 | 1 1 | 18 | | -0.142567 |
| 3 3 | 2 1 | 19 | | 0.059589 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.922404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.043735
Printed all double excitations greater than 0.195159
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= 0.636893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452617 12.316343
2 0.636992 17.333442
Converged root to diff. -0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.609851907659504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1418 %
Double Excitation Contribution (+/-): 0.0488 % / 99.8094 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.025609 |
| 3 3 | 1 1 | 18 | | 0.025609 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.982254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007532
Printed all double excitations greater than 0.199858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7153 %
Double Excitation Contribution (+/-): 89.6876 % / 6.5971 %
||T1||/||T2|| : 0.1964
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 | | -0.113766 |
| 2 2 | 2 1 | 17 | | 0.050067 |
| 3 3 | 1 1 | 18 | | -0.113767 |
| 3 3 | 2 1 | 19 | | 0.050067 |
| 5 5 | 1 2 | 26 | | -0.075172 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.917633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.038550
Printed all double excitations greater than 0.196250
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456679 12.426855
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456594 12.424549
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.790250420040579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1435 %
Double Excitation Contribution (+/-): 0.0487 % / 99.8078 %
||T1||/||T2|| : 0.0379
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 | | -0.025767 |
| 3 3 | 1 1 | 18 | | 0.025767 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.982193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007576
Printed all double excitations greater than 0.199856
*******************************************************************************
--------------------------
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= 0.696154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4337778871 11.8036967486
2 0.5690312373 15.4841276250
3 0.6090949127 16.5743156899
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.813066327566091
@@ 2 2 -108.677812977421681
@@ 2 3 -108.637749301995385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9351 %
Double Excitation Contribution : 53.0649 %
||T1||/||T2|| : 0.9405
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 | | 0.678034 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.550511 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.219955 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.367128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.137018
Printed all double excitations greater than 0.145691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7602 %
Double Excitation Contribution : 60.2398 %
||T1||/||T2|| : 0.8124
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 | | 0.625333 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.190092 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.390328 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.596475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.126111
Printed all double excitations greater than 0.155229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3337 %
Double Excitation Contribution : 92.6663 %
||T1||/||T2|| : 0.2813
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 | | -0.265023 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.463211 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.262898 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.778096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.054162
Printed all double excitations greater than 0.192527
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= 0.609095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435379 11.847274
2 0.571368 15.547728
3 0.611986 16.652976
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= 0.611986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435324 11.845777
2 0.571303 15.545957
3 0.611895 16.650511
Converged root to diff. 0.000091 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.634949173477807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.8976 %
Double Excitation Contribution : 52.1024 %
||T1||/||T2|| : 0.9588
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 | | 0.685031 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.545573 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218359 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.362389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.138416
Printed all double excitations greater than 0.144364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2066 %
Double Excitation Contribution : 60.7934 %
||T1||/||T2|| : 0.8031
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 | | 0.620982 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.205271 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.384096 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.600359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.125230
Printed all double excitations greater than 0.155940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0969 %
Double Excitation Contribution : 92.9031 %
||T1||/||T2|| : 0.2764
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 | | -0.260451 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.465148 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.259952 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.779268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.053280
Printed all double excitations greater than 0.192772
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= 0.571303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436032 11.865044
2 0.572346 15.574322
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= 0.572346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436012 11.864493
2 0.572328 15.573839
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.674516149644390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3251 %
Double Excitation Contribution : 51.6749 %
||T1||/||T2|| : 0.9670
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 | | 0.688113 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.543357 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.217676 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.360264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.139032
Printed all double excitations greater than 0.143771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9580 %
Double Excitation Contribution : 61.0420 %
||T1||/||T2|| : 0.7989
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 | | 0.619018 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.211897 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.381214 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.602043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.124833
Printed all double excitations greater than 0.156259
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438194 11.923854
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438160 11.922950
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.808683835712259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6802 %
Double Excitation Contribution : 50.3198 %
||T1||/||T2|| : 0.9936
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 | | 0.697799 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.536284 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215498 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.353396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.140968
Printed all double excitations greater than 0.141873
*******************************************************************************
--------------------------
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= 0.618128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3870597005 10.5324302217
2 0.4670132753 12.7080776655
3 0.5211652280 14.1816272565
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.859784514228949
@@ 2 2 -108.779830939392227
@@ 2 3 -108.725678986680308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1073 %
Double Excitation Contribution (+/-): 0.1666 % / 5.7260 %
||T1||/||T2|| : 3.9963
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 | | 0.962049 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.162678 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.127262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194018
Printed all double excitations greater than 0.048550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2627 %
Double Excitation Contribution (+/-): 20.0601 % / 77.6772 %
||T1||/||T2|| : 0.1522
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 | | 0.083668 |
| 6 5 | 1 2 | 16 | | 0.113393 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.605325 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.438888 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.592406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.030085
Printed all double excitations greater than 0.197724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0991 %
Double Excitation Contribution (+/-): 32.8953 % / 46.0057 %
||T1||/||T2|| : 0.5171
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 | | 0.454884 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.564063 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.457073 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.476196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.091867
Printed all double excitations greater than 0.177652
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= 0.521165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387588 10.546811
2 0.470286 12.797130
3 0.524802 14.280594
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= 0.524802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387583 10.546680
2 0.470167 12.793888
3 0.524671 14.277021
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= 0.524671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387583 10.546683
2 0.470171 12.794003
3 0.524676 14.277149
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.722168612473780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2980 %
Double Excitation Contribution (+/-): 0.1683 % / 5.5337 %
||T1||/||T2|| : 4.0667
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 | | 0.963031 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.159668 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.123814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194214
Printed all double excitations greater than 0.047758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2218 %
Double Excitation Contribution (+/-): 19.7111 % / 78.0671 %
||T1||/||T2|| : 0.1507
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 | | 0.084315 |
| 6 5 | 1 2 | 16 | | 0.111085 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.604976 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.434992 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.597161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.029811
Printed all double excitations greater than 0.197766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0747 %
Double Excitation Contribution (+/-): 33.3634 % / 46.5619 %
||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 | | 0.443694 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.567976 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.463938 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.475702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.089610
Printed all double excitations greater than 0.178802
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= 0.470171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387848 10.553872
2 0.471912 12.841366
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= 0.471912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387850 10.553932
2 0.471858 12.839909
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.774986240902024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3956 %
Double Excitation Contribution (+/-): 0.1695 % / 5.4349 %
||T1||/||T2|| : 4.1041
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 | | 0.963534 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.158101 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.121987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2022 %
Double Excitation Contribution (+/-): 19.5284 % / 78.2694 %
||T1||/||T2|| : 0.1501
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 | | 0.084681 |
| 6 5 | 1 2 | 16 | | 0.109910 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.604853 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.432936 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.599564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.029680
Printed all double excitations greater than 0.197786
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388249 10.564802
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388250 10.564816
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.858594369838130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5324 %
Double Excitation Contribution (+/-): 0.1713 % / 5.2963 %
||T1||/||T2|| : 4.1581
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 | | 0.964238 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.155841 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.119488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194456
Printed all double excitations greater than 0.046766
*******************************************************************************
--------------------------
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= 0.696154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4337778878 11.8036967659
2 0.5690312403 15.4841277071
3 0.6090948797 16.5743147924
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.813066326930567
@@ 3 2 -108.677812974405072
@@ 3 3 -108.637749334980413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9351 %
Double Excitation Contribution : 53.0649 %
||T1||/||T2|| : 0.9405
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 | | 0.678034 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.219956 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.550511 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.367129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.137018
Printed all double excitations greater than 0.145691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7602 %
Double Excitation Contribution : 60.2398 %
||T1||/||T2|| : 0.8124
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 | | 0.625333 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.190110 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.596456 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.390347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.126111
Printed all double excitations greater than 0.155229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3337 %
Double Excitation Contribution : 92.6663 %
||T1||/||T2|| : 0.2813
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 | | -0.265022 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.262805 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.463116 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.778191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.054161
Printed all double excitations greater than 0.192527
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= 0.609095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435379 11.847274
2 0.555679 15.120808
3 0.571368 15.547719
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= 0.571368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436031 11.865014
2 0.556894 15.153847
3 0.572344 15.574278
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= 0.572344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436012 11.864497
2 0.556863 15.153001
3 0.572328 15.573826
Converged root to diff. 0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.674516613917717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3251 %
Double Excitation Contribution : 51.6749 %
||T1||/||T2|| : 0.9670
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 | | 0.688113 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217677 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.543359 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.360262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.139032
Printed all double excitations greater than 0.143771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0447 %
Double Excitation Contribution : 99.9553 %
||T1||/||T2|| : 0.0211
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 | | -0.014951 |
| 4 2 | 1 1 | 7 | | 0.014952 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492654 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492654 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492649 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.004229
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9577 %
Double Excitation Contribution : 61.0423 %
||T1||/||T2|| : 0.7989
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 | | 0.619015 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.211903 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.602032 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.381231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.124832
Printed all double excitations greater than 0.156259
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= 0.556863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436272 11.871572
2 0.557352 15.166316
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= 0.557352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436264 11.871344
2 0.557336 15.165896
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.689507759466053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.4808 %
Double Excitation Contribution : 51.5192 %
||T1||/||T2|| : 0.9701
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 | | 0.689234 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217393 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.542540 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.359511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.139256
Printed all double excitations greater than 0.143554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0448 %
Double Excitation Contribution : 99.9552 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.014961 |
| 4 2 | 1 1 | 7 | | 0.014962 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492646 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492647 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492642 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.004232
Printed all double excitations greater than 0.199955
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438190 11.923748
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438160 11.922950
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.808683840564584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6776 %
Double Excitation Contribution : 50.3224 %
||T1||/||T2|| : 0.9936
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 | | 0.697781 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215499 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.536300 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.353408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.140965
Printed all double excitations greater than 0.141877
*******************************************************************************
--------------------------
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= 0.618128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3870597001 10.5324302105
2 0.4670132776 12.7080777268
3 0.5211652282 14.1816272612
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.859784514639699
@@ 3 2 -108.779830937140233
@@ 3 3 -108.725678986508996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1073 %
Double Excitation Contribution (+/-): 0.1666 % / 5.7260 %
||T1||/||T2|| : 3.9963
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 | | 0.962049 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.162675 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.127265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194018
Printed all double excitations greater than 0.048550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2627 %
Double Excitation Contribution (+/-): 20.0601 % / 77.6772 %
||T1||/||T2|| : 0.1522
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 | | -0.083668 |
| 7 5 | 1 2 | 16 | | -0.113392 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.605364 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.438888 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.592367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.030085
Printed all double excitations greater than 0.197724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0991 %
Double Excitation Contribution (+/-): 32.8953 % / 46.0057 %
||T1||/||T2|| : 0.5171
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 | | 0.454884 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.456868 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.564063 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.476401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.091867
Printed all double excitations greater than 0.177652
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= 0.521165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387588 10.546811
2 0.470286 12.797130
3 0.524802 14.280594
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= 0.524802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387583 10.546680
2 0.470167 12.793888
3 0.524671 14.277021
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= 0.524671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387583 10.546683
2 0.470171 12.794003
3 0.524676 14.277149
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.722168609959695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2980 %
Double Excitation Contribution (+/-): 0.1683 % / 5.5337 %
||T1||/||T2|| : 4.0667
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 | | 0.963031 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.159667 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.123815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194214
Printed all double excitations greater than 0.047758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2218 %
Double Excitation Contribution (+/-): 19.7111 % / 78.0671 %
||T1||/||T2|| : 0.1507
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 | | -0.084315 |
| 7 5 | 1 2 | 16 | | -0.111085 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.604997 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.434992 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.597141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.029811
Printed all double excitations greater than 0.197766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0747 %
Double Excitation Contribution (+/-): 33.3634 % / 46.5618 %
||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 | | 0.443694 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.463712 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.567976 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.475927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.089610
Printed all double excitations greater than 0.178802
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= 0.470171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387848 10.553872
2 0.471912 12.841366
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= 0.471912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387850 10.553932
2 0.471858 12.839909
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.774986241087817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3956 %
Double Excitation Contribution (+/-): 0.1695 % / 5.4349 %
||T1||/||T2|| : 4.1041
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 | | 0.963534 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.158102 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.121986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194315
Printed all double excitations greater than 0.047347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2022 %
Double Excitation Contribution (+/-): 19.5284 % / 78.2694 %
||T1||/||T2|| : 0.1501
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 | | -0.084681 |
| 7 5 | 1 2 | 16 | | -0.109910 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.604858 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.432936 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.599559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.029680
Printed all double excitations greater than 0.197786
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388249 10.564802
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388250 10.564816
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.858594369434513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5324 %
Double Excitation Contribution (+/-): 0.1713 % / 5.2963 %
||T1||/||T2|| : 4.1581
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 | | 0.964238 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.155841 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.119488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194456
Printed all double excitations greater than 0.046766
*******************************************************************************
--------------------------
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= 0.670813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5256912739 14.3047872299
2 0.5711696558 15.5423169529
3 0.5968562768 16.2412854668
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.721152940799584
@@ 4 2 -108.675674558905172
@@ 4 3 -108.649987937876048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3048 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 | -0.493256 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493256 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493256 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1244 %
Double Excitation Contribution : 99.8756 %
||T1||/||T2|| : 0.0353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.012295 |
| 3 2 | 1 1 | 4 | | 0.012295 |
| 4 1 | 1 3 | 3 | | 0.028235 |
| 8 5 | 1 2 | 9 | | -0.008371 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.859322 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.303521 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.303521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.007053
Printed all double excitations greater than 0.199876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0597 %
Double Excitation Contribution : 99.9403 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.013231 |
| 2 3 | 2 1 | 7 | | 0.005556 |
| 3 2 | 1 1 | 4 | | -0.013231 |
| 3 2 | 2 1 | 5 | | 0.005556 |
| 4 1 | 1 3 | 3 | | -0.010034 |
| 8 5 | 1 2 | 9 | | 0.008920 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.299308 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.478801 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.441884 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.478801 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.441884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.004885
Printed all double excitations greater than 0.199940
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.596856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527273 14.347841
2 0.574219 15.625296
3 0.598741 16.292564
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= 0.598741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527234 14.346765
2 0.574144 15.623245
3 0.598694 16.291286
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.648150435127150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3468 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 | -0.493248 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493248 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493248 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1271 %
Double Excitation Contribution : 99.8729 %
||T1||/||T2|| : 0.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.012647 |
| 3 2 | 1 1 | 4 | | 0.012647 |
| 4 1 | 1 3 | 3 | | 0.028326 |
| 8 5 | 1 2 | 9 | | -0.008524 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.858021 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.304516 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.304516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.007130
Printed all double excitations greater than 0.199873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0619 %
Double Excitation Contribution : 99.9381 %
||T1||/||T2|| : 0.0249
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 | | -0.013650 |
| 2 3 | 2 1 | 7 | | 0.005710 |
| 3 2 | 1 1 | 4 | | -0.013650 |
| 3 2 | 2 1 | 5 | | 0.005710 |
| 4 1 | 1 3 | 3 | | -0.009976 |
| 8 5 | 1 2 | 9 | | 0.008802 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.296199 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.481162 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.440872 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.481162 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.440872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.004977
Printed all double excitations greater than 0.199938
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= 0.574144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527745 14.360680
2 0.575116 15.649695
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= 0.575116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527725 14.360133
2 0.575078 15.648659
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.671766553022351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3601 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 | -0.493245 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493245 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493245 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1279 %
Double Excitation Contribution : 99.8721 %
||T1||/||T2|| : 0.0358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.012733 |
| 3 2 | 1 1 | 4 | | 0.012733 |
| 4 1 | 1 3 | 3 | | 0.028358 |
| 8 5 | 1 2 | 9 | | -0.008573 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.857712 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.304685 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.304685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.007151
Printed all double excitations greater than 0.199872
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528690 14.386400
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528671 14.385871
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.718173171961936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3859 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 | -0.493239 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493239 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493239 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 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= 0.647693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4523651134 12.3094809053
2 0.5039037299 13.7119179999
3 0.5512206332 14.9994764335
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.794479101249692
@@ 4 2 -108.742940484770912
@@ 4 3 -108.695623581533937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1418 %
Double Excitation Contribution (+/-): 0.0487 % / 99.8094 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.025610 |
| 3 2 | 1 1 | 4 | | 0.025610 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494695 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487561 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494695 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007532
Printed all double excitations greater than 0.199858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3859 %
Double Excitation Contribution (+/-): 0.1503 % / 99.4639 %
||T1||/||T2|| : 0.0622
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 | | -0.041895 |
| 2 3 | 2 1 | 7 | | 0.013198 |
| 3 2 | 1 1 | 4 | | 0.041895 |
| 3 2 | 2 1 | 5 | | -0.013198 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.473389 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487115 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.473389 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.487115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.012424
Printed all double excitations greater than 0.199614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1286 %
Double Excitation Contribution (+/-): 0.4536 % / 99.4177 %
||T1||/||T2|| : 0.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.022801 |
| 2 3 | 2 1 | 7 | | 0.011106 |
| 3 2 | 1 1 | 4 | | 0.022801 |
| 3 2 | 2 1 | 5 | | -0.011106 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.252207 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.913919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.007174
Printed all double excitations greater than 0.199871
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.551221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454561 12.369243
2 0.506756 13.789526
3 0.554767 15.095989
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= 0.554767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454483 12.367104
2 0.506655 13.786786
3 0.554641 15.092562
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= 0.554641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454486 12.367180
2 0.506659 13.786883
3 0.554646 15.092684
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.692198273304683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1424 %
Double Excitation Contribution (+/-): 0.0487 % / 99.8089 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.025665 |
| 3 2 | 1 1 | 4 | | 0.025665 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494722 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487503 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494722 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007548
Printed all double excitations greater than 0.199858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3955 %
Double Excitation Contribution (+/-): 0.1481 % / 99.4564 %
||T1||/||T2|| : 0.0630
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 | | -0.042399 |
| 2 3 | 2 1 | 7 | | 0.013419 |
| 3 2 | 1 1 | 4 | | 0.042399 |
| 3 2 | 2 1 | 5 | | -0.013419 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.476005 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.486999 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.476005 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.486999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.012578
Printed all double excitations greater than 0.199604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1256 %
Double Excitation Contribution (+/-): 0.4617 % / 99.4127 %
||T1||/||T2|| : 0.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.022542 |
| 2 3 | 2 1 | 7 | | 0.010956 |
| 3 2 | 1 1 | 4 | | 0.022542 |
| 3 2 | 2 1 | 5 | | -0.010956 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.253741 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.916912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.007089
Printed all double excitations greater than 0.199874
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455533 12.395692
2 0.507996 13.823277
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= 0.507996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455505 12.394916
2 0.507960 13.822300
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.738884026143722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1429 %
Double Excitation Contribution (+/-): 0.0487 % / 99.8084 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.025709 |
| 3 2 | 1 1 | 4 | | 0.025709 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494758 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487454 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494758 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007560
Printed all double excitations greater than 0.199857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4001 %
Double Excitation Contribution (+/-): 0.1471 % / 99.4528 %
||T1||/||T2|| : 0.0634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.042636 |
| 2 3 | 2 1 | 7 | | 0.013521 |
| 3 2 | 1 1 | 4 | | 0.042636 |
| 3 2 | 2 1 | 5 | | -0.013521 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.477175 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.486913 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.477175 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.486913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.012651
Printed all double excitations greater than 0.199599
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456618 12.425211
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456595 12.424577
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.790249397558469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1434 %
Double Excitation Contribution (+/-): 0.0487 % / 99.8079 %
||T1||/||T2|| : 0.0379
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 | | 0.025757 |
| 3 2 | 1 1 | 4 | | 0.025757 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494797 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487397 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494797 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.007573
Printed all double excitations greater than 0.199857
*******************************************************************************
--------------------------
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= 0.745973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2812604469 7.6534860830
2 0.4428199094 12.0497426916
3 0.7251578603 19.7325491503
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.965583767823730
@@ 5 2 -108.804024305260910
@@ 5 3 -108.521686354371894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2945 %
Double Excitation Contribution : 3.7055 %
||T1||/||T2|| : 5.0978
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 | | -0.690980 |
| 7 3 | 1 1 | 22 | | 0.690980 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040470 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040470 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.058936 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067601 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058936 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9060 %
Double Excitation Contribution : 3.0940 %
||T1||/||T2|| : 5.5965
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 | | -0.300078 |
| 6 2 | 1 1 | 19 | | 0.641948 |
| 7 3 | 1 1 | 22 | | 0.641948 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.036257 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.036257 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.059938 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038367 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059938 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7127 %
Double Excitation Contribution : 9.2873 %
||T1||/||T2|| : 3.1253
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 | | 0.901805 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072140 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105994 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105994 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.109541 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.071369 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.109541 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.071369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.190486
Printed all double excitations greater than 0.060950
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= 0.725158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281591 7.662479
2 0.443813 12.076766
3 0.725367 19.738231
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= 0.725367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281588 7.662393
2 0.443804 12.076516
3 0.725365 19.738179
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.521479453373033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2969 %
Double Excitation Contribution : 3.7031 %
||T1||/||T2|| : 5.0994
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 | | -0.690981 |
| 7 3 | 1 1 | 22 | | 0.690981 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040464 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040464 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.058880 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067467 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058880 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196262
Printed all double excitations greater than 0.038487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9029 %
Double Excitation Contribution : 3.0971 %
||T1||/||T2|| : 5.5936
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 | | -0.301499 |
| 6 2 | 1 1 | 19 | | 0.641542 |
| 7 3 | 1 1 | 22 | | 0.641542 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.036313 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.036313 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.059916 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038264 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059916 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7479 %
Double Excitation Contribution : 9.2521 %
||T1||/||T2|| : 3.1318
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 | | 0.901692 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072126 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105844 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105844 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.109005 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.071277 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.109005 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.071277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060835
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= 0.443804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285377 7.765494
2 0.454572 12.369537
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= 0.454572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285252 7.762094
2 0.454234 12.360339
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= 0.454234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285256 7.762198
2 0.454244 12.360610
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.792600140611583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3280 %
Double Excitation Contribution : 3.6720 %
||T1||/||T2|| : 5.1218
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 | | -0.691012 |
| 7 3 | 1 1 | 22 | | 0.691012 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040409 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040409 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.058296 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.065801 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058296 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.065801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8720 %
Double Excitation Contribution : 3.1280 %
||T1||/||T2|| : 5.5650
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 | | -0.317110 |
| 5 1 | 2 3 | 14 | | 0.200909 |
| 6 2 | 1 1 | 19 | | 0.636988 |
| 7 3 | 1 1 | 22 | | 0.636988 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.036897 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.036897 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.059594 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.037060 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059594 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.037060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035372
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287081 7.811880
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287064 7.811399
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.959780580114412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3438 %
Double Excitation Contribution : 3.6562 %
||T1||/||T2|| : 5.1333
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 | | -0.691028 |
| 7 3 | 1 1 | 22 | | 0.691028 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040369 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040369 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.057977 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064997 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.057977 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038242
*******************************************************************************
--------------------------
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= 0.615380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1724631233 4.6929603113
2 0.2233314271 6.0771572684
3 0.6077809617 16.5385612642
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.074381091358347
@@ 5 2 -109.023512787619637
@@ 5 3 -108.639063253002348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4740 %
Double Excitation Contribution (+/-): 0.1344 % / 0.3917 %
||T1||/||T2|| : 13.7513
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 | | 0.698355 |
| 7 3 | 1 1 | 22 | | 0.698355 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016222 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4461 %
Double Excitation Contribution (+/-): 0.0863 % / 0.4676 %
||T1||/||T2|| : 13.3992
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 | | -0.700230 |
| 7 3 | 1 1 | 22 | | 0.700230 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014984 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014984 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016645 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4737 %
Double Excitation Contribution (+/-): 0.2632 % / 3.2631 %
||T1||/||T2|| : 5.2305
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 | | 0.953060 |
| 5 1 | 2 3 | 14 | | -0.212167 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050267 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050267 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.095973 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.095973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037557
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= 0.607781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172498 4.693910
2 0.223404 6.079139
3 0.607807 16.539259
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.639037606823891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4740 %
Double Excitation Contribution (+/-): 0.1344 % / 0.3917 %
||T1||/||T2|| : 13.7512
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 | | 0.698355 |
| 7 3 | 1 1 | 22 | | 0.698355 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016223 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4461 %
Double Excitation Contribution (+/-): 0.0863 % / 0.4676 %
||T1||/||T2|| : 13.3987
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 | | -0.700228 |
| 7 3 | 1 1 | 22 | | 0.700228 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014985 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014985 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016645 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4754 %
Double Excitation Contribution (+/-): 0.2630 % / 3.2617 %
||T1||/||T2|| : 5.2318
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 | | 0.953071 |
| 5 1 | 2 3 | 14 | | -0.212162 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050257 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050257 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.095950 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.095950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037548
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= 0.223404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174123 4.738121
2 0.226493 6.163202
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= 0.226493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174113 4.737847
2 0.226474 6.162661
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.020370567244626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4777 %
Double Excitation Contribution (+/-): 0.1339 % / 0.3884 %
||T1||/||T2|| : 13.8012
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 | | 0.698258 |
| 7 3 | 1 1 | 22 | | 0.698258 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016023 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4469 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4678 %
||T1||/||T2|| : 13.4084
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 | | -0.700138 |
| 7 3 | 1 1 | 22 | | 0.700138 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014906 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014906 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016494 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014875
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174299 4.742929
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174299 4.742913
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 -109.072545357235967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4782 %
Double Excitation Contribution (+/-): 0.1337 % / 0.3880 %
||T1||/||T2|| : 13.8077
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 | | 0.698250 |
| 7 3 | 1 1 | 22 | | 0.698250 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016005 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014447
*******************************************************************************
--------------------------
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= 0.777371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713190871 7.3829679234
2 0.6666307678 18.1399459481
3 0.7135249633 19.4160019210
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.975525127570137
@@ 6 2 -108.580213446923551
@@ 6 3 -108.533319251352921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8149 %
Double Excitation Contribution : 7.1851 %
||T1||/||T2|| : 3.5941
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 | | 0.957362 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063579 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169897 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.104045 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192681
Printed all double excitations greater than 0.053610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0575 %
Double Excitation Contribution : 20.9425 %
||T1||/||T2|| : 1.9429
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 | | 0.822275 |
| 6 1 | 1 2 | 4 | | 0.274129 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.352106 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.092358 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.184990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.177829
Printed all double excitations greater than 0.091526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.8091 %
Double Excitation Contribution : 58.1909 %
||T1||/||T2|| : 0.8476
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 | | -0.465177 |
| 6 1 | 1 2 | 4 | | 0.416881 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.517080 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.197319 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.465740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.129320
Printed all double excitations greater than 0.152566
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= 0.713525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271702 7.393400
2 0.667710 18.169313
3 0.715458 19.468611
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= 0.715458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271692 7.393112
2 0.667678 18.168439
3 0.715400 19.467015
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.531444571239120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8545 %
Double Excitation Contribution : 7.1455 %
||T1||/||T2|| : 3.6048
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 | | 0.957568 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063319 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169365 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.103690 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192722
Printed all double excitations greater than 0.053462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8710 %
Double Excitation Contribution : 20.1290 %
||T1||/||T2|| : 1.9920
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 | | 0.828475 |
| 6 1 | 1 2 | 4 | | 0.269949 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.344060 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.093374 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.179073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.178741
Printed all double excitations greater than 0.089731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3462 %
Double Excitation Contribution : 58.6538 %
||T1||/||T2|| : 0.8396
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 | | -0.454254 |
| 6 1 | 1 2 | 4 | | 0.423308 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.520623 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.197434 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.467108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.128602
Printed all double excitations greater than 0.153172
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= 0.667678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271966 7.400576
2 0.668429 18.188873
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= 0.668429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271962 7.400467
2 0.668418 18.188574
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.578426396621680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8821 %
Double Excitation Contribution : 7.1179 %
||T1||/||T2|| : 3.6124
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 | | 0.957711 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063144 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.168994 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.103431 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192751
Printed all double excitations greater than 0.053359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4309 %
Double Excitation Contribution : 19.5691 %
||T1||/||T2|| : 2.0273
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 | | 0.832772 |
| 6 1 | 1 2 | 4 | | 0.266879 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.338396 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.094052 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.174894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.179367
Printed all double excitations greater than 0.088474
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273923 7.453834
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273916 7.453623
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.972928590276922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0783 %
Double Excitation Contribution : 6.9217 %
||T1||/||T2|| : 3.6670
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 | | 0.958724 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061905 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.166342 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.101560 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.192954
Printed all double excitations greater than 0.052618
*******************************************************************************
--------------------------
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= 0.745137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2237638669 6.0889245537
2 0.6225002395 16.9390931882
3 0.6588716976 17.9288109094
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.023080347830245
@@ 6 2 -108.624343975185525
@@ 6 3 -108.587972517063534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5523 %
Double Excitation Contribution (+/-): 0.2616 % / 1.1861 %
||T1||/||T2|| : 8.2508
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 | | 0.985754 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034681 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061597 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030958 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2006 %
Double Excitation Contribution (+/-): 0.2629 % / 2.5364 %
||T1||/||T2|| : 5.8926
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 | | 0.942139 |
| 5 2 | 2 1 | 11 | | -0.221311 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.113041 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.066585 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.037732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7827 %
Double Excitation Contribution (+/-): 14.4557 % / 65.7616 %
||T1||/||T2|| : 0.4966
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 | | -0.246458 |
| 6 1 | 1 2 | 4 | | 0.340786 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.494686 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.370772 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.601905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.088956
Printed all double excitations greater than 0.179128
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= 0.658872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224297 6.103445
2 0.623493 16.966111
3 0.662010 18.014220
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= 0.662010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224284 6.103069
2 0.623464 16.965327
3 0.661902 18.011277
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= 0.661902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224284 6.103082
2 0.623465 16.965353
3 0.661906 18.011375
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.584938359378128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5596 %
Double Excitation Contribution (+/-): 0.2601 % / 1.1803 %
||T1||/||T2|| : 8.2720
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 | | 0.985774 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034692 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061374 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030850 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3521 %
Double Excitation Contribution (+/-): 0.2442 % / 2.4037 %
||T1||/||T2|| : 6.0635
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 | | 0.942563 |
| 5 2 | 2 1 | 11 | | -0.221768 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.108449 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.065999 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.035348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0795 %
Double Excitation Contribution (+/-): 14.4185 % / 66.5020 %
||T1||/||T2|| : 0.4856
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 | | -0.087614 |
| 5 2 | 1 1 | 10 | | -0.225886 |
| 6 1 | 1 2 | 4 | | 0.345411 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.497280 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.370230 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.606193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.087360
Printed all double excitations greater than 0.179912
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= 0.623465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224504 6.109065
2 0.623875 16.976496
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= 0.623875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224502 6.109017
2 0.623871 16.976406
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.622972751150797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5625 %
Double Excitation Contribution (+/-): 0.2595 % / 1.1780 %
||T1||/||T2|| : 8.2804
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 | | 0.985781 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034699 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061283 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030799 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4113 %
Double Excitation Contribution (+/-): 0.2363 % / 2.3524 %
||T1||/||T2|| : 6.1343
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 | | 0.942733 |
| 5 2 | 2 1 | 11 | | -0.221917 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.106606 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.065782 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032179
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226462 6.162356
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226457 6.162199
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.020387561152830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5916 %
Double Excitation Contribution (+/-): 0.2539 % / 1.1545 %
||T1||/||T2|| : 8.3667
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 | | 0.985865 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034668 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.060348 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030344 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023735
*******************************************************************************
--------------------------
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= 0.777371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713190871 7.3829679234
2 0.6666307678 18.1399459481
3 0.7135249633 19.4160019210
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.975525127570137
@@ 7 2 -108.580213446923551
@@ 7 3 -108.533319251352921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8149 %
Double Excitation Contribution : 7.1851 %
||T1||/||T2|| : 3.5941
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 | | 0.957362 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063579 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169897 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.104045 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192681
Printed all double excitations greater than 0.053610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0575 %
Double Excitation Contribution : 20.9425 %
||T1||/||T2|| : 1.9429
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 | | 0.822275 |
| 7 1 | 1 2 | 4 | | 0.274129 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.352106 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.184990 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.092358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.177829
Printed all double excitations greater than 0.091526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.8091 %
Double Excitation Contribution : 58.1909 %
||T1||/||T2|| : 0.8476
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 | | -0.465177 |
| 7 1 | 1 2 | 4 | | 0.416881 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.517080 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.197319 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.465740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.129320
Printed all double excitations greater than 0.152566
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= 0.713525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271702 7.393400
2 0.667710 18.169313
3 0.715458 19.468611
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= 0.715458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271692 7.393112
2 0.667678 18.168439
3 0.715400 19.467015
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.531444571239120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8545 %
Double Excitation Contribution : 7.1455 %
||T1||/||T2|| : 3.6048
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 | | 0.957568 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063319 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169365 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.103690 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192722
Printed all double excitations greater than 0.053462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8710 %
Double Excitation Contribution : 20.1290 %
||T1||/||T2|| : 1.9920
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 | | 0.828475 |
| 7 1 | 1 2 | 4 | | 0.269949 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.344060 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.179073 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.093374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.178741
Printed all double excitations greater than 0.089731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3462 %
Double Excitation Contribution : 58.6538 %
||T1||/||T2|| : 0.8396
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 | | -0.454254 |
| 7 1 | 1 2 | 4 | | 0.423308 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.520623 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.197434 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.467108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.128602
Printed all double excitations greater than 0.153172
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= 0.667678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271966 7.400576
2 0.668429 18.188873
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= 0.668429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271962 7.400467
2 0.668418 18.188574
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.578426396621680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8821 %
Double Excitation Contribution : 7.1179 %
||T1||/||T2|| : 3.6124
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 | | 0.957711 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063144 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.168994 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.103431 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192751
Printed all double excitations greater than 0.053359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4309 %
Double Excitation Contribution : 19.5691 %
||T1||/||T2|| : 2.0273
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 | | 0.832772 |
| 7 1 | 1 2 | 4 | | 0.266879 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.338396 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.174894 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.094052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.179367
Printed all double excitations greater than 0.088474
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273923 7.453834
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273916 7.453623
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.972928590276922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0783 %
Double Excitation Contribution : 6.9217 %
||T1||/||T2|| : 3.6670
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 | | 0.958724 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061905 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.166342 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.101560 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.192954
Printed all double excitations greater than 0.052618
*******************************************************************************
--------------------------
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= 0.745137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2237638669 6.0889245537
2 0.6225002395 16.9390931882
3 0.6588716976 17.9288109094
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.023080347830245
@@ 7 2 -108.624343975185525
@@ 7 3 -108.587972517063534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5523 %
Double Excitation Contribution (+/-): 0.2616 % / 1.1861 %
||T1||/||T2|| : 8.2508
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 | | 0.985754 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034681 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030958 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061597 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2006 %
Double Excitation Contribution (+/-): 0.2629 % / 2.5364 %
||T1||/||T2|| : 5.8926
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 | | 0.942139 |
| 5 3 | 2 1 | 12 | | -0.221311 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.113041 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.037732 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.066585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7827 %
Double Excitation Contribution (+/-): 14.4557 % / 65.7616 %
||T1||/||T2|| : 0.4966
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 | | -0.246458 |
| 7 1 | 1 2 | 4 | | 0.340786 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.494686 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.370772 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.601905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.088956
Printed all double excitations greater than 0.179128
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= 0.658872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224297 6.103445
2 0.623493 16.966111
3 0.662010 18.014220
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= 0.662010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224284 6.103069
2 0.623464 16.965327
3 0.661902 18.011277
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= 0.661902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224284 6.103082
2 0.623465 16.965353
3 0.661906 18.011375
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.584938359378128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5596 %
Double Excitation Contribution (+/-): 0.2601 % / 1.1803 %
||T1||/||T2|| : 8.2720
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 | | 0.985774 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034692 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030850 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061374 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3521 %
Double Excitation Contribution (+/-): 0.2442 % / 2.4037 %
||T1||/||T2|| : 6.0635
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 | | 0.942563 |
| 5 3 | 2 1 | 12 | | -0.221768 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.108449 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.035348 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.065999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0795 %
Double Excitation Contribution (+/-): 14.4185 % / 66.5020 %
||T1||/||T2|| : 0.4856
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 | | -0.087614 |
| 5 3 | 1 1 | 11 | | -0.225886 |
| 7 1 | 1 2 | 4 | | 0.345411 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.497280 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.370230 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.606193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.087360
Printed all double excitations greater than 0.179912
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= 0.623465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224504 6.109065
2 0.623875 16.976496
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= 0.623875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224502 6.109017
2 0.623871 16.976406
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.622972751150797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5625 %
Double Excitation Contribution (+/-): 0.2595 % / 1.1780 %
||T1||/||T2|| : 8.2804
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 | | 0.985781 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034699 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030799 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061283 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4113 %
Double Excitation Contribution (+/-): 0.2363 % / 2.3524 %
||T1||/||T2|| : 6.1343
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 | | 0.942733 |
| 5 3 | 2 1 | 12 | | -0.221917 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.106606 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034290 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.065782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197394
Printed all double excitations greater than 0.032179
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226462 6.162356
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226457 6.162199
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.020387561152830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5916 %
Double Excitation Contribution (+/-): 0.2539 % / 1.1545 %
||T1||/||T2|| : 8.3667
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 | | 0.985865 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034668 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030344 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.060348 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023735
*******************************************************************************
--------------------------
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= 0.964842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2603695920 7.0850170036
2 0.2771975522 7.5429290961
3 0.8458020300 23.0154440041
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.986474622733738
@@ 8 2 -108.969646662457521
@@ 8 3 -108.401042184692116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9580 %
Double Excitation Contribution : 2.0420 %
||T1||/||T2|| : 6.9261
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 | | -0.696401 |
| 7 2 | 1 1 | 4 | | 0.696401 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006982 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006982 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009933 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009933 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006258 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006258 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014363 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009225 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014363 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009225 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012504 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006917 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022273 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012845 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020837 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018107 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014466 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016479 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015609 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012504 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006917 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020837 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018107 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022273 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012845 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014466 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015609 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016479 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007472 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007472 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006891 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006891 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022262 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006953 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022262 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009498 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006023 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007236 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011872 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005842 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008876 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012759 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011872 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006027 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013482 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006782 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006610 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013482 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023651 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007701 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006610 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023651 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006782 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006074 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009303 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006953 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022262 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022262 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009498 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006023 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007236 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005842 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008876 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012759 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011872 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011872 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006782 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006027 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013482 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006610 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013482 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007701 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023651 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006782 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006610 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023651 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006074 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009303 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012504 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006785 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009402 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014466 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007278 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015427 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006917 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010645 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008734 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019989 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009621 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006821 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007623 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014664 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007127 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020860 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006216 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006917 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006785 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009402 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012504 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014664 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007278 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010645 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008734 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020860 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009621 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006821 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007623 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006216 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007127 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014466 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019989 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.005716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2617 %
Double Excitation Contribution : 3.7383 %
||T1||/||T2|| : 5.0744
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 | | 0.690948 |
| 7 2 | 1 1 | 4 | | 0.690948 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.059514 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.069484 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.059514 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.069484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0592 %
Double Excitation Contribution : 99.9408 %
||T1||/||T2|| : 0.0243
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 | | -0.015983 |
| 6 3 | 2 1 | 8 | | 0.006236 |
| 7 2 | 1 1 | 4 | | 0.015983 |
| 7 2 | 2 1 | 5 | | -0.006237 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684266 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.004865
Printed all double excitations greater than 0.199941
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.845802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262644 7.146896
2 0.279553 7.607035
3 0.851381 23.167257
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= 0.851381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262549 7.144328
2 0.279452 7.604278
3 0.851133 23.160507
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= 0.851133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262553 7.144442
2 0.279456 7.604397
3 0.851144 23.160809
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.395700135505649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution : 2.0563 %
||T1||/||T2|| : 6.9016
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 | | -0.696300 |
| 7 2 | 1 1 | 4 | | 0.696300 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006991 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006991 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009974 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009974 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006293 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006293 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014393 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009254 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014393 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009254 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012498 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006914 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022692 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013131 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021178 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018353 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014458 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016491 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015605 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012498 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006914 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021178 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018353 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022692 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013131 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014458 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015605 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016491 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007497 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007497 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006909 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006909 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022257 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007000 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022257 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009484 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005997 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007239 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011877 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005843 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008876 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012761 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011877 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006073 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013499 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006786 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006600 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013499 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023648 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007704 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006600 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023648 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006786 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006092 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009309 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007000 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022257 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022257 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009484 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005997 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007239 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005843 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008876 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012761 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011877 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011877 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006786 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006073 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013499 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006600 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013499 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007704 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023648 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006786 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006600 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023648 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006092 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009309 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012498 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.007284 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009699 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014458 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007217 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015406 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006914 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010428 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008735 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019958 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009612 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006827 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007616 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.005770 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014921 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007039 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020843 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006205 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006914 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.007284 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009699 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.005770 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012498 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014921 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007217 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010428 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008735 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020843 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009612 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006827 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007616 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006205 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007039 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014458 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019958 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.005736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2798 %
Double Excitation Contribution : 3.7202 %
||T1||/||T2|| : 5.0872
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 | | 0.690965 |
| 7 2 | 1 1 | 4 | | 0.690965 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.059199 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.068438 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.059199 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.068438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0586 %
Double Excitation Contribution : 99.9414 %
||T1||/||T2|| : 0.0242
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 | | -0.015884 |
| 6 3 | 2 1 | 8 | | 0.006265 |
| 7 2 | 1 1 | 4 | | 0.015884 |
| 7 2 | 2 1 | 5 | | -0.006265 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684305 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.004842
Printed all double excitations greater than 0.199941
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269879 7.343773
2 0.287139 7.813458
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= 0.287139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269809 7.341869
2 0.287062 7.811368
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.959781716726567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9037 %
Double Excitation Contribution : 2.0963 %
||T1||/||T2|| : 6.8340
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 | | -0.695990 |
| 7 2 | 1 1 | 4 | | 0.695990 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007026 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007026 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010122 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010122 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006394 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006394 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014493 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009349 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014493 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009349 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012466 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006897 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023882 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013936 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022135 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019037 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014415 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016498 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015567 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012466 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006897 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022135 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019037 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023882 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013936 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014415 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015567 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016498 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007585 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007585 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006972 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006972 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022226 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007139 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022226 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009391 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005897 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007250 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011887 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005848 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008872 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012765 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011887 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006222 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013538 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006796 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006568 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013538 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023616 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007710 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006568 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023616 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006796 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006140 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009320 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007139 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022226 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022226 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009391 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005897 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007250 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005848 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008872 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012765 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011887 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011887 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006796 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006222 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013538 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006568 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013538 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007710 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023616 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006796 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006568 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023616 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006140 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009320 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012466 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008793 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010563 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014415 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007001 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015327 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006897 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009692 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008734 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019815 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009576 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006854 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007592 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007045 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015664 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006740 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020745 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006170 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006897 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008793 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010563 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007045 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012466 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015664 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007001 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009692 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008734 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020745 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009576 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006854 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007592 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006170 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006740 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014415 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019815 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
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 : 7.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3438 %
Double Excitation Contribution : 3.6562 %
||T1||/||T2|| : 5.1333
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 | | 0.691028 |
| 7 2 | 1 1 | 4 | | 0.691028 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.057987 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.064991 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.057987 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.064991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038242
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269969 7.346223
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269967 7.346184
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.976876922706467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9035 %
Double Excitation Contribution : 2.0965 %
||T1||/||T2|| : 6.8336
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 | | -0.695987 |
| 7 2 | 1 1 | 4 | | 0.695987 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007027 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007027 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010125 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010125 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006395 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006395 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014494 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009351 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014494 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009351 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012465 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006897 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023893 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013944 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022143 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019045 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014414 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016495 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015565 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012465 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006897 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022143 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019045 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023893 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013944 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014414 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015565 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016495 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007587 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007587 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006974 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006974 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022226 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007138 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022226 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009389 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005895 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007249 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011887 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005847 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008872 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012765 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011887 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006223 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013538 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006796 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006567 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013538 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023616 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007712 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006567 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023616 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006796 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006137 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009321 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007138 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022226 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022226 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009389 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005895 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007249 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005847 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008872 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012765 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011887 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011887 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006796 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006223 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013538 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006567 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013538 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007712 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023616 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006796 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006567 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023616 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006137 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009321 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012465 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008805 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010573 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014414 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007002 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015325 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006897 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009678 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008734 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019809 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009576 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006855 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007593 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007056 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015673 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006738 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020740 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006169 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006897 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008805 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010573 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007056 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012465 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015673 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007002 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009678 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008734 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020740 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009576 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006855 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007593 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006169 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006738 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014414 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019809 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.005792
*******************************************************************************
--------------------------
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= 0.781476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2215340687 6.0282486600
2 0.2511172821 6.8332488437
3 0.6915716541 18.8186219879
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.025310145961043
@@ 8 2 -108.995726932648040
@@ 8 3 -108.555272560617652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4460 %
Double Excitation Contribution (+/-): 0.0869 % / 0.4671 %
||T1||/||T2|| : 13.3976
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 | | 0.700281 |
| 7 2 | 1 1 | 4 | | 0.700281 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016725 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9304 %
Double Excitation Contribution (+/-): 0.1091 % / 0.9606 %
||T1||/||T2|| : 9.6171
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 | | 0.699599 |
| 7 2 | 1 1 | 4 | | -0.699599 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.030054 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.035083 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.030054 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.035083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0818 %
Double Excitation Contribution (+/-): 0.3807 % / 98.5375 %
||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 | | 0.046796 |
| 8 1 | 1 3 | 3 | | -0.092075 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692421 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.020802
Printed all double excitations greater than 0.198915
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= 0.691572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222550 6.055907
2 0.252368 6.867291
3 0.694369 18.894753
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= 0.694369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222521 6.055117
2 0.252335 6.866381
3 0.694286 18.892494
Converged root to diff. 0.000083 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.552557798776547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4460 %
Double Excitation Contribution (+/-): 0.0866 % / 0.4674 %
||T1||/||T2|| : 13.3977
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 | | 0.700252 |
| 7 2 | 1 1 | 4 | | 0.700252 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016683 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9370 %
Double Excitation Contribution (+/-): 0.1088 % / 0.9542 %
||T1||/||T2|| : 9.6476
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 | | 0.699594 |
| 7 2 | 1 1 | 4 | | -0.699594 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.029916 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034699 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.029916 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0897 %
Double Excitation Contribution (+/-): 0.3787 % / 98.5316 %
||T1||/||T2|| : 0.1050
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 | | 0.047053 |
| 8 1 | 1 3 | 3 | | -0.092383 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692381 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.020878
Printed all double excitations greater than 0.198907
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= 0.252335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226298 6.157893
2 0.257018 6.993823
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= 0.257018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226268 6.157052
2 0.256982 6.992846
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.989861837821607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4468 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4678 %
||T1||/||T2|| : 13.4075
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 | | 0.700144 |
| 7 2 | 1 1 | 4 | | 0.700144 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016504 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9632 %
Double Excitation Contribution (+/-): 0.1073 % / 0.9295 %
||T1||/||T2|| : 9.7699
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 | | 0.699580 |
| 7 2 | 1 1 | 4 | | -0.699580 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.029416 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033228 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.029416 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020365
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226473 6.162636
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226471 6.162600
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.020372827850935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4468 %
Double Excitation Contribution (+/-): 0.0854 % / 0.4678 %
||T1||/||T2|| : 13.4082
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 | | 0.700139 |
| 7 2 | 1 1 | 4 | | 0.700139 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016495 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014875
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8677295498
Total MP2 energy: -109.2439774327
Total CC2 energy: -109.2555495032
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8544287 | 23.25019 | 187525.418 | 91.47 |
| ^1Ag | 2 | 1.0134679 | 27.57786 | 222430.490 | 87.59 |
| ^1Ag | 3 | 1.0312355 | 28.06134 | 226330.021 | 88.92 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8037021 | 21.86985 | 176392.216 | 97.55 |
| ^3Ag | 2 | 0.9507892 | 25.87229 | 208674.115 | 98.12 |
| ^3Ag | 3 | 1.0129095 | 27.56267 | 222307.934 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4977788 | 13.54525 | 109249.822 | 89.47 |
| ^1B3u | 2 | 1.0074676 | 27.41459 | 221113.582 | 90.88 |
| ^1B3u | 3 | 1.0576641 | 28.78051 | 232130.445 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4023982 | 10.94981 | 88316.186 | 97.85 |
| ^3B3u | 2 | 0.9835529 | 26.76383 | 215864.898 | 97.03 |
| ^3B3u | 3 | 1.0185124 | 27.71513 | 223537.623 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4977787 | 13.54525 | 109249.804 | 89.47 |
| ^1B2u | 2 | 1.0074675 | 27.41459 | 221113.562 | 90.88 |
| ^1B2u | 3 | 1.0576642 | 28.78051 | 232130.450 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4023983 | 10.94981 | 88316.210 | 97.85 |
| ^3B2u | 2 | 0.9835531 | 26.76384 | 215864.944 | 97.03 |
| ^3B2u | 3 | 1.0185130 | 27.71515 | 223537.757 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0312354 | 28.06134 | 226330.013 | 83.48 |
| ^1B1g | 2 | 1.0370404 | 28.21930 | 227604.059 | 84.97 |
| ^1B1g | 3 | 1.2772084 | 34.75461 | 280314.838 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0195585 | 27.74360 | 223767.219 | 96.42 |
| ^3B1g | 2 | 1.0363902 | 28.20161 | 227461.350 | 95.39 |
| ^3B1g | 3 | 1.2772087 | 34.75462 | 280314.904 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3214176 | 8.74622 | 70543.016 | 97.91 |
| ^1B1u | 2 | 0.5014099 | 13.64406 | 110046.755 | 97.55 |
| ^1B1u | 3 | 0.7347289 | 19.99299 | 161254.351 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2088279 | 5.68250 | 45832.428 | 99.55 |
| ^3B1u | 2 | 0.2549352 | 6.93714 | 55951.811 | 99.52 |
| ^3B1u | 3 | 0.6264037 | 17.04531 | 137479.716 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2826108 | 7.69023 | 62025.891 | 95.03 |
| ^1B2g | 2 | 0.7194518 | 19.57728 | 157901.417 | 97.71 |
| ^1B2g | 3 | 0.9259709 | 25.19695 | 203227.129 | 86.77 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2383440 | 6.48567 | 52310.458 | 98.71 |
| ^3B2g | 2 | 0.6644373 | 18.08026 | 145827.124 | 99.44 |
| ^3B2g | 3 | 0.8968773 | 24.40527 | 196841.807 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2826108 | 7.69023 | 62025.891 | 95.03 |
| ^1B3g | 2 | 0.7194518 | 19.57728 | 157901.417 | 97.71 |
| ^1B3g | 3 | 0.9259709 | 25.19695 | 203227.129 | 86.77 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2383440 | 6.48567 | 52310.458 | 98.71 |
| ^3B3g | 2 | 0.6644373 | 18.08026 | 145827.124 | 99.44 |
| ^3B3g | 3 | 0.8968773 | 24.40527 | 196841.807 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2969479 | 8.08036 | 65172.529 | 98.36 |
| ^1Au | 2 | 0.3214172 | 8.74621 | 70542.927 | 97.91 |
| ^1Au | 3 | 1.1751633 | 31.97782 | 257918.527 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2549350 | 6.93713 | 55951.764 | 99.52 |
| ^3Au | 2 | 0.2927069 | 7.96496 | 64241.734 | 99.35 |
| ^3Au | 3 | 1.1644593 | 31.68655 | 255569.264 | 98.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4011208222
2 ^1Ag -108.2420816106
3 ^1Ag -108.2243140382
1 ^3Ag -108.4518474255
2 ^3Ag -108.3047602695
3 ^3Ag -108.2426400181
1 ^1B3u -108.7577706823
2 ^1B3u -108.2480818860
3 ^1B3u -108.1978853617
1 ^3B3u -108.8531513488
2 ^3B3u -108.2719966486
3 ^3B3u -108.2370371434
1 ^1B2u -108.7577707653
2 ^1B2u -108.2480819763
3 ^1B2u -108.1978853405
1 ^3B2u -108.8531512364
2 ^3B2u -108.2719964419
3 ^3B2u -108.2370365324
1 ^1B1g -108.2243140778
2 ^1B1g -108.2185090973
3 ^1B1g -107.9783411131
1 ^3B1g -108.2359910269
2 ^3B1g -108.2191593242
3 ^3B1g -107.9783408134
1 ^1B1u -108.9341318690
2 ^1B1u -108.7541395886
3 ^1B1u -108.5208206116
1 ^3B1u -109.0467215936
2 ^3B1u -109.0006142911
3 ^3B1u -108.6291458222
1 ^1B2g -108.9729387473
2 ^1B2g -108.5360977051
3 ^1B2g -108.3295785623
1 ^3B2g -109.0172055153
2 ^3B2g -108.5911122311
3 ^3B2g -108.3586722293
1 ^1B3g -108.9729387473
2 ^1B3g -108.5360977051
3 ^1B3g -108.3295785623
1 ^3B3g -109.0172055153
2 ^3B3g -108.5911122311
3 ^3B3g -108.3586722293
1 ^1Au -108.9586016113
2 ^1Au -108.9341322761
3 ^1Au -108.0803862175
1 ^3Au -109.0006145059
2 ^3Au -108.9628426242
3 ^3Au -108.0910902441
Total SCF energy: -108.8677295498
Total RSTAR energy: -109.2555495032
Total CCSD energy: -109.2266646808
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5172518 | 14.07514 | 113523.647 | 0.62 |
| ^1Ag | 2 | 0.5854453 | 15.93078 | 128490.391 | 0.00 |
| ^1Ag | 3 | 0.6656247 | 18.11257 | 146087.732 | 0.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7192078 | 19.57064 | 157847.864 | 10.83 |
| ^3Ag | 2 | 0.7949909 | 21.63280 | 174480.340 | 95.30 |
| ^3Ag | 3 | 0.9466896 | 25.76073 | 207774.348 | 94.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4652349 | 12.65969 | 102107.259 | 70.54 |
| ^1B3u | 2 | 0.6450119 | 17.55167 | 141563.738 | 21.23 |
| ^1B3u | 3 | 0.6961540 | 18.94331 | 152788.143 | 3.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3930353 | 10.69503 | 86261.266 | 96.98 |
| ^3B3u | 2 | 0.5543950 | 15.08585 | 121675.631 | 1.69 |
| ^3B3u | 3 | 0.6181279 | 16.82012 | 135663.399 | 7.30 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4652349 | 12.65969 | 102107.259 | 70.54 |
| ^1B2u | 2 | 0.6450119 | 17.55167 | 141563.738 | 21.23 |
| ^1B2u | 3 | 0.6961540 | 18.94331 | 152788.143 | 3.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3930352 | 10.69503 | 86261.265 | 96.98 |
| ^3B2u | 2 | 0.5543950 | 15.08585 | 121675.629 | 1.69 |
| ^3B2u | 3 | 0.6181279 | 16.82012 | 135663.402 | 7.30 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5854448 | 15.93076 | 128490.277 | 0.00 |
| ^1B1g | 2 | 0.6656245 | 18.11256 | 146087.688 | 0.15 |
| ^1B1g | 3 | 0.6708130 | 18.25375 | 147226.441 | 0.99 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5167155 | 14.06054 | 113405.934 | 0.17 |
| ^3B1g | 2 | 0.5758251 | 15.66900 | 126378.999 | 0.63 |
| ^3B1g | 3 | 0.6476933 | 17.62463 | 142152.251 | 0.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2970694 | 8.08367 | 65199.205 | 96.45 |
| ^1B1u | 2 | 0.5003819 | 13.61608 | 109821.136 | 96.85 |
| ^1B1u | 3 | 0.7459730 | 20.29896 | 163722.154 | 93.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1736215 | 4.72448 | 38105.510 | 99.50 |
| ^3B1u | 2 | 0.2302351 | 6.26502 | 50530.771 | 99.45 |
| ^3B1u | 3 | 0.6153798 | 16.74534 | 135060.255 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2776444 | 7.55509 | 60935.893 | 94.18 |
| ^1B2g | 2 | 0.6884349 | 18.73327 | 151093.995 | 92.50 |
| ^1B2g | 3 | 0.7773712 | 21.15335 | 170613.245 | 44.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2292655 | 6.23863 | 50317.952 | 98.77 |
| ^3B2g | 2 | 0.6366932 | 17.32530 | 139738.006 | 98.74 |
| ^3B2g | 3 | 0.7451366 | 20.27620 | 163538.574 | 31.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2776444 | 7.55509 | 60935.893 | 94.18 |
| ^1B3g | 2 | 0.6884349 | 18.73327 | 151093.995 | 92.50 |
| ^1B3g | 3 | 0.7773712 | 21.15335 | 170613.245 | 44.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2292655 | 6.23863 | 50317.952 | 98.77 |
| ^3B3g | 2 | 0.6366932 | 17.32530 | 139738.006 | 98.74 |
| ^3B3g | 3 | 0.7451366 | 20.27620 | 163538.574 | 31.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2780910 | 7.56724 | 61033.929 | 97.76 |
| ^1Au | 2 | 0.2970692 | 8.08366 | 65199.159 | 96.45 |
| ^1Au | 3 | 0.9648419 | 26.25468 | 211758.326 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2302356 | 6.26503 | 50530.879 | 99.45 |
| ^3Au | 2 | 0.2654912 | 7.22438 | 58268.585 | 99.06 |
| ^3Au | 3 | 0.7814758 | 21.26504 | 171514.119 | 1.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7094128806
2 ^1Ag -108.6412193794
3 ^1Ag -108.5610399910
1 ^3Ag -108.5074568851
2 ^3Ag -108.4316737500
3 ^3Ag -108.2799750835
1 ^1B3u -108.7614297720
2 ^1B3u -108.5816528251
3 ^1B3u -108.5305106704
1 ^3B3u -108.8336294305
2 ^3B3u -108.6722697071
3 ^3B3u -108.6085367497
1 ^1B2u -108.7614297720
2 ^1B2u -108.5816528254
3 ^1B2u -108.5305106706
1 ^3B2u -108.8336294327
2 ^3B2u -108.6722697181
3 ^3B2u -108.6085367355
1 ^1B1g -108.6412198980
2 ^1B1g -108.5610401935
3 ^1B1g -108.5558516515
1 ^3B1g -108.7099492224
2 ^3B1g -108.6508395866
3 ^3B1g -108.5789713640
1 ^1B1u -108.9295952423
2 ^1B1u -108.7262827611
3 ^1B1u -108.4806916498
1 ^3B1u -109.0530432016
2 ^3B1u -108.9964295472
3 ^3B1u -108.6112848740
1 ^1B2g -108.9490203188
2 ^1B2g -108.5382297797
3 ^1B2g -108.4492935294
1 ^3B2g -108.9973992198
2 ^3B2g -108.5899714698
3 ^3B2g -108.4815281048
1 ^1B3g -108.9490203188
2 ^1B3g -108.5382297797
3 ^1B3g -108.4492935294
1 ^3B3g -108.9973992198
2 ^3B3g -108.5899714698
3 ^3B3g -108.4815281048
1 ^1Au -108.9485736368
2 ^1Au -108.9295954514
3 ^1Au -108.2618227454
1 ^3Au -108.9964290521
2 ^3Au -108.9611734686
3 ^3Au -108.4451888489
Total SCF energy: -108.8677295498
Total RSTAR energy: -109.2266646808
Total CC3 energy: -109.2468442147
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4538567 | 12.35007 | 99610.029 | 0.45 |
| ^1Ag | 2 | 0.5286705 | 14.38586 | 116029.771 | 0.00 |
| ^1Ag | 3 | 0.5750787 | 15.64869 | 126215.175 | 0.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4565938 | 12.42455 | 100210.754 | 0.14 |
| ^3Ag | 2 | 0.6369923 | 17.33344 | 139803.650 | 3.72 |
| ^3Ag | 3 | 0.6401075 | 17.41821 | 140487.357 | 4.78 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4381604 | 11.92295 | 96165.087 | 49.68 |
| ^1B3u | 2 | 0.5723281 | 15.57384 | 125611.490 | 38.96 |
| ^1B3u | 3 | 0.6118950 | 16.65051 | 134295.437 | 7.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3882498 | 10.56482 | 85210.991 | 94.53 |
| ^3B3u | 2 | 0.4718580 | 12.83991 | 103560.854 | 2.20 |
| ^3B3u | 3 | 0.5246756 | 14.27715 | 115152.983 | 20.07 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4381604 | 11.92295 | 96165.086 | 49.68 |
| ^1B2u | 2 | 0.5573365 | 15.16590 | 122321.212 | 0.04 |
| ^1B2u | 3 | 0.5723276 | 15.57383 | 125611.388 | 38.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3882498 | 10.56482 | 85210.991 | 94.53 |
| ^3B2u | 2 | 0.4718580 | 12.83991 | 103560.854 | 2.20 |
| ^3B2u | 3 | 0.5246756 | 14.27715 | 115152.984 | 20.07 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5286710 | 14.38587 | 116029.881 | 0.00 |
| ^1B1g | 2 | 0.5750777 | 15.64866 | 126214.957 | 0.13 |
| ^1B1g | 3 | 0.5986938 | 16.29129 | 131398.095 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4565948 | 12.42458 | 100210.978 | 0.14 |
| ^3B1g | 2 | 0.5079602 | 13.82230 | 111484.374 | 0.40 |
| ^3B1g | 3 | 0.5546459 | 15.09268 | 121730.712 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2870636 | 7.81140 | 63003.185 | 96.34 |
| ^1B1u | 2 | 0.4542441 | 12.36061 | 99695.050 | 96.87 |
| ^1B1u | 3 | 0.7253648 | 19.73818 | 159199.162 | 90.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1742989 | 4.74291 | 38254.177 | 99.48 |
| ^3B1u | 2 | 0.2264736 | 6.16266 | 49705.220 | 99.45 |
| ^3B1u | 3 | 0.6078066 | 16.53926 | 133398.130 | 96.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2739156 | 7.45362 | 60117.530 | 93.08 |
| ^1B2g | 2 | 0.6684178 | 18.18857 | 146700.753 | 80.43 |
| ^1B2g | 3 | 0.7153996 | 19.46701 | 157012.072 | 41.35 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2264567 | 6.16220 | 49701.490 | 98.59 |
| ^3B2g | 2 | 0.6238715 | 16.97641 | 136923.958 | 97.41 |
| ^3B2g | 3 | 0.6619059 | 18.01137 | 145271.542 | 19.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2739156 | 7.45362 | 60117.530 | 93.08 |
| ^1B3g | 2 | 0.6684178 | 18.18857 | 146700.753 | 80.43 |
| ^1B3g | 3 | 0.7153996 | 19.46701 | 157012.072 | 41.35 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2264567 | 6.16220 | 49701.490 | 98.59 |
| ^3B3g | 2 | 0.6238715 | 16.97641 | 136923.958 | 97.41 |
| ^3B3g | 3 | 0.6619059 | 18.01137 | 145271.542 | 19.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2699673 | 7.34618 | 59250.971 | 97.90 |
| ^1Au | 2 | 0.2870625 | 7.81137 | 63002.935 | 96.34 |
| ^1Au | 3 | 0.8511441 | 23.16081 | 186804.531 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2264714 | 6.16260 | 49704.724 | 99.45 |
| ^3Au | 2 | 0.2569824 | 6.99285 | 56401.112 | 98.96 |
| ^3Au | 3 | 0.6942864 | 18.89249 | 152378.254 | 1.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7929875236
2 ^1Ag -108.7181736720
3 ^1Ag -108.6717655569
1 ^3Ag -108.7902504200
2 ^3Ag -108.6098519077
3 ^3Ag -108.6067367131
1 ^1B3u -108.8086838357
2 ^1B3u -108.6745161496
3 ^1B3u -108.6349491735
1 ^3B3u -108.8585943698
2 ^3B3u -108.7749862409
3 ^3B3u -108.7221686125
1 ^1B2u -108.8086838406
2 ^1B2u -108.6895077595
3 ^1B2u -108.6745166139
1 ^3B2u -108.8585943694
2 ^3B2u -108.7749862411
3 ^3B2u -108.7221686100
1 ^1B1g -108.7181731720
2 ^1B1g -108.6717665530
3 ^1B1g -108.6481504351
1 ^3B1g -108.7902493976
2 ^3B1g -108.7388840261
3 ^3B1g -108.6921982733
1 ^1B1u -108.9597805801
2 ^1B1u -108.7926001406
3 ^1B1u -108.5214794534
1 ^3B1u -109.0725453572
2 ^3B1u -109.0203705672
3 ^3B1u -108.6390376068
1 ^1B2g -108.9729285903
2 ^1B2g -108.5784263966
3 ^1B2g -108.5314445712
1 ^3B2g -109.0203875612
2 ^3B2g -108.6229727512
3 ^3B2g -108.5849383594
1 ^1B3g -108.9729285903
2 ^1B3g -108.5784263966
3 ^1B3g -108.5314445712
1 ^3B3g -109.0203875612
2 ^3B3g -108.6229727512
3 ^3B3g -108.5849383594
1 ^1Au -108.9768769227
2 ^1Au -108.9597817167
3 ^1Au -108.3957001355
1 ^3Au -109.0203728279
2 ^3Au -108.9898618378
3 ^3Au -108.5525577988
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1855.391 382.379
Date and time (Linux) : Wed Oct 9 08:32:23 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 30 minutes 56 seconds
Total wall time used in DALTON: 6 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 08:32:23 2019
Host name : nazare020.cluster
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