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BSE-PES/Data/diatomics/F2/DZ/f2_f2-20.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:45:23 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.00000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.640189 0.000000 1.000000 0.000000
IC 10.640189 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 47497.18 MHz ( 1.584335 cm-1)
@ Nuclear repulsion energy : 40.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.398767 -2.018553 -0.749297
Huckel EHT eigenvalues for symmetry : 2
-0.863517
Huckel EHT eigenvalues for symmetry : 3
-0.863517
Huckel EHT eigenvalues for symmetry : 5
-26.399299 -1.359688 -0.444796
Huckel EHT eigenvalues for symmetry : 6
-0.596483
Huckel EHT eigenvalues for symmetry : 7
-0.596483
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:45:23 2019
Host name : nazare089.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 18
@ 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 9 | 3 1 1 0 2 1 1 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 18 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 -198.229718085 3.28D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995516
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.530741701 6.37D-01 -3.01D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987665
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.547014360 1.74D-01 -1.63D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993606
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.548294023 3.66D-02 -1.28D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991722
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.548361123 3.86D-03 -6.71D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992008
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.548361862 4.63D-04 -7.39D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991983
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.548361876 4.09D-05 -1.41D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991984
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.548361876 3.87D-06 -1.09D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991983
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.548361876 3.28D-07 -9.66D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.548361876154 3.28D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.38264310 -2.08802006 -0.89502295 1.43111577 1.51767824
3.68797053 4.15511519 7.55685909
2 B3u -0.93983382 1.34936667 3.25744337
3 B2u -0.93983382 1.34936667 3.25744337
4 B1g 3.68797053
5 B1u -26.38184043 -1.36801306 0.55431247 1.32403012 2.39624428
4.06784617 5.58641949 8.36485864
6 B2g -0.55032276 1.49094111 4.90840546
7 B3g -0.55032276 1.49094111 4.90840546
8 Au 4.06784617
E(LUMO) : 0.55431247 au (symmetry 5)
- E(HOMO) : -0.55032276 au (symmetry 7)
------------------------------------------
gap : 1.10463522 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.548361876154
@ Nuclear repulsion: 40.500000000000
@ Electronic energy: -239.048361876154
@ Final gradient norm: 0.000000328069
Date and time (Linux) : Wed Oct 9 09:45:23 2019
Host name : nazare089.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 F :s 0.7076 -0.0006 -0.0113 0.0154 -0.3922 0.0000 0.1478
2 F :s 0.0039 0.6426 0.2103 -0.0412 -1.6617 0.0000 0.6677
3 F :s -0.0012 -0.1121 0.1695 0.2650 2.0177 -0.0000 -0.5698
4 F :pz -0.0019 -0.2490 0.6773 -0.8324 -0.0452 -0.0000 -0.4667
5 F :pz 0.0015 0.0725 -0.0750 1.2115 -0.0221 0.0000 0.4928
6 F :dxx -0.0005 -0.0035 0.0034 -0.0245 -0.0763 -0.3471 0.2036
7 F :dyy -0.0005 -0.0035 0.0034 -0.0245 -0.0763 0.3471 0.2036
8 F :dzz -0.0008 0.0197 -0.0251 0.0614 -0.1484 -0.0000 -0.3570
Orbital 8
1 F :s 0.3663
2 F :s 2.7947
3 F :s -0.8812
4 F :pz -0.0178
5 F :pz -0.0426
6 F :dxx -0.5917
7 F :dyy -0.5917
8 F :dzz -0.4941
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6760 -0.9503 0.1226
2 F :px -0.0449 1.0586 -0.0277
3 F :dxz -0.0301 0.0352 0.6454
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6760 -0.9503 0.1226
2 F :py -0.0449 1.0586 -0.0277
3 F :dyz -0.0301 0.0352 0.6454
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6942
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7076 0.0019 0.0149 0.0105 0.5978 0.0000 -0.1901
2 F :s 0.0032 0.7078 -0.3613 -0.0203 2.3162 0.0000 -0.4545
3 F :s -0.0024 0.0816 -1.0405 -0.9217 -4.9966 -0.0000 2.2000
4 F :pz -0.0019 0.1870 0.6234 -0.9982 -0.0681 0.0000 -0.4605
5 F :pz 0.0019 -0.0504 0.8923 1.7521 1.6943 0.0000 -0.8847
6 F :dxx -0.0004 0.0021 -0.0007 0.0076 0.0976 0.3604 -0.3168
7 F :dyy -0.0004 0.0021 -0.0007 0.0076 0.0976 -0.3604 -0.3168
8 F :dzz -0.0003 -0.0078 0.0129 -0.0564 0.1151 0.0000 0.5364
Orbital 8
1 F :s 0.2904
2 F :s 2.5666
3 F :s 0.4365
4 F :pz 0.2155
5 F :pz -0.6534
6 F :dxx -0.6078
7 F :dyy -0.6078
8 F :dzz -0.7194
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7680 -0.9059 0.0126
2 F :px 0.0579 1.4729 -0.2565
3 F :dxz 0.0024 0.0120 0.8164
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7680 -0.9059 0.0126
2 F :py 0.0579 1.4729 -0.2565
3 F :dyz 0.0024 0.0120 0.8164
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7208
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:45:23 2019
Host name : nazare089.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 : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -198.9156763940674466
Iter. 1: Coupled cluster CC2 energy : -198.9156455376679844
Iter. 2: Coupled cluster CC2 energy : -198.9170055610057091
Iter. 3: Coupled cluster CC2 energy : -198.9170930468763174
Iter. 4: Coupled cluster CC2 energy : -198.9170892388780487
Iter. 5: Coupled cluster CC2 energy : -198.9170890673015606
Iter. 6: Coupled cluster CC2 energy : -198.9170893676402159
Iter. 7: Coupled cluster CC2 energy : -198.9170893596009080
CC2 energy converged to within 0.10D-07 is -198.917089359601
Final 2-norm of the CC vector function: 1.96684822D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5483618762
Total MP2 energy: -198.9156763941
Total CC2 energy: -198.9170893596
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3178405544 35.8602656543
2 1.5028899796 40.8957166599
3 1.6074302881 43.7404031612
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.599248805160784
@@ 1 2 -197.414199380010757
@@ 1 3 -197.309659071466655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1794 %
Double Excitation Contribution : 3.8206 %
||T1||/||T2|| : 5.0173
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 | | 0.963681 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.080259 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.057263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196142
Printed all double excitations greater than 0.039093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2178 %
Double Excitation Contribution : 1.7822 %
||T1||/||T2|| : 7.4237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.688799 |
| 7 7 | 1 1 | 34 | | -0.688799 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.031598 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.031598 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.027532 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.027532 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.030347 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.030347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1626 %
Double Excitation Contribution : 3.8374 %
||T1||/||T2|| : 5.0060
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 | | -0.216348 |
| 2 2 | 1 1 | 16 | | -0.282968 |
| 3 3 | 1 1 | 18 | | -0.282968 |
| 6 6 | 1 1 | 32 | | 0.610419 |
| 7 7 | 1 1 | 34 | | 0.610419 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.047777 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.047777 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.054592 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.054592 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.065454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039178
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2229319522 33.2776712148
2 1.3852697450 37.6951072643
3 1.4453401449 39.3297059965
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.694157407369147
@@ 1 2 -197.531819614650004
@@ 1 3 -197.471749214716937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2060 %
Double Excitation Contribution (+/-): 0.2090 % / 0.5850 %
||T1||/||T2|| : 11.1780
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 | | 0.945664 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.022893 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.017948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6114 %
Double Excitation Contribution (+/-): 0.1378 % / 0.2507 %
||T1||/||T2|| : 16.0113
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 | | 0.278608 |
| 3 3 | 1 1 | 18 | | 0.278608 |
| 5 5 | 1 2 | 26 | | -0.240803 |
| 6 6 | 1 1 | 32 | | 0.608777 |
| 7 7 | 1 1 | 34 | | 0.608777 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.002844 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003348 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003504 |
| 5 1 5 1 | 1 4 2 3 | 26 14 | (+) 339 | 0.002600 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.004831 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004121 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.004831 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004121 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.002566 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002607 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004748 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003679 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.006258 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003762 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002607 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.006258 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003762 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004748 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003679 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005316 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003473 |
| 6 5 6 5 | 1 4 1 2 | 32 29 | (+) 525 | -0.002575 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005316 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003473 |
| 7 5 7 5 | 1 4 1 2 | 34 29 | (+) 590 | 0.002575 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011015 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004617 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.005552 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.004232 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.003320 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004371 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.005040 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004212 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.003411 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004212 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003411 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.006323 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.004656 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (+) 898 | 0.002575 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004656 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.002985 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002985 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004617 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.005552 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.004232 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.003320 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004371 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004212 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003411 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.005040 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004212 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.003411 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (+) 1057 | 0.002575 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004656 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.006323 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.004656 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002985 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.002985 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004992 |
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002707 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004992 |
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002707 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006559 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003453 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.005847 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.002633 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008528 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.002507 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.012204 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.008154 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.007433 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008113 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.002633 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008528 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.002507 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.012204 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.008154 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.007433 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008113 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003359 |
| 1 5 5 1 | 4 1 2 3 | 31 13 | (-) 1751 | 0.002565 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.010439 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.002851 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.003179 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.010439 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.002851 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.003179 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.008295 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002970 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003226 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.010112 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003535 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.008818 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.002999 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002970 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003226 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.008818 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.002999 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.010112 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003535 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | (-) 1830 | -0.002832 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | (-) 1897 | -0.002832 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.005698 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.003979 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002818 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002818 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.003741 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.003979 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002818 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002818 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.003741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.002493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5179 %
Double Excitation Contribution (+/-): 0.1569 % / 0.3251 %
||T1||/||T2|| : 14.3682
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 | | -0.231183 |
| 3 3 | 1 1 | 18 | | 0.231183 |
| 6 6 | 1 1 | 32 | | -0.666355 |
| 7 7 | 1 1 | 34 | | 0.666355 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.014090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013886
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5215137032 14.1911097475
2 1.2773603278 34.7587426549
3 1.7251171991 46.9428269108
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.395575656439320
@@ 2 2 -197.639729031781400
@@ 2 3 -197.191972160541212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9359 %
Double Excitation Contribution : 2.0641 %
||T1||/||T2|| : 6.8882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.975168 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.039645 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.050970 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034511 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034588 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7704 %
Double Excitation Contribution : 3.2296 %
||T1||/||T2|| : 5.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.965177 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.037299 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.043727 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.050679 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.045627 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.043103 |
| 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.037873 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.052629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0526 %
Double Excitation Contribution : 1.9474 %
||T1||/||T2|| : 7.0957
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 | | 0.986527 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.043162 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.053618 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.033976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027910
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4527519749 12.3200079418
2 1.2493145649 33.9955786235
3 1.6972365071 46.1841546891
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.464337384664475
@@ 2 2 -197.667774794739699
@@ 2 3 -197.219852852530153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3323 %
Double Excitation Contribution (+/-): 0.1956 % / 0.4720 %
||T1||/||T2|| : 12.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.979152 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.024675 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.022820 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.016874 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9568 %
Double Excitation Contribution (+/-): 0.3238 % / 0.7194 %
||T1||/||T2|| : 9.7396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.966814 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.021776 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021106 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.022426 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.025773 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.021060 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.024659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3841 %
Double Excitation Contribution (+/-): 0.1886 % / 0.4273 %
||T1||/||T2|| : 12.7034
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 | | 0.968905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.017922 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.017516 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.016609 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021746 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.016570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015695
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5215137032 14.1911097475
2 1.2773603278 34.7587426549
3 1.7251171991 46.9428269108
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.395575656439320
@@ 3 2 -197.639729031781400
@@ 3 3 -197.191972160541184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9359 %
Double Excitation Contribution : 2.0641 %
||T1||/||T2|| : 6.8882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.975168 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.039645 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.050970 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038589 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034588 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7704 %
Double Excitation Contribution : 3.2296 %
||T1||/||T2|| : 5.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.965177 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.045627 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.043727 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.050679 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.037299 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.043103 |
| 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.037873 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.052629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0526 %
Double Excitation Contribution : 1.9474 %
||T1||/||T2|| : 7.0957
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 | | 0.986527 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.043162 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.053618 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.033976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027910
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4527519749 12.3200079418
2 1.2493145649 33.9955786235
3 1.6972365071 46.1841546891
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.464337384664503
@@ 3 2 -197.667774794739699
@@ 3 3 -197.219852852530153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3323 %
Double Excitation Contribution (+/-): 0.1956 % / 0.4720 %
||T1||/||T2|| : 12.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.979152 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.024675 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018831 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.016874 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.022820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9568 %
Double Excitation Contribution (+/-): 0.3238 % / 0.7194 %
||T1||/||T2|| : 9.7396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.966814 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.022426 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.021776 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021106 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.025773 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.021060 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.024659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3841 %
Double Excitation Contribution (+/-): 0.1886 % / 0.4273 %
||T1||/||T2|| : 12.7034
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 | | 0.968905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.017922 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.017516 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.016609 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021746 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.016570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015695
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.421
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4916425850 40.5896594857
2 1.5028905997 40.8957335334
3 1.7149628955 46.6665142566
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.425446774554075
@@ 4 2 -197.414198759922101
@@ 4 3 -197.202126464053435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2904 %
Double Excitation Contribution : 1.7096 %
||T1||/||T2|| : 7.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.682552 |
| 7 6 | 1 1 | 10 | | -0.682552 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.029849 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.029849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9794 %
Double Excitation Contribution : 2.0206 %
||T1||/||T2|| : 6.9635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.687962 |
| 7 6 | 1 1 | 10 | | 0.687962 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.033414 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.031558 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0764 %
Double Excitation Contribution : 3.9236 %
||T1||/||T2|| : 4.9484
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 | | -0.679082 |
| 3 2 | 1 1 | 4 | | 0.679082 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.041477 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.061390 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.041037 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.041477 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.061390 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.041037 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.041477 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.041477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196037
Printed all double excitations greater than 0.039616
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
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 1.4453404620 39.3297146261
2 1.4921387080 40.6031596777
3 1.6936125571 46.0855419943
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.471748897586252
@@ 4 2 -197.424950651611027
@@ 4 3 -197.223476802492286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5179 %
Double Excitation Contribution (+/-): 0.1569 % / 0.3251 %
||T1||/||T2|| : 14.3683
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 | | 0.231181 |
| 3 2 | 1 1 | 4 | | 0.231181 |
| 6 7 | 1 1 | 12 | | 0.666356 |
| 7 6 | 1 1 | 10 | | 0.666356 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004792 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004430 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.003339 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008688 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005265 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004338 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005326 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.003897 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004792 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005326 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.003897 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004338 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005194 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003615 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.004929 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004430 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.003339 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008688 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005265 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.004929 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005194 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003615 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.002839 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.002839 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003072 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003979 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003072 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003499 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003889 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.006796 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003889 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006796 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003499 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004294 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.005682 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.002914 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.003958 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.002833 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.002972 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.003301 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007542 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004488 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002874 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004294 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.005682 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.002914 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008317 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005755 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.007965 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.002833 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006124 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008317 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005755 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.003301 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007542 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004488 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006124 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.007965 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.003958 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.002972 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.002874 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003649 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003239 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003649 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003239 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003484 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005248 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013100 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.012782 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009132 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010166 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.005043 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007905 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004983 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008778 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005248 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006406 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003484 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011140 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004305 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.005043 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007905 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006406 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011140 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013100 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.012782 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004983 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004305 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008778 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009132 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010166 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.002960 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003947 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003983 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.003794 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009344 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005102 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005764 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009344 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005102 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003947 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003983 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.002960 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.003794 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.002777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3183 %
Double Excitation Contribution (+/-): 0.2177 % / 0.4640 %
||T1||/||T2|| : 12.0701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.686213 |
| 7 6 | 1 1 | 10 | | 0.686213 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | -0.004987 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.005420 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.011730 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.007239 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | -0.004131 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.006043 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004131 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004987 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.006043 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004131 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004131 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005473 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003760 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.003760 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.005420 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.011730 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007239 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | -0.003760 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.005473 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003760 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.016429 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.004956 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | 0.005224 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | -0.003659 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.004956 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003659 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004000 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004998 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.008891 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.004998 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | -0.008891 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | 0.004000 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004492 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.005946 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004141 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.004352 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008305 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005085 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.004492 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005946 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009537 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005965 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010256 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006395 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.009537 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | -0.005965 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | -0.004352 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | -0.008305 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | 0.005085 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006395 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.010256 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.004141 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003683 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | 0.003683 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003969 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005965 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.015253 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015017 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010573 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011672 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | 0.005940 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.009061 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005689 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | -0.009819 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005965 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.008565 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | 0.003969 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | -0.013077 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | 0.004901 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.005940 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.009061 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.008565 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.013077 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.015253 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.015017 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005689 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004901 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.009819 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.010573 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.011672 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.005572 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005472 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.005259 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.012536 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007244 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.008792 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003504 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.012536 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.007244 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.005572 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005472 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.003504 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.005259 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.008792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3011 %
Double Excitation Contribution (+/-): 0.6285 % / 1.0704 %
||T1||/||T2|| : 7.6066
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 | | -0.667635 |
| 3 2 | 1 1 | 4 | | -0.667635 |
| 6 7 | 1 1 | 12 | | 0.213807 |
| 7 6 | 1 1 | 10 | | 0.213807 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.030600 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.030600 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.032071 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.032071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026069
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9806681682 26.6853383073
2 1.3427333586 36.5376333126
3 1.4517062160 39.5029356025
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.936421191404747
@@ 5 2 -197.574356000993390
@@ 5 3 -197.465383143639684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6668 %
Double Excitation Contribution : 2.3332 %
||T1||/||T2|| : 6.4699
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 | | 0.956388 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.072070 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.054370 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.037798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9719 %
Double Excitation Contribution : 2.0281 %
||T1||/||T2|| : 6.9503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.697184 |
| 3 7 | 1 1 | 35 | | 0.697184 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.034535 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.034535 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041978 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0931 %
Double Excitation Contribution : 2.9069 %
||T1||/||T2|| : 5.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.618916 |
| 3 7 | 1 1 | 35 | | 0.618916 |
| 5 1 | 2 3 | 14 | | -0.354916 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.048935 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.048935 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042259 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.034706 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.034706 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034099
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8040579026 21.8795285158
2 1.2335510320 33.5666310737
3 1.2957325647 35.2586766523
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.113031456960897
@@ 5 2 -197.683538327623125
@@ 5 3 -197.621356794867893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5040 %
Double Excitation Contribution (+/-): 0.1492 % / 0.3467 %
||T1||/||T2|| : 14.1644
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 | | 0.976186 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4927 %
Double Excitation Contribution (+/-): 0.1909 % / 0.3164 %
||T1||/||T2|| : 14.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.678326 |
| 3 7 | 1 1 | 35 | | 0.678326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.015742 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.015742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3405 %
Double Excitation Contribution (+/-): 0.2336 % / 0.4259 %
||T1||/||T2|| : 12.2731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.696780 |
| 3 7 | 1 1 | 35 | | -0.696780 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | 0.016274 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.016274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016242
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8780063246 23.8917674364
2 1.4143206278 38.4856219983
3 1.4951652034 40.6855148078
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.039083035041557
@@ 6 2 -197.502768731830088
@@ 6 3 -197.421924156175209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9578 %
Double Excitation Contribution : 3.0422 %
||T1||/||T2|| : 5.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.970205 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.055488 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.077151 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.051031 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055325 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.047100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7270 %
Double Excitation Contribution : 2.2730 %
||T1||/||T2|| : 6.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.953172 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.045198 |
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.033663 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.040224 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.039184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7213 %
Double Excitation Contribution : 2.2787 %
||T1||/||T2|| : 6.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.957094 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.030412 |
| 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.035090 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.044270 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.045977 |
| 2 5 6 6 | 2 6 1 1 | 34 22 | 790 | -0.032156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197708
Printed all double excitations greater than 0.030191
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8193207373 22.2948513746
2 1.3926173330 37.8950453069
3 1.4514220303 39.4952025175
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.097768622274941
@@ 6 2 -197.524472026557447
@@ 6 3 -197.465667329292017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1467 %
Double Excitation Contribution (+/-): 0.2258 % / 0.6274 %
||T1||/||T2|| : 10.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.977897 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.033786 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.024357 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.019173 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.026836 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022724 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.2063 % / 0.4700 %
||T1||/||T2|| : 12.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.949030 |
| 5 2 | 2 1 | 8 | | 0.278699 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.023261 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.017405 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.023002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2557 %
Double Excitation Contribution (+/-): 0.2592 % / 0.4850 %
||T1||/||T2|| : 11.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.965062 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 3 1 1 | 19 9 | (-) 307 | -0.017262 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.022204 |
| 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.022846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017254
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8780063246 23.8917674364
2 1.4143206278 38.4856219983
3 1.4951652034 40.6855148078
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.039083035041557
@@ 7 2 -197.502768731830088
@@ 7 3 -197.421924156175209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9578 %
Double Excitation Contribution : 3.0422 %
||T1||/||T2|| : 5.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.970205 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.055488 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.077151 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.051031 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055325 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.047100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.4856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7270 %
Double Excitation Contribution : 2.2730 %
||T1||/||T2|| : 6.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.953172 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.045198 |
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.033663 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.040224 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.039184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7213 %
Double Excitation Contribution : 2.2787 %
||T1||/||T2|| : 6.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.957094 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.030412 |
| 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.035090 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.044270 |
| 1 5 5 7 | 3 4 1 1 | 25 21 | 745 | -0.032156 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.045977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197708
Printed all double excitations greater than 0.030191
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8193207373 22.2948513746
2 1.3926173330 37.8950453069
3 1.4514220303 39.4952025175
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.097768622274913
@@ 7 2 -197.524472026557447
@@ 7 3 -197.465667329292017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1467 %
Double Excitation Contribution (+/-): 0.2258 % / 0.6274 %
||T1||/||T2|| : 10.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.977897 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.033786 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.024357 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.019173 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.026836 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020908 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.2063 % / 0.4700 %
||T1||/||T2|| : 12.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.949030 |
| 5 3 | 2 1 | 9 | | 0.278699 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.023261 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.017405 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2557 %
Double Excitation Contribution (+/-): 0.2592 % / 0.4850 %
||T1||/||T2|| : 11.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.965062 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 2 1 1 | 20 9 | (-) 308 | -0.017262 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.022204 |
| 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.022846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017254
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3362807823 36.3620497787
2 1.3427333233 36.5376323509
3 1.8711993015 50.9179231260
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.580808577333585
@@ 8 2 -197.574356036336127
@@ 8 3 -197.045890058120847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0731 %
Double Excitation Contribution : 1.9269 %
||T1||/||T2|| : 7.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.696579 |
| 3 6 | 1 1 | 10 | | 0.696583 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.034000 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.034000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198064
Printed all double excitations greater than 0.027763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9719 %
Double Excitation Contribution : 2.0281 %
||T1||/||T2|| : 6.9503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.697170 |
| 3 6 | 1 1 | 10 | | 0.697197 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.034534 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.034533 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029853 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2024 %
Double Excitation Contribution : 3.7976 %
||T1||/||T2|| : 5.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.692311 |
| 7 2 | 1 1 | 4 | | -0.691255 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.039490 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.039550 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.057471 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.057570 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.042428 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.042371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196166
Printed all double excitations greater than 0.038975
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2957322854 35.2586690515
2 1.3367982782 36.3761315581
3 1.8482093385 50.2923344111
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.621357074191963
@@ 8 2 -197.580291081444557
@@ 8 3 -197.068880021074477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3405 %
Double Excitation Contribution (+/-): 0.2336 % / 0.4259 %
||T1||/||T2|| : 12.2731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.696779 |
| 3 6 | 1 1 | 10 | | 0.696779 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.009661 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009661 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.005516 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005988 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005516 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005988 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003299 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003299 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.016045 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.016045 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.011610 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.012419 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.011610 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.012419 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012400 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012400 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007758 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.007729 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007759 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007729 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008177 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006774 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004711 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003958 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004635 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005604 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006773 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008177 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004635 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003959 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006341 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006341 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003732 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003589 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003732 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003589 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.005212 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004185 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004443 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.003578 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.010094 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.006256 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.012380 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008749 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.007391 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012380 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.010094 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.007391 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011656 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008749 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004186 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004443 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004443 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005212 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.003578 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.006450 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003581 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.016198 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.003500 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011313 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004999 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004386 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006494 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004204 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005229 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006023 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003686 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003693 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003502 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003437 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003608 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003821 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005462 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.004093 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006450 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003581 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.016198 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011313 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003500 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004999 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006494 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004204 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004386 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006023 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.003686 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005229 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003502 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003693 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003608 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003437 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003822 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.004093 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005604 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004711 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (-) 1852 | 0.003550 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.006255 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.005885 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004443 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (-) 1922 | 0.003549 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004186 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.007340 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011656 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.004898 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004186 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.005884 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004898 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.007340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2279 %
Double Excitation Contribution (+/-): 0.2744 % / 0.4977 %
||T1||/||T2|| : 11.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700692 |
| 3 6 | 1 1 | 10 | | -0.700692 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.010181 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.010181 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005934 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006678 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005934 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006678 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.017109 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.017109 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.012862 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.013735 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.012862 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.013735 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013090 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013091 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008589 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008627 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008589 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008627 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008691 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.007173 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.004919 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.004339 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.005101 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.006123 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007173 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008692 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.005101 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004340 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006655 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006655 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004103 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.004031 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004103 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.004031 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005478 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004639 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004613 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003556 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004082 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.010794 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.007197 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.014813 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.010172 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.006409 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.014813 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.010794 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.006409 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.012989 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.010172 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004639 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004613 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004689 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005478 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004082 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.006850 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.003590 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.017228 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004816 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.011968 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003595 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005083 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004300 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006786 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004300 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.003742 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006181 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003742 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003745 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.007854 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.006227 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006850 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003590 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.017227 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011968 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.004814 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003595 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005083 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.006786 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004300 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004300 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006181 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003742 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.003742 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003745 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.006228 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.006123 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004920 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (-) 1852 | -0.003619 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.007197 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.008171 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004689 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003556 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (-) 1922 | 0.003619 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004151 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.007804 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.012989 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.004042 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004151 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008171 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004041 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.007804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.003515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4362 %
Double Excitation Contribution (+/-): 0.5669 % / 0.9968 %
||T1||/||T2|| : 7.9340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696403 |
| 7 2 | 1 1 | 4 | | 0.696399 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.028271 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.029579 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.028271 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.029579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025010
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -198.9170893596009080
Iter. 1: Coupled cluster CCSD energy : -198.9194511373460159
Iter. 2: Coupled cluster CCSD energy : -198.9237458009906163
Iter. 3: Coupled cluster CCSD energy : -198.9238224111029183
Iter. 4: Coupled cluster CCSD energy : -198.9238700726557454
Iter. 5: Coupled cluster CCSD energy : -198.9238653496687164
Iter. 6: Coupled cluster CCSD energy : -198.9238618593961121
Iter. 7: Coupled cluster CCSD energy : -198.9238613618478269
Iter. 8: Coupled cluster CCSD energy : -198.9238612921170670
Iter. 9: Coupled cluster CCSD energy : -198.9238612857090800
CCSD energy converged to within 0.10D-07 is -198.923861285709
Final 2-norm of the CC vector function: 3.74993037D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5483618762
Total RSTAR energy: -198.9170893596
Total CCSD energy: -198.9238612857
+--------------------------------------------+
! 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: 2617
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 1.1756593212 31.9913174897
2 1.1759887125 32.0002806824
3 1.3220289400 35.9742374230
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.748201964489340
@@ 1 2 -197.747872573211396
@@ 1 3 -197.601832345710847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.0377 %
Double Excitation Contribution : 74.9623 %
||T1||/||T2|| : 0.5779
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 | | 0.483234 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.554846 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.174461 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.554846 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.174461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.100075
Printed all double excitations greater than 0.173161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2896 %
Double Excitation Contribution : 98.7104 %
||T1||/||T2|| : 0.1143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.079162 |
| 7 7 | 1 1 | 34 | | 0.079162 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.641644 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.207916 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.641644 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.207916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.022712
Printed all double excitations greater than 0.198706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6420 %
Double Excitation Contribution : 13.3580 %
||T1||/||T2|| : 2.5468
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 | | 0.915634 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.164821 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.164821 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.121479 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.074927 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.102082 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.102082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.186163
Printed all double excitations greater than 0.073097
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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 1.2140439159 33.0358154446
2 1.3800826053 37.5539580155
3 1.4424553518 39.2512067828
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.709817369761993
@@ 1 2 -197.543778680364568
@@ 1 3 -197.481405933936060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9722 %
Double Excitation Contribution (+/-): 0.1895 % / 0.8383 %
||T1||/||T2|| : 9.8129
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 | | 0.947074 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.026831 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.020851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5522 %
Double Excitation Contribution (+/-): 0.1285 % / 0.3193 %
||T1||/||T2|| : 14.9097
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 | | 0.291953 |
| 3 3 | 1 1 | 18 | | 0.291953 |
| 5 5 | 1 2 | 26 | | -0.224329 |
| 6 6 | 1 1 | 32 | | 0.605457 |
| 7 7 | 1 1 | 34 | | 0.605457 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.003784 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003564 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003126 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005253 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004803 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005253 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004803 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004649 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002883 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005208 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003369 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007451 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003745 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002883 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007451 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003745 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005208 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003369 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003410 |
| 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002749 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005554 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003460 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003410 |
| 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002749 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005554 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003460 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012282 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005065 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004238 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.006956 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004257 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005429 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004191 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004665 |
| 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.002892 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004050 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004665 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004050 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010072 |
| 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002719 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005204 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005204 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.005314 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003597 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003597 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005065 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004238 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.006956 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004257 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005429 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004665 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004050 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004191 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004665 |
| 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.002892 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004050 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005204 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010072 |
| 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002719 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005204 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003597 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.005314 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003597 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005073 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005073 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007444 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003325 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006051 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008198 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.002703 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.010867 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.008856 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006698 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007822 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008198 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.002703 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.010867 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.008856 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006698 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007822 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003869 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.010592 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.002995 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.002680 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.010592 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.002995 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.002680 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006369 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002892 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003075 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.008587 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003158 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006638 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002892 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003075 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006638 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.008587 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003158 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.005964 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003165 |
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002722 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003325 |
| 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002761 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003325 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006659 |
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002755 |
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002755 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.005964 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003165 |
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002722 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003325 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003325 |
| 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002761 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006659 |
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002755 |
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199552
Printed all double excitations greater than 0.002677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4879 %
Double Excitation Contribution (+/-): 0.1222 % / 0.3898 %
||T1||/||T2|| : 13.9385
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 | | -0.248798 |
| 3 3 | 1 1 | 18 | | 0.248798 |
| 6 6 | 1 1 | 32 | | -0.659868 |
| 7 7 | 1 1 | 34 | | 0.659868 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.017247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014312
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.5204725653 14.1627789450
2 1.2722217943 34.6189160452
3 1.7180807010 46.7513540578
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.403388720414796
@@ 2 2 -197.651639491400687
@@ 2 3 -197.205780584741461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4145 %
Double Excitation Contribution : 2.5855 %
||T1||/||T2|| : 6.1382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.972141 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.047738 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.066703 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032989 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.033104 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.039683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3905 %
Double Excitation Contribution : 4.6095 %
||T1||/||T2|| : 4.5491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.957320 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.055860 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.054739 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.077966 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056726 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.073275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3561 %
Double Excitation Contribution : 3.6439 %
||T1||/||T2|| : 5.1423
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 | | 0.977088 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.039548 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.050149 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.092679 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196322
Printed all double excitations greater than 0.038178
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.4502691199 12.2524460195
2 1.2436162456 33.8405194686
3 1.6888863069 45.9569341840
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.473592165808753
@@ 2 2 -197.680245040113959
@@ 2 3 -197.234974978810811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2290 %
Double Excitation Contribution (+/-): 0.1636 % / 0.6074 %
||T1||/||T2|| : 11.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.977796 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.029267 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027686 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6947 %
Double Excitation Contribution (+/-): 0.2730 % / 1.0323 %
||T1||/||T2|| : 8.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.963337 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.023555 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.025415 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.028498 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029905 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.024111 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.035266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.1730 % / 1.0490 %
||T1||/||T2|| : 8.9908
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 | | 0.964621 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.031788 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.059383 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.023160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022109
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.5204725653 14.1627789450
2 1.2722217943 34.6189160452
3 1.7180807010 46.7513540578
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.403388720414824
@@ 3 2 -197.651639491400687
@@ 3 3 -197.205780584741461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4145 %
Double Excitation Contribution : 2.5855 %
||T1||/||T2|| : 6.1382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.972141 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.047738 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.066703 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.039683 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.033104 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3905 %
Double Excitation Contribution : 4.6095 %
||T1||/||T2|| : 4.5491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.957320 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056726 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.054739 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.077966 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.055860 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.073275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3561 %
Double Excitation Contribution : 3.6439 %
||T1||/||T2|| : 5.1423
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 | | 0.977088 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.039548 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.092679 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.050149 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196322
Printed all double excitations greater than 0.038178
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.4502691199 12.2524460195
2 1.2436162456 33.8405194686
3 1.6888863069 45.9569341840
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.473592165808753
@@ 3 2 -197.680245040113959
@@ 3 3 -197.234974978810840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2290 %
Double Excitation Contribution (+/-): 0.1636 % / 0.6074 %
||T1||/||T2|| : 11.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.977796 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.029267 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019684 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6947 %
Double Excitation Contribution (+/-): 0.2730 % / 1.0323 %
||T1||/||T2|| : 8.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.963337 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029905 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.028498 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.023555 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.025415 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.024111 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.035266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.1730 % / 1.0490 %
||T1||/||T2|| : 8.9908
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 | | 0.964621 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.031788 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.059383 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.023160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022109
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 1.1759880737 32.0002632988
2 1.4900229577 40.5455871824
3 1.5034695533 40.9114876627
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.747873212044539
@@ 4 2 -197.433838328054861
@@ 4 3 -197.420391732414657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6850 %
Double Excitation Contribution : 99.3150 %
||T1||/||T2|| : 0.0830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.057695 |
| 7 6 | 1 1 | 10 | | -0.057695 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.935260 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.246103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.016553
Printed all double excitations greater than 0.199314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0614 %
Double Excitation Contribution : 1.9386 %
||T1||/||T2|| : 7.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.676228 |
| 7 6 | 1 1 | 10 | | -0.676228 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.029110 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.029110 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.027867 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.027867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198052
Printed all double excitations greater than 0.027847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0796 %
Double Excitation Contribution : 2.9204 %
||T1||/||T2|| : 5.7656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.679209 |
| 7 6 | 1 1 | 10 | | 0.679209 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.072439 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.039403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034178
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 1.1441697128 31.1344416555
2 1.4424554864 39.2512104461
3 1.4909467480 40.5707247971
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.779691572942625
@@ 4 2 -197.481405799310949
@@ 4 3 -197.432914537684923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5247 %
Double Excitation Contribution (+/-): 0.1533 % / 97.3220 %
||T1||/||T2|| : 0.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.110722 |
| 7 6 | 1 1 | 10 | | -0.110722 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.935787 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.201145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.031778
Printed all double excitations greater than 0.197459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4879 %
Double Excitation Contribution (+/-): 0.1222 % / 0.3898 %
||T1||/||T2|| : 13.9387
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 | | 0.248799 |
| 3 2 | 1 1 | 4 | | 0.248799 |
| 6 7 | 1 1 | 12 | | 0.659867 |
| 7 6 | 1 1 | 10 | | 0.659867 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005380 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003787 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005688 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008461 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.003921 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004229 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004908 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004321 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004162 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003132 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005380 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004321 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004162 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004908 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007422 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003895 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005646 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003787 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005688 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008461 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.003921 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004229 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003132 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005646 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007422 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003895 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003552 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003552 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003520 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004036 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003520 |
| 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | 0.003020 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.002879 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004164 |
| 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | 0.003020 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004164 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.002879 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004200 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006573 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.003884 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005994 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003353 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003103 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003714 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003337 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009500 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003989 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003744 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004200 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006573 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.003884 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.006594 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006053 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010523 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003353 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003103 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006724 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.006594 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006053 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009500 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003989 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006724 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010523 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005994 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003714 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003337 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003744 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005331 |
| 5 6 3 1 | 6 1 1 2 | 13 3 | (-) 1043 | -0.002959 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003126 |
| 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003103 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003856 |
| 7 5 1 2 | 1 1 2 1 | 3 7 | (-) 1125 | 0.002959 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005331 |
| 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.002984 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003126 |
| 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.002984 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003856 |
| 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003103 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003302 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.002984 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003302 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.002883 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005033 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.012057 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.012694 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007616 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009870 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003623 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007435 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003443 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007401 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005033 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006250 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.002883 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011567 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003816 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003623 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007435 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006250 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011567 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.012057 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.012694 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003443 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003816 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007401 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007616 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009870 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003079 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.010218 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004059 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.004258 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.010218 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004059 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003079 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.004258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.002862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1393 %
Double Excitation Contribution (+/-): 0.1664 % / 0.6944 %
||T1||/||T2|| : 10.7322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.677818 |
| 7 6 | 1 1 | 10 | | 0.677818 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.034895 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.019315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018555
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 0.9785372859 26.6273540503
2 1.3418602291 36.5138742489
3 1.4524979828 39.5244806754
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.945323999813127
@@ 5 2 -197.582001056654121
@@ 5 3 -197.471363302863551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9411 %
Double Excitation Contribution : 3.0589 %
||T1||/||T2|| : 5.6296
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 | | 0.952075 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.092731 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.059568 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5221 %
Double Excitation Contribution : 2.4779 %
||T1||/||T2|| : 6.2734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.694538 |
| 3 7 | 1 1 | 35 | | 0.694538 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.034739 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.034739 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045825 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7057 %
Double Excitation Contribution : 4.2943 %
||T1||/||T2|| : 4.7209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.611721 |
| 3 7 | 1 1 | 35 | | 0.611721 |
| 5 1 | 2 3 | 14 | | -0.356696 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.047818 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.047818 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042354 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042354 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.069385 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.069385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041445
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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 0.7989838699 21.7414570607
2 1.2296492686 33.4604586919
3 1.2920652799 35.1588847562
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.124877415834334
@@ 5 2 -197.694212017091388
@@ 5 3 -197.631796005789568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4127 %
Double Excitation Contribution (+/-): 0.1301 % / 0.4572 %
||T1||/||T2|| : 13.0109
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 | | 0.974711 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2490 %
Double Excitation Contribution (+/-): 0.1677 % / 0.5833 %
||T1||/||T2|| : 11.4961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.676141 |
| 3 7 | 1 1 | 35 | | 0.676141 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.032614 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.032614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6203 %
Double Excitation Contribution (+/-): 0.1919 % / 1.1878 %
||T1||/||T2|| : 8.4546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.693554 |
| 3 7 | 1 1 | 35 | | -0.693554 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.056890 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.056890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023492
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.8677052690 23.6114614558
2 1.4045921898 38.2208977347
3 1.4899146987 40.5426413060
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.056156016706410
@@ 6 2 -197.519269095920407
@@ 6 3 -197.433946587022120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7394 %
Double Excitation Contribution : 5.2606 %
||T1||/||T2|| : 4.2437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.958145 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075913 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.135160 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.059296 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.069550 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.046833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194668
Printed all double excitations greater than 0.045872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0277 %
Double Excitation Contribution : 3.9723 %
||T1||/||T2|| : 4.9167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.944385 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.072721 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.072314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4662 %
Double Excitation Contribution : 3.5338 %
||T1||/||T2|| : 5.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.946597 |
| 5 2 | 2 1 | 8 | | 0.200821 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.068701 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.042750 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.048902 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196434
Printed all double excitations greater than 0.037597
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.8139115970 22.1476611801
2 1.3836736538 37.6516754147
3 1.4449938154 39.3202818911
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.109949688665552
@@ 6 2 -197.540187631912602
@@ 6 3 -197.478867470338486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8824 %
Double Excitation Contribution (+/-): 0.1714 % / 0.9462 %
||T1||/||T2|| : 9.4062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.975660 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.051790 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.028401 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.023483 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032959 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0091 %
Double Excitation Contribution (+/-): 0.1847 % / 0.8061 %
||T1||/||T2|| : 9.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.949320 |
| 5 2 | 2 1 | 8 | | 0.280561 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.038806 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.021695 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4163 %
Double Excitation Contribution (+/-): 0.2512 % / 1.3325 %
||T1||/||T2|| : 7.8831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.960516 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.078128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025169
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.8677052690 23.6114614558
2 1.4045921898 38.2208977347
3 1.4899146987 40.5426413060
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.056156016706410
@@ 7 2 -197.519269095920379
@@ 7 3 -197.433946587022120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7394 %
Double Excitation Contribution : 5.2606 %
||T1||/||T2|| : 4.2437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.958145 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075913 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.135160 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.059296 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.069550 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.046833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194668
Printed all double excitations greater than 0.045872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0277 %
Double Excitation Contribution : 3.9723 %
||T1||/||T2|| : 4.9167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.944385 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.072721 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.072314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4662 %
Double Excitation Contribution : 3.5338 %
||T1||/||T2|| : 5.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.946597 |
| 5 3 | 2 1 | 9 | | 0.200821 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.068701 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.042750 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.048902 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196434
Printed all double excitations greater than 0.037597
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.8139115970 22.1476611801
2 1.3836736538 37.6516754147
3 1.4449938154 39.3202818911
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.109949688665552
@@ 7 2 -197.540187631912602
@@ 7 3 -197.478867470338486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8824 %
Double Excitation Contribution (+/-): 0.1714 % / 0.9462 %
||T1||/||T2|| : 9.4062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.975660 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.051790 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.028401 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.023483 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032959 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0091 %
Double Excitation Contribution (+/-): 0.1847 % / 0.8061 %
||T1||/||T2|| : 9.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.949320 |
| 5 3 | 2 1 | 9 | | 0.280561 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.038806 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.021695 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4163 %
Double Excitation Contribution (+/-): 0.2512 % / 1.3325 %
||T1||/||T2|| : 7.8831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.960516 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.078128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025169
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 1.3300401827 36.1922344268
2 1.3418602289 36.5138742458
3 1.3863596538 37.7247651933
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.593821102985970
@@ 8 2 -197.582001056766813
@@ 8 3 -197.537501631886954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.1922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1575 %
Double Excitation Contribution : 11.8425 %
||T1||/||T2|| : 2.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.660339 |
| 3 6 | 1 1 | 10 | | 0.660340 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.214463 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.214463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.187784
Printed all double excitations greater than 0.068826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5221 %
Double Excitation Contribution : 2.4779 %
||T1||/||T2|| : 6.2734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.694537 |
| 3 6 | 1 1 | 10 | | 0.694538 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.034740 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.034739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5629 %
Double Excitation Contribution : 88.4371 %
||T1||/||T2|| : 0.3616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.233385 |
| 3 6 | 1 1 | 10 | | 0.233386 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.646007 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.646008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.068009
Printed all double excitations greater than 0.188082
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 1.2920642200 35.1588559156
2 1.3338635222 36.2962727865
3 1.3889748395 37.7959280161
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.631797065662255
@@ 8 2 -197.589997763497877
@@ 8 3 -197.534886446189347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6203 %
Double Excitation Contribution (+/-): 0.1919 % / 1.1878 %
||T1||/||T2|| : 8.4546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.693555 |
| 3 6 | 1 1 | 10 | | 0.693555 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.056886 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.056886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1095 %
Double Excitation Contribution (+/-): 0.2345 % / 0.6560 %
||T1||/||T2|| : 10.5497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.698901 |
| 3 6 | 1 1 | 10 | | -0.698901 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009930 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009930 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005316 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006148 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005316 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006148 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.017412 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.017412 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.011902 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.014300 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.011902 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.014300 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.012644 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012644 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007246 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007599 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007246 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007599 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008537 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006134 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006134 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008537 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006435 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006435 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.004931 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.003927 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.003819 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.003941 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008514 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005746 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.015665 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004096 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009075 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.015665 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008514 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004096 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010826 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009075 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.003927 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.003819 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004181 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.004931 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.003941 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005179 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.005072 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.016253 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.016800 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005569 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.010043 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005038 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.004144 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005901 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004850 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005746 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004850 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004191 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.010086 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004191 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004022 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003951 |
| 5 5 2 7 | 3 2 1 1 | 9 19 | (-) 891 | -0.003888 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003951 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.006711 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.008759 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.013477 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.011685 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.004777 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005179 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.005072 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.016253 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010043 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.016800 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.005038 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.005569 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.004144 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005901 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005746 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004850 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004850 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.010086 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004191 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004191 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004022 |
| 5 5 3 6 | 1 4 1 1 | 8 20 | (-) 1442 | 0.003888 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003951 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003951 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.008759 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.011685 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.004777 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (-) 1852 | -0.004094 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005746 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010610 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004181 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004096 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (-) 1922 | 0.004094 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.011318 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010826 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.004715 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010610 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004715 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011318 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.003775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1870 %
Double Excitation Contribution (+/-): 0.1349 % / 87.6781 %
||T1||/||T2|| : 0.3725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.223964 |
| 3 6 | 1 1 | 10 | | 0.223964 |
| 6 3 | 1 1 | 6 | | 0.101531 |
| 7 2 | 1 1 | 4 | | 0.101531 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.643545 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.643545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.069820
Printed all double excitations greater than 0.187417
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -198.9238612857090800
Iter. 1: Coupled cluster CC3 energy : -198.9284296529027074
Iter. 2: Coupled cluster CC3 energy : -198.9283178914399173
Iter. 3: Coupled cluster CC3 energy : -198.9284260517378868
Iter. 4: Coupled cluster CC3 energy : -198.9284230837292569
Iter. 5: Coupled cluster CC3 energy : -198.9284215706477994
Iter. 6: Coupled cluster CC3 energy : -198.9284214879449735
Iter. 7: Coupled cluster CC3 energy : -198.9284215418365989
Iter. 8: Coupled cluster CC3 energy : -198.9284215371288838
CC3 energy converged to within 0.10D-07 is -198.928421537129
Final 2-norm of the CC vector function: 5.38800350D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5483618762
Total RSTAR energy: -198.9238612857
Total CC3 energy: -198.9284215371
+--------------------------------------------+
! 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: 2617
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= 1.322029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0399308632 28.2979582704
2 1.0575386944 28.7770917296
3 1.3084624908 35.6050755621
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.888490673926412
@@ 1 2 -197.870882842750973
@@ 1 3 -197.619959046306860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6188 %
Double Excitation Contribution : 99.3812 %
||T1||/||T2|| : 0.0789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.054106 |
| 7 7 | 1 1 | 34 | | 0.054106 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.653189 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209528 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.653189 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.015733
Printed all double excitations greater than 0.199380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6369 %
Double Excitation Contribution : 91.3631 %
||T1||/||T2|| : 0.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.279889 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.619599 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.197049 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.619599 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.197049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.058777
Printed all double excitations greater than 0.191168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7450 %
Double Excitation Contribution : 10.2550 %
||T1||/||T2|| : 2.9583
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 | | 0.930472 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.094495 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.094495 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.152995 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.088093 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.092735 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.092735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189468
Printed all double excitations greater than 0.064047
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= 1.308462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.040297 28.307932
2 1.057863 28.785907
3 1.308485 35.605692
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.619936400646225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6198 %
Double Excitation Contribution : 99.3802 %
||T1||/||T2|| : 0.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.054148 |
| 7 7 | 1 1 | 34 | | 0.054148 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.653145 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209554 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.653145 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.015745
Printed all double excitations greater than 0.199379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6550 %
Double Excitation Contribution : 91.3450 %
||T1||/||T2|| : 0.3078
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 | | 0.280190 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.619507 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.197044 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.619507 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.197044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.058839
Printed all double excitations greater than 0.191149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7444 %
Double Excitation Contribution : 10.2556 %
||T1||/||T2|| : 2.9582
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 | | 0.930472 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.094580 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.094580 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.152948 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.088073 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.092725 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.092725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.189467
Printed all double excitations greater than 0.064049
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= 1.057863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046670 28.481343
2 1.063507 28.939494
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= 1.063507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046535 28.477653
2 1.063388 28.936252
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= 1.063388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046537 28.477729
2 1.063390 28.936316
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.865031460204108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6393 %
Double Excitation Contribution : 99.3607 %
||T1||/||T2|| : 0.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.055037 |
| 7 7 | 1 1 | 34 | | 0.055037 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.652391 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209886 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.652391 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.015991
Printed all double excitations greater than 0.199360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9783 %
Double Excitation Contribution : 91.0217 %
||T1||/||T2|| : 0.3141
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 | | 0.285484 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.617883 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.196870 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.617883 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.196870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.059928
Printed all double excitations greater than 0.190811
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046945 28.488810
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046935 28.488554
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.881486409293444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6406 %
Double Excitation Contribution : 99.3594 %
||T1||/||T2|| : 0.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.055094 |
| 7 7 | 1 1 | 34 | | 0.055094 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.652349 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209909 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.652349 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.016007
Printed all double excitations greater than 0.199358
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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= 1.442455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2145520761 33.0496431855
2 1.3795644916 37.5398594230
3 1.4418603700 39.2350165055
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.713869461038996
@@ 1 2 -197.548857045542377
@@ 1 3 -197.486561167116491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8671 %
Double Excitation Contribution (+/-): 0.2075 % / 0.9254 %
||T1||/||T2|| : 9.3419
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 | | 0.946187 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028692 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5112 %
Double Excitation Contribution (+/-): 0.1364 % / 0.3524 %
||T1||/||T2|| : 14.2681
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 | | 0.296639 |
| 3 3 | 1 1 | 18 | | 0.296639 |
| 5 5 | 1 2 | 26 | | -0.222384 |
| 6 6 | 1 1 | 32 | | 0.603234 |
| 7 7 | 1 1 | 34 | | 0.603234 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004021 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003675 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003357 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005240 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004739 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005240 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004739 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004187 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002810 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005476 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003382 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007474 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003944 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002810 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007474 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003944 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005476 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003382 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003500 |
| 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002814 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005672 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003502 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003500 |
| 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002814 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005672 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003502 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012460 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005142 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004507 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007316 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003001 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004860 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005592 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004299 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004714 |
| 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.003238 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004189 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004714 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004189 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010882 |
| 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002913 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005262 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005262 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.006544 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003714 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003714 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005142 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004507 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007316 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003001 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004860 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005592 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004714 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004189 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004299 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004714 |
| 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.003238 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004189 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005262 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010882 |
| 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002913 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005262 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003714 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.006544 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003714 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005025 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005025 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007953 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003476 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006297 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008358 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011689 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009727 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006921 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008128 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008358 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011689 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009727 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006921 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008128 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.004021 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.011897 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003159 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.011897 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003159 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006361 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002887 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003100 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009089 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003212 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007065 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002887 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003100 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007065 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009089 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003212 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006161 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003376 |
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002839 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003357 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003357 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.007123 |
| 1 5 6 2 | 1 1 1 1 | 18 7 | (-) 2099 | 0.002883 |
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002800 |
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002800 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006161 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003376 |
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002839 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003357 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003357 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.007123 |
| 1 5 7 3 | 1 1 1 1 | 19 8 | (-) 2394 | 0.002883 |
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002800 |
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4422 %
Double Excitation Contribution (+/-): 0.1371 % / 0.4207 %
||T1||/||T2|| : 13.3516
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 | | -0.256008 |
| 3 3 | 1 1 | 18 | | 0.256008 |
| 6 6 | 1 1 | 32 | | -0.656929 |
| 7 7 | 1 1 | 34 | | 0.656929 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.017524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014938
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= 1.441860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214552 33.049635
2 1.379564 37.539856
3 1.441860 39.235011
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.486561353909281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8671 %
Double Excitation Contribution (+/-): 0.2075 % / 0.9254 %
||T1||/||T2|| : 9.3419
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 | | 0.946187 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028692 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5112 %
Double Excitation Contribution (+/-): 0.1364 % / 0.3524 %
||T1||/||T2|| : 14.2681
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 | | 0.296639 |
| 3 3 | 1 1 | 18 | | 0.296639 |
| 5 5 | 1 2 | 26 | | -0.222385 |
| 6 6 | 1 1 | 32 | | 0.603234 |
| 7 7 | 1 1 | 34 | | 0.603234 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004021 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003675 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003357 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005240 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004739 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005240 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004739 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004187 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002810 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005476 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003382 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007474 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003944 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002810 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007474 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003944 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005476 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003382 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003500 |
| 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002814 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005672 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003502 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003500 |
| 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002814 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005672 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003502 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012460 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005142 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004507 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007316 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003001 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004860 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005592 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004299 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004714 |
| 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.003238 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004189 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004714 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004189 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010882 |
| 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002913 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005262 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005262 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.006544 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003714 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003714 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005142 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004507 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007316 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003001 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004860 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005592 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004714 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004189 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004299 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004714 |
| 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.003238 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004189 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005262 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010882 |
| 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002913 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005262 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003714 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.006544 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003714 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005025 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005025 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007953 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003476 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006297 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008358 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011689 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009727 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006921 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008128 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008358 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011689 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009727 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006921 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008128 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.004021 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.011897 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003159 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.011897 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003159 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006361 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002887 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003100 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009089 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003212 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007065 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002887 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003100 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007065 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009089 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003212 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006161 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003376 |
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002839 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003357 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003357 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.007123 |
| 1 5 6 2 | 1 1 1 1 | 18 7 | (-) 2099 | 0.002883 |
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002800 |
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002800 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006161 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003376 |
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002839 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003357 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003357 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.007123 |
| 1 5 7 3 | 1 1 1 1 | 19 8 | (-) 2394 | 0.002883 |
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002800 |
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4422 %
Double Excitation Contribution (+/-): 0.1371 % / 0.4207 %
||T1||/||T2|| : 13.3516
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 | | -0.256008 |
| 3 3 | 1 1 | 18 | | 0.256008 |
| 6 6 | 1 1 | 32 | | -0.656929 |
| 7 7 | 1 1 | 34 | | 0.656929 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.017524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014938
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= 1.379564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214562 33.049907
2 1.379573 37.540082
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.548848881845856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8682 %
Double Excitation Contribution (+/-): 0.2073 % / 0.9245 %
||T1||/||T2|| : 9.3464
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 | | 0.946187 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028675 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5117 %
Double Excitation Contribution (+/-): 0.1363 % / 0.3520 %
||T1||/||T2|| : 14.2751
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 | | 0.296600 |
| 3 3 | 1 1 | 18 | | 0.296600 |
| 5 5 | 1 2 | 26 | | -0.222453 |
| 6 6 | 1 1 | 32 | | 0.603242 |
| 7 7 | 1 1 | 34 | | 0.603242 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004020 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003674 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003354 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005240 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004738 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005240 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004738 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004192 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002811 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005470 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003380 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007471 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003940 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002811 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007471 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003940 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005470 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003380 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003502 |
| 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002814 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005669 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003501 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003502 |
| 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002814 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005669 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003501 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012455 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005141 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004503 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007314 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.002991 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004854 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005591 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004297 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004713 |
| 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.003237 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004189 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004713 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004189 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010878 |
| 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002913 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005261 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005261 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.006539 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003714 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003714 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005141 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004503 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007314 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.002991 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004854 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005591 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004713 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004189 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004297 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004713 |
| 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.003237 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004189 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005261 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010878 |
| 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002913 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005261 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003714 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.006539 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003714 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005023 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005023 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007950 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003475 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006297 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008355 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011678 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009717 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006919 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008125 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008355 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011678 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009717 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006919 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008125 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.004020 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.011880 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003159 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.011880 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003159 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006358 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002887 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003099 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009078 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003211 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007056 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002887 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003099 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007056 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009078 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003211 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006158 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003376 |
| 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002838 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003356 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003356 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.007122 |
| 1 5 6 2 | 1 1 1 1 | 18 7 | (-) 2099 | 0.002882 |
| 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002800 |
| 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002800 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006158 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003376 |
| 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002838 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003356 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003356 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.007122 |
| 1 5 7 3 | 1 1 1 1 | 19 8 | (-) 2394 | 0.002882 |
| 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002800 |
| 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002795
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.214562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214583 33.050478
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.713838798348576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8713 %
Double Excitation Contribution (+/-): 0.2067 % / 0.9220 %
||T1||/||T2|| : 9.3596
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 | | 0.946225 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028622 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021248
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.718081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5204092153 14.1610551046
2 1.2729858688 34.6397075695
3 1.7069787352 46.4492542012
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.408012321804449
@@ 2 2 -197.655435668338725
@@ 2 3 -197.221442801948285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1491 %
Double Excitation Contribution : 2.8509 %
||T1||/||T2|| : 5.8375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.970175 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049621 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.073934 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034544 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034846 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4270 %
Double Excitation Contribution : 5.5730 %
||T1||/||T2|| : 4.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.950502 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.068400 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.059213 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.088053 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.064452 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.082346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.2027 %
Double Excitation Contribution : 37.7973 %
||T1||/||T2|| : 1.2828
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 | | 0.782941 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.311132 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.485857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.157737
Printed all double excitations greater than 0.122959
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= 1.706979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520410 14.161082
2 1.272984 34.639652
3 1.707068 46.451677
Converged root to diff. -0.000089 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.221353753753732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1494 %
Double Excitation Contribution : 2.8506 %
||T1||/||T2|| : 5.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.970179 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049622 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.073920 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034543 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034846 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4294 %
Double Excitation Contribution : 5.5706 %
||T1||/||T2|| : 4.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.950520 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.068369 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.059203 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.088038 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.064438 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.082325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.5633 %
Double Excitation Contribution : 37.4367 %
||T1||/||T2|| : 1.2927
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 | | 0.785234 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.309374 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.483420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.158194
Printed all double excitations greater than 0.122371
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= 1.272984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520502 14.163582
2 1.272896 34.637256
Converged root to diff. 0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.655525744796932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1712 %
Double Excitation Contribution : 2.8288 %
||T1||/||T2|| : 5.8609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.970363 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049498 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.073366 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034387 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034678 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5251 %
Double Excitation Contribution : 5.4749 %
||T1||/||T2|| : 4.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.951236 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.067092 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.058818 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.087052 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.063657 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.081476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046797
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520666 14.168031
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520666 14.168031
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.407755969246210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2013 %
Double Excitation Contribution : 2.7987 %
||T1||/||T2|| : 5.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.970613 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049322 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.072593 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034186 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034454 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033459
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.688886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4504818767 12.2582354254
2 1.2444860687 33.8641885581
3 1.6744044023 45.5628615126
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.477939660468422
@@ 2 2 -197.683935468475823
@@ 2 3 -197.254017134874459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1521 %
Double Excitation Contribution (+/-): 0.1746 % / 0.6733 %
||T1||/||T2|| : 10.8141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.976668 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032758 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029255 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4249 %
Double Excitation Contribution (+/-): 0.3207 % / 1.2544 %
||T1||/||T2|| : 7.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.959282 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.025404 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.033206 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031551 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034108 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.026672 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.039822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0369 %
Double Excitation Contribution (+/-): 0.4021 % / 18.5610 %
||T1||/||T2|| : 2.0672
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 | | 0.869684 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.260963 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.313566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.180041
Printed all double excitations greater than 0.087093
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= 1.674404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450477 12.258097
2 1.244461 33.863513
3 1.674541 45.566584
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= 1.674541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450477 12.258099
2 1.244461 33.863519
3 1.674541 45.566572
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.253880789955844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1522 %
Double Excitation Contribution (+/-): 0.1746 % / 0.6733 %
||T1||/||T2|| : 10.8143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.976672 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032754 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029254 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4250 %
Double Excitation Contribution (+/-): 0.3207 % / 1.2543 %
||T1||/||T2|| : 7.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.959290 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.025404 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.033201 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031551 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034107 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.026671 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.039822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3033 %
Double Excitation Contribution (+/-): 0.3991 % / 18.2976 %
||T1||/||T2|| : 2.0853
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 | | 0.871169 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.258866 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.311401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.180337
Printed all double excitations greater than 0.086479
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= 1.244461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450555 12.260216
2 1.244389 33.861538
Converged root to diff. 0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.684032875690860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1590 %
Double Excitation Contribution (+/-): 0.1736 % / 0.6674 %
||T1||/||T2|| : 10.8587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.976791 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032460 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029110 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4522 %
Double Excitation Contribution (+/-): 0.3159 % / 1.2319 %
||T1||/||T2|| : 7.9753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.959730 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.025238 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.032400 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031266 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.033686 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.026427 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.039390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024882
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450702 12.264237
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450702 12.264238
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.477719060876325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1688 %
Double Excitation Contribution (+/-): 0.1723 % / 0.6588 %
||T1||/||T2|| : 10.9230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.976960 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032014 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.028906 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018234
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.718081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5204092153 14.1610551046
2 1.2729858688 34.6397075695
3 1.7069787352 46.4492542012
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.408012321804449
@@ 3 2 -197.655435668338725
@@ 3 3 -197.221442801948285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1491 %
Double Excitation Contribution : 2.8509 %
||T1||/||T2|| : 5.8375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.970175 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049621 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.073934 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042530 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034846 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4270 %
Double Excitation Contribution : 5.5730 %
||T1||/||T2|| : 4.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.950502 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.064452 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.059213 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.088053 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.068400 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.082346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.2027 %
Double Excitation Contribution : 37.7973 %
||T1||/||T2|| : 1.2828
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 | | 0.782941 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.311132 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.485857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.157737
Printed all double excitations greater than 0.122959
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= 1.706979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520410 14.161082
2 1.272984 34.639652
3 1.707068 46.451677
Converged root to diff. -0.000089 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.221353753753760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1494 %
Double Excitation Contribution : 2.8506 %
||T1||/||T2|| : 5.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.970179 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049622 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.073920 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042529 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034846 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4294 %
Double Excitation Contribution : 5.5706 %
||T1||/||T2|| : 4.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.950520 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.064438 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.059203 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.088038 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.068369 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.082325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.5633 %
Double Excitation Contribution : 37.4367 %
||T1||/||T2|| : 1.2927
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 | | 0.785234 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.309374 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.483420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.158194
Printed all double excitations greater than 0.122371
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= 1.272984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520502 14.163582
2 1.272896 34.637256
Converged root to diff. 0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.655525744796932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1712 %
Double Excitation Contribution : 2.8288 %
||T1||/||T2|| : 5.8609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.970363 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049498 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.073366 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042309 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034678 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5251 %
Double Excitation Contribution : 5.4749 %
||T1||/||T2|| : 4.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.951236 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.063657 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.058818 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.087052 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.067092 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.081476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046797
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520666 14.168031
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520666 14.168031
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.407755969246210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2013 %
Double Excitation Contribution : 2.7987 %
||T1||/||T2|| : 5.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.970613 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049322 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.072593 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042005 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034454 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033459
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.688886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4504818767 12.2582354254
2 1.2444860687 33.8641885581
3 1.6744044023 45.5628615126
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.477939660468422
@@ 3 2 -197.683935468475823
@@ 3 3 -197.254017134874459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1521 %
Double Excitation Contribution (+/-): 0.1746 % / 0.6733 %
||T1||/||T2|| : 10.8141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.976668 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032758 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021011 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4249 %
Double Excitation Contribution (+/-): 0.3207 % / 1.2544 %
||T1||/||T2|| : 7.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.959282 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034108 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031551 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.025404 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.033206 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.026672 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.039822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0369 %
Double Excitation Contribution (+/-): 0.4021 % / 18.5610 %
||T1||/||T2|| : 2.0672
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 | | 0.869684 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.260963 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.313566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.180041
Printed all double excitations greater than 0.087093
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= 1.674404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450477 12.258097
2 1.244461 33.863513
3 1.674541 45.566584
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= 1.674541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450477 12.258099
2 1.244461 33.863519
3 1.674541 45.566572
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.253880789955872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1522 %
Double Excitation Contribution (+/-): 0.1746 % / 0.6733 %
||T1||/||T2|| : 10.8143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.976672 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032754 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021011 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4250 %
Double Excitation Contribution (+/-): 0.3207 % / 1.2543 %
||T1||/||T2|| : 7.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.959290 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034107 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031551 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.025404 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.033201 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.026671 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.039822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3033 %
Double Excitation Contribution (+/-): 0.3991 % / 18.2976 %
||T1||/||T2|| : 2.0853
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 | | 0.871169 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.258866 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.311401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.180337
Printed all double excitations greater than 0.086479
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= 1.244461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450555 12.260216
2 1.244389 33.861538
Converged root to diff. 0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.684032875690860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1590 %
Double Excitation Contribution (+/-): 0.1736 % / 0.6674 %
||T1||/||T2|| : 10.8587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.976791 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032460 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020909 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4522 %
Double Excitation Contribution (+/-): 0.3159 % / 1.2319 %
||T1||/||T2|| : 7.9753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.959730 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.033686 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031266 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.025238 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.032400 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.026427 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.039390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024882
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450702 12.264237
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450702 12.264238
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.477719060876325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1688 %
Double Excitation Contribution (+/-): 0.1723 % / 0.6588 %
||T1||/||T2|| : 10.9230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.976960 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032014 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020758 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.028906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018234
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.503470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0348183968 28.1588409820
2 1.4898643075 40.5412700930
3 1.5026107302 40.8881178983
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.893603140359971
@@ 4 2 -197.438557229595972
@@ 4 3 -197.425810806899847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3187 %
Double Excitation Contribution : 99.6813 %
||T1||/||T2|| : 0.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.038804 |
| 7 6 | 1 1 | 10 | | -0.038804 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.950500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.011291
Printed all double excitations greater than 0.199681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8929 %
Double Excitation Contribution : 2.1071 %
||T1||/||T2|| : 6.8161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.673147 |
| 7 6 | 1 1 | 10 | | -0.673147 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.031713 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031713 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031980 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.031980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9783 %
Double Excitation Contribution : 3.0217 %
||T1||/||T2|| : 5.6651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.676655 |
| 7 6 | 1 1 | 10 | | 0.676655 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.056305 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.037173 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.036846 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.036846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034766
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= 1.502611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.034844 28.159529
2 1.489864 40.541263
3 1.502611 40.888114
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.425810955959122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3188 %
Double Excitation Contribution : 99.6812 %
||T1||/||T2|| : 0.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.038806 |
| 7 6 | 1 1 | 10 | | -0.038806 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.950500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.011292
Printed all double excitations greater than 0.199681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8929 %
Double Excitation Contribution : 2.1071 %
||T1||/||T2|| : 6.8161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.673147 |
| 7 6 | 1 1 | 10 | | -0.673147 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.031713 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031713 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031980 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.031980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9783 %
Double Excitation Contribution : 3.0217 %
||T1||/||T2|| : 5.6651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.676655 |
| 7 6 | 1 1 | 10 | | 0.676655 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.056308 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.037174 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.036846 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.036846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034766
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= 1.489864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.035217 28.169684
2 1.489864 40.541272
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.438557176472642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3193 %
Double Excitation Contribution : 99.6807 %
||T1||/||T2|| : 0.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.038840 |
| 7 6 | 1 1 | 10 | | -0.038840 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.950441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.011301
Printed all double excitations greater than 0.199680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8935 %
Double Excitation Contribution : 2.1065 %
||T1||/||T2|| : 6.8170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.673153 |
| 7 6 | 1 1 | 10 | | -0.673153 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.031703 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031703 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031971 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.031971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029028
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.035217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.047215 28.496167
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.047215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046928 28.488356
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.046928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.046935 28.488543
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.881486804697801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3388 %
Double Excitation Contribution : 99.6612 %
||T1||/||T2|| : 0.0583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.040069 |
| 7 6 | 1 1 | 10 | | -0.040069 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.948709 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.200457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.011642
Printed all double excitations greater than 0.199661
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.490947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9952957931 27.0833762275
2 1.4418571077 39.2349277336
3 1.4899463176 40.5435017006
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.933125744070907
@@ 4 2 -197.486564429423908
@@ 4 3 -197.438475219522644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1301 %
Double Excitation Contribution (+/-): 0.1496 % / 98.7203 %
||T1||/||T2|| : 0.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.072986 |
| 7 6 | 1 1 | 10 | | -0.072986 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.955330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.021261
Printed all double excitations greater than 0.198867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4417 %
Double Excitation Contribution (+/-): 0.1373 % / 0.4211 %
||T1||/||T2|| : 13.3455
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 | | 0.256081 |
| 3 2 | 1 1 | 4 | | 0.256081 |
| 6 7 | 1 1 | 12 | | 0.656899 |
| 7 6 | 1 1 | 10 | | 0.656899 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005453 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004011 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.006021 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009832 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.004624 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004408 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004956 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004428 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004202 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003177 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005453 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004428 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004202 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004956 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.008053 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003927 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005703 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004011 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.006021 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.009832 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.004624 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004408 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003177 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005703 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.008053 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003927 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003064 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003673 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003064 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003673 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003571 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004102 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003571 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003007 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004469 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003007 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004469 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004037 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006535 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004050 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006193 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003372 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003151 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003766 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003361 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009755 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003999 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003798 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004037 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006535 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004050 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007013 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006189 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010742 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003372 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003151 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006788 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007013 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006189 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009755 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003999 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006788 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010742 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006193 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003766 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003361 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003798 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005532 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003182 |
| 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003118 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003896 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005532 |
| 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.003164 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003182 |
| 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.003164 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003896 |
| 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003118 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003390 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003057 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003390 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005096 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013176 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013754 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007913 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010204 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003702 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007623 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003455 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007628 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005096 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006262 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011972 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003868 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003702 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007623 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006262 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011972 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013176 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013754 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003455 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003868 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007628 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007913 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010204 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003074 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003457 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011597 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004247 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005042 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011597 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004247 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003074 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003457 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0725 %
Double Excitation Contribution (+/-): 0.1945 % / 0.7330 %
||T1||/||T2|| : 10.3351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.675076 |
| 7 6 | 1 1 | 10 | | 0.675076 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.027291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019261
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= 1.489946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.995328 27.084249
2 1.441857 39.234919
3 1.489946 40.543489
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.438475691647142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1303 %
Double Excitation Contribution (+/-): 0.1496 % / 98.7201 %
||T1||/||T2|| : 0.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.072992 |
| 7 6 | 1 1 | 10 | | -0.072992 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.955329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.021263
Printed all double excitations greater than 0.198867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4417 %
Double Excitation Contribution (+/-): 0.1373 % / 0.4211 %
||T1||/||T2|| : 13.3455
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 | | 0.256081 |
| 3 2 | 1 1 | 4 | | 0.256081 |
| 6 7 | 1 1 | 12 | | 0.656899 |
| 7 6 | 1 1 | 10 | | 0.656899 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005453 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004011 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.006021 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009832 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.004624 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004408 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004956 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004428 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004202 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003177 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005453 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004428 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004202 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004956 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.008053 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003927 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005703 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004011 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.006021 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.009832 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.004624 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004408 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003177 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005703 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.008053 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003927 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003064 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003673 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003064 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003673 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003571 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004102 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003571 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003007 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004469 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003007 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004469 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004037 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006535 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004050 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006193 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003372 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003151 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003766 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003361 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009755 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003999 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003798 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004037 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006535 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004050 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007013 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006189 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010742 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003372 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003151 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006788 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007013 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006189 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009755 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003999 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006788 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010742 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006193 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003766 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003361 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003798 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005532 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003182 |
| 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003118 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003896 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005532 |
| 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.003164 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003182 |
| 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.003164 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003896 |
| 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003118 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003390 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003057 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003390 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005096 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013176 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013754 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007913 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010204 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003702 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007623 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003455 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007628 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005096 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006262 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011972 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003868 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003702 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007623 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006262 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011972 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013176 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013754 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003455 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003868 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007628 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007913 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010204 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003074 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003457 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011597 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004247 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005042 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011597 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004247 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003074 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003457 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0725 %
Double Excitation Contribution (+/-): 0.1945 % / 0.7330 %
||T1||/||T2|| : 10.3351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.675076 |
| 7 6 | 1 1 | 10 | | 0.675076 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.027292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
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= 1.441857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.996853 27.125738
2 1.441863 39.235077
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.486558933243543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1388 %
Double Excitation Contribution (+/-): 0.1496 % / 98.7115 %
||T1||/||T2|| : 0.1073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.073283 |
| 7 6 | 1 1 | 10 | | -0.073283 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.955100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.021343
Printed all double excitations greater than 0.198858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4422 %
Double Excitation Contribution (+/-): 0.1371 % / 0.4207 %
||T1||/||T2|| : 13.3522
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 | | 0.256041 |
| 3 2 | 1 1 | 4 | | 0.256041 |
| 6 7 | 1 1 | 12 | | 0.656917 |
| 7 6 | 1 1 | 10 | | 0.656917 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005453 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004008 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.006019 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009820 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.004618 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004405 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004956 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004426 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004201 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003176 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005453 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004426 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004201 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004956 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.008049 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003926 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005702 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004008 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.006019 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.009820 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.004618 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004405 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003176 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005702 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.008049 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003926 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003063 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003672 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003063 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003672 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003571 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004101 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003571 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003005 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004464 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003005 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004464 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004038 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006535 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004048 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006193 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003371 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003150 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003765 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003361 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009751 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003997 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003798 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004038 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006535 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004048 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007006 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006185 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010739 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003371 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003150 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006785 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007006 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006185 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009751 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003997 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006785 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010739 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006193 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003765 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003361 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003798 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005530 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003181 |
| 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003118 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003895 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005530 |
| 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.003165 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003181 |
| 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.003165 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003895 |
| 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003118 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003390 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003056 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003390 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005094 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013163 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013742 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007909 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010200 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003700 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007620 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003453 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007622 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005094 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006261 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011965 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003866 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003700 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007620 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006261 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011965 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013163 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013742 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003453 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003866 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007622 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007909 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010200 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003071 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003453 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011583 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004244 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005036 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011583 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004244 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003071 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003453 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002987
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.009449 27.468503
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.009449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.009127 27.459749
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.009127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.009135 27.459971
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.919286137507271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2131 %
Double Excitation Contribution (+/-): 0.1496 % / 98.6373 %
||T1||/||T2|| : 0.1108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.075763 |
| 7 6 | 1 1 | 10 | | -0.075763 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.953292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.022029
Printed all double excitations greater than 0.198783
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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= 1.452498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9755533697 26.5461575601
2 1.3412946796 36.4984848646
3 1.4493526547 39.4388919415
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.952868167433905
@@ 5 2 -197.587126857559099
@@ 5 3 -197.479068882475985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5735 %
Double Excitation Contribution : 3.4265 %
||T1||/||T2|| : 5.3089
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 | | 0.951744 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.102620 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.064011 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196544
Printed all double excitations greater than 0.037022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8221 %
Double Excitation Contribution : 3.1779 %
||T1||/||T2|| : 5.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.691451 |
| 3 7 | 1 1 | 35 | | 0.691451 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.038384 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038384 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047996 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047996 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.050104 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.050104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8357 %
Double Excitation Contribution : 8.1643 %
||T1||/||T2|| : 3.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.600804 |
| 3 7 | 1 1 | 35 | | 0.600804 |
| 5 1 | 1 2 | 7 | | -0.203828 |
| 5 1 | 2 3 | 14 | | -0.332809 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.141872 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.141872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191662
Printed all double excitations greater than 0.057146
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= 1.449353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975556 26.546233
2 1.341294 36.498464
3 1.449356 39.438982
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.479065567071274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5735 %
Double Excitation Contribution : 3.4265 %
||T1||/||T2|| : 5.3089
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 | | 0.951743 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.102619 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.064011 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196544
Printed all double excitations greater than 0.037022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8221 %
Double Excitation Contribution : 3.1779 %
||T1||/||T2|| : 5.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.691451 |
| 3 7 | 1 1 | 35 | | 0.691451 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.038384 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038384 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047996 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047996 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.050104 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.050104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8357 %
Double Excitation Contribution : 8.1643 %
||T1||/||T2|| : 3.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.600805 |
| 3 7 | 1 1 | 35 | | 0.600805 |
| 5 1 | 1 2 | 7 | | -0.203828 |
| 5 1 | 2 3 | 14 | | -0.332809 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.141872 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.141872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191662
Printed all double excitations greater than 0.057146
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= 1.341294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975662 26.549108
2 1.341310 36.498904
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.587111456153508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5815 %
Double Excitation Contribution : 3.4185 %
||T1||/||T2|| : 5.3153
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 | | 0.951755 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.102408 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.063923 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8520 %
Double Excitation Contribution : 3.1480 %
||T1||/||T2|| : 5.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.691571 |
| 3 7 | 1 1 | 35 | | 0.691571 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.038302 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038302 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047926 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047926 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.049081 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.049081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035485
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.975662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975991 26.558076
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.975991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975991 26.558070
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.952430411098845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6055 %
Double Excitation Contribution : 3.3945 %
||T1||/||T2|| : 5.3347
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 | | 0.951785 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.101787 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.063658 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196576
Printed all double excitations greater than 0.036848
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 1.292065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7981058028 21.7175636404
2 1.2271614373 33.3927613593
3 1.2710796066 34.5878355370
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.130315734321670
@@ 5 2 -197.701260099781990
@@ 5 3 -197.657341930516793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3718 %
Double Excitation Contribution (+/-): 0.1364 % / 0.4917 %
||T1||/||T2|| : 12.5775
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 | | 0.974026 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7046 %
Double Excitation Contribution (+/-): 0.1930 % / 2.1024 %
||T1||/||T2|| : 6.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.671058 |
| 3 7 | 1 1 | 35 | | 0.671058 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.089035 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.089035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4477 %
Double Excitation Contribution (+/-): 0.2299 % / 34.3224 %
||T1||/||T2|| : 1.3763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.568132 |
| 3 7 | 1 1 | 35 | | -0.568132 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.399315 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.399315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.161800
Printed all double excitations greater than 0.117562
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= 1.271080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798119 21.717911
2 1.227183 33.393336
3 1.271314 34.594203
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= 1.271314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798118 21.717909
2 1.227183 33.393338
3 1.271312 34.594172
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.657109072010485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3720 %
Double Excitation Contribution (+/-): 0.1364 % / 0.4916 %
||T1||/||T2|| : 12.5793
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 | | 0.974026 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7220 %
Double Excitation Contribution (+/-): 0.1928 % / 2.0852 %
||T1||/||T2|| : 6.5497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.671104 |
| 3 7 | 1 1 | 35 | | 0.671104 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.088586 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.088586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.197709
Printed all double excitations greater than 0.030186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8996 %
Double Excitation Contribution (+/-): 0.2299 % / 33.8705 %
||T1||/||T2|| : 1.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.570058 |
| 3 7 | 1 1 | 35 | | -0.570058 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.396626 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.396626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.162357
Printed all double excitations greater than 0.116791
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= 1.227183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798132 21.718269
2 1.227224 33.394460
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.701197667162404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3720 %
Double Excitation Contribution (+/-): 0.1364 % / 0.4916 %
||T1||/||T2|| : 12.5795
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 | | 0.974027 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7596 %
Double Excitation Contribution (+/-): 0.1925 % / 2.0478 %
||T1||/||T2|| : 6.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.671237 |
| 3 7 | 1 1 | 35 | | 0.671237 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.087604 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.087604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.197747
Printed all double excitations greater than 0.029936
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.798132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798373 21.724822
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.798373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.798369 21.724737
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.130052125564305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3751 %
Double Excitation Contribution (+/-): 0.1359 % / 0.4890 %
||T1||/||T2|| : 12.6102
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 | | 0.974096 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015811
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.489915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8662199109 23.5710428065
2 1.4040079736 38.2050004037
3 1.4677551666 39.9396497633
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.062201626205194
@@ 6 2 -197.524413563521591
@@ 6 3 -197.460666370572454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3733 %
Double Excitation Contribution : 6.6267 %
||T1||/||T2|| : 3.7537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.950543 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080773 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.165486 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.066306 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.075360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193260
Printed all double excitations greater than 0.051485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8770 %
Double Excitation Contribution : 5.1230 %
||T1||/||T2|| : 4.3035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.939721 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.081495 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093569 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.051570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2389 %
Double Excitation Contribution : 90.7611 %
||T1||/||T2|| : 0.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.256894 |
| 5 2 | 1 1 | 7 | | 0.153338 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.907370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.060791
Printed all double excitations greater than 0.190537
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= 1.467755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866228 23.571265
2 1.404012 38.205122
3 1.468233 39.952646
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= 1.468233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866228 23.571263
2 1.404013 38.205124
3 1.468222 39.952363
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.460199185001983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3799 %
Double Excitation Contribution : 6.6201 %
||T1||/||T2|| : 3.7557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.950581 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080755 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.165343 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.066281 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.075339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193267
Printed all double excitations greater than 0.051459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8836 %
Double Excitation Contribution : 5.1164 %
||T1||/||T2|| : 4.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.939736 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.081494 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093486 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.051545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194816
Printed all double excitations greater than 0.045239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4571 %
Double Excitation Contribution : 90.5429 %
||T1||/||T2|| : 0.3232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.261077 |
| 5 2 | 1 1 | 7 | | 0.153306 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.906268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.061505
Printed all double excitations greater than 0.190308
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= 1.404013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866250 23.571849
2 1.404020 38.205323
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.524401694751617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3993 %
Double Excitation Contribution : 6.6007 %
||T1||/||T2|| : 3.7616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.950691 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080704 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.164929 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.066193 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.075253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193287
Printed all double excitations greater than 0.051384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9069 %
Double Excitation Contribution : 5.0931 %
||T1||/||T2|| : 4.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.939855 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.081433 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093066 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.051315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045136
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866432 23.576811
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866432 23.576810
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.061989672223717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5413 %
Double Excitation Contribution : 6.4587 %
||T1||/||T2|| : 3.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.951504 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080332 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.161891 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.065569 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.074647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050828
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.444994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8136320190 22.1400534744
2 1.3832801834 37.6409685409
3 1.3977370680 38.0343603806
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.114789518135410
@@ 6 2 -197.545141353715252
@@ 6 3 -197.530684469174844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6390 %
Double Excitation Contribution (+/-): 0.1816 % / 1.1793 %
||T1||/||T2|| : 8.5133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.973658 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064899 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031789 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024402 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035849 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5388 %
Double Excitation Contribution (+/-): 0.2137 % / 1.2474 %
||T1||/||T2|| : 8.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.940636 |
| 5 2 | 2 1 | 8 | | 0.286581 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.057739 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.036588 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6119 %
Double Excitation Contribution (+/-): 1.2934 % / 73.0947 %
||T1||/||T2|| : 0.5868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.162168 |
| 1 6 | 2 1 | 19 | | 0.429137 |
| 5 2 | 1 1 | 7 | | 0.176512 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.818169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.101216
Printed all double excitations greater than 0.172497
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= 1.397737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813639 22.140254
2 1.383296 37.641392
3 1.398816 38.063715
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= 1.398816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813640 22.140273
2 1.383296 37.641411
3 1.398795 38.063158
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.529626187304530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6417 %
Double Excitation Contribution (+/-): 0.1815 % / 1.1768 %
||T1||/||T2|| : 8.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.973681 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064755 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031759 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024395 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035830 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5845 %
Double Excitation Contribution (+/-): 0.2135 % / 1.2020 %
||T1||/||T2|| : 8.3454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.941206 |
| 5 2 | 2 1 | 8 | | 0.286516 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.053449 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.037258 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0454 %
Double Excitation Contribution (+/-): 1.2870 % / 72.6677 %
||T1||/||T2|| : 0.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.151766 |
| 1 6 | 2 1 | 19 | | 0.437522 |
| 5 2 | 1 1 | 7 | | 0.176371 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.815769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.102069
Printed all double excitations greater than 0.171994
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= 1.383296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813627 22.139919
2 1.383286 37.641118
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.545135852740202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6417 %
Double Excitation Contribution (+/-): 0.1815 % / 1.1768 %
||T1||/||T2|| : 8.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.973681 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064754 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031760 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024395 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035830 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5845 %
Double Excitation Contribution (+/-): 0.2135 % / 1.2020 %
||T1||/||T2|| : 8.3454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.941206 |
| 5 2 | 2 1 | 8 | | 0.286519 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.053450 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.037258 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023795
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813730 22.142712
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813730 22.142714
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.114691755780797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6713 %
Double Excitation Contribution (+/-): 0.1804 % / 1.1483 %
||T1||/||T2|| : 8.6174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.973942 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.063218 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031422 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024316 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035485 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023054
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.489915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8662199109 23.5710428065
2 1.4040079736 38.2050004037
3 1.4677551666 39.9396497633
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.062201626205194
@@ 7 2 -197.524413563521591
@@ 7 3 -197.460666370572454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3733 %
Double Excitation Contribution : 6.6267 %
||T1||/||T2|| : 3.7537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.950543 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080773 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.165486 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.066306 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.075360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193260
Printed all double excitations greater than 0.051485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8770 %
Double Excitation Contribution : 5.1230 %
||T1||/||T2|| : 4.3035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.939721 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.081495 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093569 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.051570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194810
Printed all double excitations greater than 0.045268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2389 %
Double Excitation Contribution : 90.7611 %
||T1||/||T2|| : 0.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.256894 |
| 5 3 | 1 1 | 8 | | 0.153338 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.907370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.060791
Printed all double excitations greater than 0.190537
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= 1.467755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866228 23.571265
2 1.404012 38.205122
3 1.468233 39.952646
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= 1.468233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866228 23.571263
2 1.404013 38.205124
3 1.468222 39.952363
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.460199185001983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3799 %
Double Excitation Contribution : 6.6201 %
||T1||/||T2|| : 3.7557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.950581 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080755 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.165343 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.066281 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.075339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193267
Printed all double excitations greater than 0.051459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8836 %
Double Excitation Contribution : 5.1164 %
||T1||/||T2|| : 4.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.939736 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.081494 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093486 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.051545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194816
Printed all double excitations greater than 0.045239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4571 %
Double Excitation Contribution : 90.5429 %
||T1||/||T2|| : 0.3232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.261077 |
| 5 3 | 1 1 | 8 | | 0.153306 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.906268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.061505
Printed all double excitations greater than 0.190308
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= 1.404013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866250 23.571849
2 1.404020 38.205323
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.524401694751646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3993 %
Double Excitation Contribution : 6.6007 %
||T1||/||T2|| : 3.7616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.950691 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080704 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.164929 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.066193 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.075253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193287
Printed all double excitations greater than 0.051384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9069 %
Double Excitation Contribution : 5.0931 %
||T1||/||T2|| : 4.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.939855 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.081433 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093066 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.051315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045136
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866432 23.576811
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.866432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.866432 23.576810
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.061989672223717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5413 %
Double Excitation Contribution : 6.4587 %
||T1||/||T2|| : 3.8057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.951504 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080332 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.161891 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.065569 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.074647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050828
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.444994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8136320190 22.1400534744
2 1.3832801834 37.6409685409
3 1.3977370680 38.0343603806
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.114789518135410
@@ 7 2 -197.545141353715252
@@ 7 3 -197.530684469174844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6390 %
Double Excitation Contribution (+/-): 0.1816 % / 1.1793 %
||T1||/||T2|| : 8.5133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.973658 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064899 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031789 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024402 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035849 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5388 %
Double Excitation Contribution (+/-): 0.2137 % / 1.2474 %
||T1||/||T2|| : 8.2121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.940636 |
| 5 3 | 2 1 | 9 | | 0.286581 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.057739 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.036588 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6119 %
Double Excitation Contribution (+/-): 1.2934 % / 73.0947 %
||T1||/||T2|| : 0.5868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.162168 |
| 1 7 | 2 1 | 20 | | 0.429137 |
| 5 3 | 1 1 | 8 | | 0.176512 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.818169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.101216
Printed all double excitations greater than 0.172497
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= 1.397737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813639 22.140254
2 1.383296 37.641392
3 1.398816 38.063715
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= 1.398816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813640 22.140273
2 1.383296 37.641411
3 1.398795 38.063158
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.529626187304530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6417 %
Double Excitation Contribution (+/-): 0.1815 % / 1.1768 %
||T1||/||T2|| : 8.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.973681 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064755 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031759 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024395 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035830 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5845 %
Double Excitation Contribution (+/-): 0.2135 % / 1.2020 %
||T1||/||T2|| : 8.3454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.941206 |
| 5 3 | 2 1 | 9 | | 0.286516 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.053449 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.037258 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0454 %
Double Excitation Contribution (+/-): 1.2870 % / 72.6677 %
||T1||/||T2|| : 0.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.151766 |
| 1 7 | 2 1 | 20 | | 0.437522 |
| 5 3 | 1 1 | 8 | | 0.176371 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.815769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.102069
Printed all double excitations greater than 0.171994
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= 1.383296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813627 22.139919
2 1.383286 37.641118
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.545135852740202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6417 %
Double Excitation Contribution (+/-): 0.1815 % / 1.1768 %
||T1||/||T2|| : 8.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.973681 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064754 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031760 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024395 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035830 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5845 %
Double Excitation Contribution (+/-): 0.2135 % / 1.2020 %
||T1||/||T2|| : 8.3454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.941206 |
| 5 3 | 2 1 | 9 | | 0.286519 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.053450 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.037258 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023795
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813730 22.142712
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813730 22.142714
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.114691755780797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6713 %
Double Excitation Contribution (+/-): 0.1804 % / 1.1483 %
||T1||/||T2|| : 8.6174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.973942 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.063218 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031422 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024316 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035485 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023054
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.386360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2696317999 34.5484387126
2 1.3406934243 36.4821238754
3 1.3413036498 36.4987289559
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.658789737218285
@@ 8 2 -197.587728112864653
@@ 8 3 -197.587117887365821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6206 %
Double Excitation Contribution : 93.3794 %
||T1||/||T2|| : 0.2663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.181716 |
| 3 6 | 1 1 | 10 | | -0.181716 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.662462 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.662462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.051461
Printed all double excitations greater than 0.193266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6744 %
Double Excitation Contribution : 8.3256 %
||T1||/||T2|| : 3.3183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.670917 |
| 3 6 | 1 1 | 10 | | 0.670917 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.172611 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.172611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191493
Printed all double excitations greater than 0.057708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8402 %
Double Excitation Contribution : 3.1598 %
||T1||/||T2|| : 5.5360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.691524 |
| 3 6 | 1 1 | 10 | | 0.691524 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.038335 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.038335 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.049482 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.049482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035552
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= 1.341304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270361 34.568280
2 1.340744 36.483489
3 1.341311 36.498916
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.587111028439637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7646 %
Double Excitation Contribution : 93.2354 %
||T1||/||T2|| : 0.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.183688 |
| 3 6 | 1 1 | 10 | | -0.183688 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.661925 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.661925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.052018
Printed all double excitations greater than 0.193117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5508 %
Double Excitation Contribution : 8.4492 %
||T1||/||T2|| : 3.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.670460 |
| 3 6 | 1 1 | 10 | | 0.670460 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.174380 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.174380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191364
Printed all double excitations greater than 0.058135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8519 %
Double Excitation Contribution : 3.1481 %
||T1||/||T2|| : 5.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.691571 |
| 3 6 | 1 1 | 10 | | 0.691572 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.038300 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.038300 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.049083 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.049083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035486
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= 1.340744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270370 34.568524
2 1.340744 36.483502
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.587677482597684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7665 %
Double Excitation Contribution : 93.2335 %
||T1||/||T2|| : 0.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.183714 |
| 3 6 | 1 1 | 10 | | -0.183714 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.661919 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.661919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.052025
Printed all double excitations greater than 0.193115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5492 %
Double Excitation Contribution : 8.4508 %
||T1||/||T2|| : 3.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.670454 |
| 3 6 | 1 1 | 10 | | 0.670454 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.174402 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.174402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.270370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271483 34.598825
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.271483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271466 34.598355
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.656955345501643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9951 %
Double Excitation Contribution : 93.0049 %
||T1||/||T2|| : 0.2742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.186802 |
| 3 6 | 1 1 | 10 | | -0.186802 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.661065 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.661065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.052897
Printed all double excitations greater than 0.192878
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.388975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2699542439 34.5572128607
2 1.3054402564 35.5228363812
3 1.3326473181 36.2631781889
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.658467293197532
@@ 8 2 -197.622981280685707
@@ 8 3 -197.595774219039782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.2849 %
Double Excitation Contribution (+/-): 0.2296 % / 36.4855 %
||T1||/||T2|| : 1.3129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.558810 |
| 3 6 | 1 1 | 10 | | 0.558810 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.411949 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.411949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.159104
Printed all double excitations greater than 0.121186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8000 %
Double Excitation Contribution (+/-): 0.1862 % / 10.0138 %
||T1||/||T2|| : 2.9671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.657121 |
| 3 6 | 1 1 | 10 | | 0.657121 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.213255 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.213255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189526
Printed all double excitations greater than 0.063875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7287 %
Double Excitation Contribution (+/-): 0.2809 % / 0.9904 %
||T1||/||T2|| : 8.8126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.696832 |
| 3 6 | 1 1 | 10 | | -0.696832 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.037577 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.037577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022550
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= 1.332647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270618 34.575274
2 1.305742 35.531040
3 1.332676 36.263960
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.595745485365370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5452 %
Double Excitation Contribution (+/-): 0.2298 % / 35.2251 %
||T1||/||T2|| : 1.3493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.564259 |
| 3 6 | 1 1 | 10 | | 0.564259 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.404634 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.404634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.160680
Printed all double excitations greater than 0.119088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3251 %
Double Excitation Contribution (+/-): 0.1852 % / 10.4897 %
||T1||/||T2|| : 2.8927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.655293 |
| 3 6 | 1 1 | 10 | | 0.655293 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.218512 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.218512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.189024
Printed all double excitations greater than 0.065345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7399 %
Double Excitation Contribution (+/-): 0.2802 % / 0.9800 %
||T1||/||T2|| : 8.8519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.696880 |
| 3 6 | 1 1 | 10 | | -0.696880 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.037010 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.037010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022451
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= 1.305742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270926 34.583651
2 1.305889 35.535037
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= 1.305889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270924 34.583607
2 1.305888 35.535017
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.622533653319920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1361 %
Double Excitation Contribution (+/-): 0.2298 % / 34.6341 %
||T1||/||T2|| : 1.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.566796 |
| 3 6 | 1 1 | 10 | | 0.566796 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.401159 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.401159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.161414
Printed all double excitations greater than 0.118091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0951 %
Double Excitation Contribution (+/-): 0.1847 % / 10.7202 %
||T1||/||T2|| : 2.8584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.654406 |
| 3 6 | 1 1 | 10 | | 0.654406 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.221012 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.221012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.188780
Printed all double excitations greater than 0.066045
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.270924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271315 34.594254
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.271315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271314 34.594202
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.657107957459999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9040 %
Double Excitation Contribution (+/-): 0.2299 % / 33.8660 %
||T1||/||T2|| : 1.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.570078 |
| 3 6 | 1 1 | 10 | | 0.570078 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.396598 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.396598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.162363
Printed all double excitations greater than 0.116783
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.5483618762
Total MP2 energy: -198.9156763941
Total CC2 energy: -198.9170893596
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3178406 | 35.86027 | 289232.567 | 96.18 |
| ^1Ag | 2 | 1.5028900 | 40.89572 | 329846.221 | 98.22 |
| ^1Ag | 3 | 1.6074303 | 43.74040 | 352790.167 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2229320 | 33.27767 | 268402.537 | 99.21 |
| ^3Ag | 2 | 1.3852697 | 37.69511 | 304031.564 | 99.61 |
| ^3Ag | 3 | 1.4453401 | 39.32971 | 317215.493 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5215137 | 14.19111 | 114459.027 | 97.94 |
| ^1B3u | 2 | 1.2773603 | 34.75874 | 280348.184 | 96.77 |
| ^1B3u | 3 | 1.7251172 | 46.94283 | 378619.458 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4527520 | 12.32001 | 99367.572 | 99.33 |
| ^3B3u | 2 | 1.2493146 | 33.99558 | 274192.851 | 98.96 |
| ^3B3u | 3 | 1.6972365 | 46.18415 | 372500.353 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5215137 | 14.19111 | 114459.027 | 97.94 |
| ^1B2u | 2 | 1.2773603 | 34.75874 | 280348.184 | 96.77 |
| ^1B2u | 3 | 1.7251172 | 46.94283 | 378619.458 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4527520 | 12.32001 | 99367.572 | 99.33 |
| ^3B2u | 2 | 1.2493146 | 33.99558 | 274192.851 | 98.96 |
| ^3B2u | 3 | 1.6972365 | 46.18415 | 372500.353 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4916426 | 40.58966 | 327377.703 | 98.29 |
| ^1B1g | 2 | 1.5028906 | 40.89573 | 329846.357 | 97.98 |
| ^1B1g | 3 | 1.7149629 | 46.66651 | 376390.846 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4453405 | 39.32971 | 317215.562 | 99.52 |
| ^3B1g | 2 | 1.4921387 | 40.60316 | 327486.590 | 99.32 |
| ^3B1g | 3 | 1.6936126 | 46.08554 | 371704.988 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9806682 | 26.68534 | 215231.783 | 97.67 |
| ^1B1u | 2 | 1.3427334 | 36.53763 | 294695.906 | 97.97 |
| ^1B1u | 3 | 1.4517062 | 39.50294 | 318612.684 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.8040579 | 21.87953 | 176470.310 | 99.50 |
| ^3B1u | 2 | 1.2335510 | 33.56663 | 270733.156 | 99.49 |
| ^3B1u | 3 | 1.2957326 | 35.25868 | 284380.424 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8780063 | 23.89177 | 192700.113 | 96.96 |
| ^1B2g | 2 | 1.4143206 | 38.48562 | 310407.496 | 97.73 |
| ^1B2g | 3 | 1.4951652 | 40.68551 | 328150.829 | 97.72 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8193207 | 22.29485 | 179820.115 | 99.15 |
| ^3B2g | 2 | 1.3926173 | 37.89505 | 305644.173 | 99.32 |
| ^3B2g | 3 | 1.4514220 | 39.49520 | 318550.312 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8780063 | 23.89177 | 192700.113 | 96.96 |
| ^1B3g | 2 | 1.4143206 | 38.48562 | 310407.496 | 97.73 |
| ^1B3g | 3 | 1.4951652 | 40.68551 | 328150.829 | 97.72 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8193207 | 22.29485 | 179820.115 | 99.15 |
| ^3B3g | 2 | 1.3926173 | 37.89505 | 305644.173 | 99.32 |
| ^3B3g | 3 | 1.4514220 | 39.49520 | 318550.312 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3362808 | 36.36205 | 293279.729 | 98.07 |
| ^1Au | 2 | 1.3427333 | 36.53763 | 294695.898 | 97.97 |
| ^1Au | 3 | 1.8711993 | 50.91792 | 410680.773 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2957323 | 35.25867 | 284380.363 | 99.34 |
| ^3Au | 2 | 1.3367983 | 36.37613 | 293393.307 | 99.23 |
| ^3Au | 3 | 1.8482093 | 50.29233 | 405635.060 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5992488052
2 ^1Ag -197.4141993800
3 ^1Ag -197.3096590715
1 ^3Ag -197.6941574074
2 ^3Ag -197.5318196147
3 ^3Ag -197.4717492147
1 ^1B3u -198.3955756564
2 ^1B3u -197.6397290318
3 ^1B3u -197.1919721605
1 ^3B3u -198.4643373847
2 ^3B3u -197.6677747947
3 ^3B3u -197.2198528525
1 ^1B2u -198.3955756564
2 ^1B2u -197.6397290318
3 ^1B2u -197.1919721605
1 ^3B2u -198.4643373847
2 ^3B2u -197.6677747947
3 ^3B2u -197.2198528525
1 ^1B1g -197.4254467746
2 ^1B1g -197.4141987599
3 ^1B1g -197.2021264641
1 ^3B1g -197.4717488976
2 ^3B1g -197.4249506516
3 ^3B1g -197.2234768025
1 ^1B1u -197.9364211914
2 ^1B1u -197.5743560010
3 ^1B1u -197.4653831436
1 ^3B1u -198.1130314570
2 ^3B1u -197.6835383276
3 ^3B1u -197.6213567949
1 ^1B2g -198.0390830350
2 ^1B2g -197.5027687318
3 ^1B2g -197.4219241562
1 ^3B2g -198.0977686223
2 ^3B2g -197.5244720266
3 ^3B2g -197.4656673293
1 ^1B3g -198.0390830350
2 ^1B3g -197.5027687318
3 ^1B3g -197.4219241562
1 ^3B3g -198.0977686223
2 ^3B3g -197.5244720266
3 ^3B3g -197.4656673293
1 ^1Au -197.5808085773
2 ^1Au -197.5743560363
3 ^1Au -197.0458900581
1 ^3Au -197.6213570742
2 ^3Au -197.5802910814
3 ^3Au -197.0688800211
Total SCF energy: -198.5483618762
Total RSTAR energy: -198.9170893596
Total CCSD energy: -198.9238612857
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1756593 | 31.99132 | 258027.394 | 25.04 |
| ^1Ag | 2 | 1.1759887 | 32.00028 | 258099.687 | 1.29 |
| ^1Ag | 3 | 1.3220289 | 35.97424 | 290151.812 | 86.64 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2140439 | 33.03582 | 266451.838 | 98.97 |
| ^3Ag | 2 | 1.3800826 | 37.55396 | 302893.118 | 99.55 |
| ^3Ag | 3 | 1.4424554 | 39.25121 | 316582.354 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5204726 | 14.16278 | 114230.523 | 97.41 |
| ^1B3u | 2 | 1.2722218 | 34.61892 | 279220.407 | 95.39 |
| ^1B3u | 3 | 1.7180807 | 46.75135 | 377075.125 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4502691 | 12.25245 | 98822.648 | 99.23 |
| ^3B3u | 2 | 1.2436162 | 33.84052 | 272942.215 | 98.69 |
| ^3B3u | 3 | 1.6888863 | 45.95693 | 370667.696 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5204726 | 14.16278 | 114230.523 | 97.41 |
| ^1B2u | 2 | 1.2722218 | 34.61892 | 279220.407 | 95.39 |
| ^1B2u | 3 | 1.7180807 | 46.75135 | 377075.125 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4502691 | 12.25245 | 98822.648 | 99.23 |
| ^3B2u | 2 | 1.2436162 | 33.84052 | 272942.215 | 98.69 |
| ^3B2u | 3 | 1.6888863 | 45.95693 | 370667.696 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1759881 | 32.00026 | 258099.547 | 0.68 |
| ^1B1g | 2 | 1.4900230 | 40.54559 | 327022.236 | 98.06 |
| ^1B1g | 3 | 1.5034696 | 40.91149 | 329973.423 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1441697 | 31.13444 | 251116.224 | 2.52 |
| ^3B1g | 2 | 1.4424555 | 39.25121 | 316582.383 | 99.49 |
| ^3B1g | 3 | 1.4909467 | 40.57072 | 327224.985 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9785373 | 26.62735 | 214764.108 | 96.94 |
| ^1B1u | 2 | 1.3418602 | 36.51387 | 294504.276 | 97.52 |
| ^1B1u | 3 | 1.4524980 | 39.52448 | 318786.456 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7989839 | 21.74146 | 175356.689 | 99.41 |
| ^3B1u | 2 | 1.2296493 | 33.46046 | 269876.817 | 99.25 |
| ^3B1u | 3 | 1.2920653 | 35.15888 | 283575.548 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8677053 | 23.61146 | 190439.292 | 94.74 |
| ^1B2g | 2 | 1.4045922 | 38.22090 | 308272.350 | 96.03 |
| ^1B2g | 3 | 1.4899147 | 40.54264 | 326998.476 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8139116 | 22.14766 | 178632.946 | 98.88 |
| ^3B2g | 2 | 1.3836737 | 37.65168 | 303681.262 | 99.01 |
| ^3B2g | 3 | 1.4449938 | 39.32028 | 317139.482 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8677053 | 23.61146 | 190439.292 | 94.74 |
| ^1B3g | 2 | 1.4045922 | 38.22090 | 308272.350 | 96.03 |
| ^1B3g | 3 | 1.4899147 | 40.54264 | 326998.476 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8139116 | 22.14766 | 178632.946 | 98.88 |
| ^3B3g | 2 | 1.3836737 | 37.65168 | 303681.262 | 99.01 |
| ^3B3g | 3 | 1.4449938 | 39.32028 | 317139.482 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3300402 | 36.19223 | 291910.076 | 88.16 |
| ^1Au | 2 | 1.3418602 | 36.51387 | 294504.276 | 97.52 |
| ^1Au | 3 | 1.3863597 | 37.72477 | 304270.771 | 11.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2920642 | 35.15886 | 283575.316 | 98.62 |
| ^3Au | 2 | 1.3338635 | 36.29627 | 292749.202 | 99.11 |
| ^3Au | 3 | 1.3889748 | 37.79593 | 304844.738 | 12.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7482019645
2 ^1Ag -197.7478725732
3 ^1Ag -197.6018323457
1 ^3Ag -197.7098173698
2 ^3Ag -197.5437786804
3 ^3Ag -197.4814059339
1 ^1B3u -198.4033887204
2 ^1B3u -197.6516394914
3 ^1B3u -197.2057805847
1 ^3B3u -198.4735921658
2 ^3B3u -197.6802450401
3 ^3B3u -197.2349749788
1 ^1B2u -198.4033887204
2 ^1B2u -197.6516394914
3 ^1B2u -197.2057805847
1 ^3B2u -198.4735921658
2 ^3B2u -197.6802450401
3 ^3B2u -197.2349749788
1 ^1B1g -197.7478732120
2 ^1B1g -197.4338383281
3 ^1B1g -197.4203917324
1 ^3B1g -197.7796915729
2 ^3B1g -197.4814057993
3 ^3B1g -197.4329145377
1 ^1B1u -197.9453239998
2 ^1B1u -197.5820010567
3 ^1B1u -197.4713633029
1 ^3B1u -198.1248774158
2 ^3B1u -197.6942120171
3 ^3B1u -197.6317960058
1 ^1B2g -198.0561560167
2 ^1B2g -197.5192690959
3 ^1B2g -197.4339465870
1 ^3B2g -198.1099496887
2 ^3B2g -197.5401876319
3 ^3B2g -197.4788674703
1 ^1B3g -198.0561560167
2 ^1B3g -197.5192690959
3 ^1B3g -197.4339465870
1 ^3B3g -198.1099496887
2 ^3B3g -197.5401876319
3 ^3B3g -197.4788674703
1 ^1Au -197.5938211030
2 ^1Au -197.5820010568
3 ^1Au -197.5375016319
1 ^3Au -197.6317970657
2 ^3Au -197.5899977635
3 ^3Au -197.5348864462
Total SCF energy: -198.5483618762
Total RSTAR energy: -198.9238612857
Total CC3 energy: -198.9284215371
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0469351 | 28.48855 | 229775.699 | 0.64 |
| ^1Ag | 2 | 1.0633901 | 28.93632 | 233387.143 | 8.98 |
| ^1Ag | 3 | 1.3084851 | 35.60569 | 287179.290 | 89.74 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2145827 | 33.05048 | 266570.096 | 98.87 |
| ^3Ag | 2 | 1.3795727 | 37.54008 | 302781.197 | 99.51 |
| ^3Ag | 3 | 1.4418602 | 39.23501 | 316451.729 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5206656 | 14.16803 | 114272.883 | 97.20 |
| ^1B3u | 2 | 1.2728958 | 34.63726 | 279368.332 | 94.53 |
| ^1B3u | 3 | 1.7070678 | 46.45168 | 374658.069 | 62.56 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4507025 | 12.26424 | 98917.759 | 99.17 |
| ^3B3u | 2 | 1.2443887 | 33.86154 | 273111.740 | 98.45 |
| ^3B3u | 3 | 1.6745407 | 45.56657 | 367519.210 | 81.30 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5206656 | 14.16803 | 114272.883 | 97.20 |
| ^1B2u | 2 | 1.2728958 | 34.63726 | 279368.332 | 94.53 |
| ^1B2u | 3 | 1.7070678 | 46.45168 | 374658.069 | 62.56 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4507025 | 12.26424 | 98917.759 | 99.17 |
| ^3B2u | 2 | 1.2443887 | 33.86154 | 273111.740 | 98.45 |
| ^3B2u | 3 | 1.6745407 | 45.56657 | 367519.210 | 81.30 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0469347 | 28.48854 | 229775.612 | 0.34 |
| ^1B1g | 2 | 1.4898644 | 40.54127 | 326987.428 | 97.89 |
| ^1B1g | 3 | 1.5026106 | 40.88811 | 329784.900 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0091354 | 27.45997 | 221479.618 | 1.21 |
| ^3B1g | 2 | 1.4418626 | 39.23508 | 316452.261 | 99.44 |
| ^3B1g | 3 | 1.4899458 | 40.54349 | 327005.312 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9759911 | 26.55807 | 214205.291 | 96.61 |
| ^1B1u | 2 | 1.3413101 | 36.49890 | 294383.533 | 96.85 |
| ^1B1u | 3 | 1.4493560 | 39.43898 | 318096.864 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7983694 | 21.72474 | 175221.831 | 99.38 |
| ^3B1u | 2 | 1.2272239 | 33.39446 | 269344.504 | 97.76 |
| ^3B1u | 3 | 1.2713125 | 34.59417 | 279020.832 | 65.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8664319 | 23.57681 | 190159.812 | 93.54 |
| ^1B2g | 2 | 1.4040198 | 38.20532 | 308146.734 | 94.91 |
| ^1B2g | 3 | 1.4682224 | 39.95236 | 322237.557 | 9.46 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8137298 | 22.14271 | 178593.042 | 98.67 |
| ^3B2g | 2 | 1.3832857 | 37.64112 | 303596.113 | 98.58 |
| ^3B2g | 3 | 1.3987953 | 38.06316 | 307000.091 | 26.05 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8664319 | 23.57681 | 190159.812 | 93.54 |
| ^1B3g | 2 | 1.4040198 | 38.20532 | 308146.734 | 94.91 |
| ^1B3g | 3 | 1.4682224 | 39.95236 | 322237.557 | 9.46 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8137298 | 22.14271 | 178593.042 | 98.67 |
| ^3B3g | 2 | 1.3832857 | 37.64112 | 303596.113 | 98.58 |
| ^3B3g | 3 | 1.3987953 | 38.06316 | 307000.091 | 26.05 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2714662 | 34.59836 | 279054.571 | 7.00 |
| ^1Au | 2 | 1.3407441 | 36.48350 | 294259.304 | 91.55 |
| ^1Au | 3 | 1.3413105 | 36.49892 | 294383.627 | 96.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2713136 | 34.59420 | 279021.077 | 65.90 |
| ^3Au | 2 | 1.3058879 | 35.53502 | 286609.259 | 89.10 |
| ^3Au | 3 | 1.3326761 | 36.26396 | 292488.582 | 98.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8814864093
2 ^1Ag -197.8650314602
3 ^1Ag -197.6199364006
1 ^3Ag -197.7138387983
2 ^3Ag -197.5488488818
3 ^3Ag -197.4865613539
1 ^1B3u -198.4077559692
2 ^1B3u -197.6555257448
3 ^1B3u -197.2213537538
1 ^3B3u -198.4777190609
2 ^3B3u -197.6840328757
3 ^3B3u -197.2538807900
1 ^1B2u -198.4077559692
2 ^1B2u -197.6555257448
3 ^1B2u -197.2213537538
1 ^3B2u -198.4777190609
2 ^3B2u -197.6840328757
3 ^3B2u -197.2538807900
1 ^1B1g -197.8814868047
2 ^1B1g -197.4385571765
3 ^1B1g -197.4258109560
1 ^3B1g -197.9192861375
2 ^3B1g -197.4865589332
3 ^3B1g -197.4384756916
1 ^1B1u -197.9524304111
2 ^1B1u -197.5871114562
3 ^1B1u -197.4790655671
1 ^3B1u -198.1300521256
2 ^3B1u -197.7011976672
3 ^3B1u -197.6571090720
1 ^1B2g -198.0619896722
2 ^1B2g -197.5244016948
3 ^1B2g -197.4601991850
1 ^3B2g -198.1146917558
2 ^3B2g -197.5451358527
3 ^3B2g -197.5296261873
1 ^1B3g -198.0619896722
2 ^1B3g -197.5244016948
3 ^1B3g -197.4601991850
1 ^3B3g -198.1146917558
2 ^3B3g -197.5451358527
3 ^3B3g -197.5296261873
1 ^1Au -197.6569553455
2 ^1Au -197.5876774826
3 ^1Au -197.5871110284
1 ^3Au -197.6571079575
2 ^3Au -197.6225336533
3 ^3Au -197.5957454854
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2085.819 391.434
Date and time (Linux) : Wed Oct 9 09:51:55 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 46 seconds
Total wall time used in DALTON: 6 minutes 31 seconds
Date and time (Linux) : Wed Oct 9 09:51:55 2019
Host name : nazare089.cluster
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