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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-11.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 09:56:26 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.55000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
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: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.218657 0.000000 1.000000 0.000000
IC 3.218657 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 157015.48 MHz ( 5.237473 cm-1)
@ Nuclear repulsion energy : 73.636363636364 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
-26.697100 -2.324710 -0.502269
Huckel EHT eigenvalues for symmetry : 2
-1.035475
Huckel EHT eigenvalues for symmetry : 3
-1.035475
Huckel EHT eigenvalues for symmetry : 5
-26.497319 -1.208242 -0.140761
Huckel EHT eigenvalues for symmetry : 6
-0.424525
Huckel EHT eigenvalues for symmetry : 7
-0.424525
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:56:26 2019
Host name : nazare070.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
-Implicit frozen core calculation
-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 -191.898475340 7.56D+00 -1.92D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.912606
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -193.648928794 1.94D+00 -1.75D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.899051
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -193.806701117 7.72D-01 -1.58D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.920864
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -193.825826252 8.34D-02 -1.91D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.914868
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -193.826359185 1.42D-02 -5.33D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.915000
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -193.826370234 8.71D-04 -1.10D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.914935
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -193.826370274 1.64D-04 -3.96D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.914939
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -193.826370275 7.95D-06 -8.20D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.914938
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -193.826370275 5.53D-07 -3.30D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -193.826370274606 5.53D-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 -26.71646244 -3.17150291 -1.21964654 1.05743754 1.48107648
3.03158677 5.00915409 7.54953623
2 B3u -1.69557403 0.98467574 4.06129937
3 B2u -1.69557403 0.98467574 4.06129937
4 B1g 3.03158677
5 B1u -26.62906293 -1.19855929 0.85666390 2.76173870 3.56085183
4.68801702 8.95782097 10.33880750
6 B2g -0.11502287 1.59474994 6.38712621
7 B3g -0.11502287 1.59474994 6.38712621
8 Au 4.68801702
E(LUMO) : 0.85666390 au (symmetry 5)
- E(HOMO) : -0.11502287 au (symmetry 7)
------------------------------------------
gap : 0.97168678 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -193.826370274606
@ Nuclear repulsion: 73.636363636364
@ Electronic energy: -267.462733910970
@ Final gradient norm: 0.000000552620
Date and time (Linux) : Wed Oct 9 09:56:26 2019
Host name : nazare070.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 0.7029 -0.0963 0.0422 -0.0894 0.3246 0.0000 -0.4635
2 F :s 0.0029 0.5708 0.3427 -0.3264 1.4187 0.0000 -0.9100
3 F :s 0.0011 -0.2175 0.1390 -0.0142 -1.8116 -0.0000 0.9184
4 F :pz -0.0107 -0.4974 0.6872 0.4102 0.4358 0.0000 0.0831
5 F :pz 0.0059 0.2247 -0.1957 -1.5118 -0.1716 0.0000 -0.7842
6 F :dxx -0.0020 -0.0156 0.0140 0.0023 0.0897 -0.3020 -0.3542
7 F :dyy -0.0020 -0.0156 0.0140 0.0023 0.0897 0.3020 -0.3542
8 F :dzz 0.0017 0.0421 -0.0400 -0.0117 0.1480 -0.0000 0.4574
Orbital 8
1 F :s 0.8577
2 F :s 4.1273
3 F :s -1.8063
4 F :pz 0.1467
5 F :pz 0.0603
6 F :dxx -0.4737
7 F :dyy -0.4737
8 F :dzz -0.9516
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7435 -0.6537 0.5457
2 F :px -0.2338 0.9067 -0.3712
3 F :dxz -0.0553 0.0642 0.6490
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7435 -0.6537 0.5457
2 F :py -0.2338 0.9067 -0.3712
3 F :dyz -0.0553 0.0642 0.6490
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6040
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7166 -0.0093 -0.0750 -0.5392 -0.3184 -0.0000 0.6393
2 F :s 0.0283 0.5868 0.1098 -1.8714 -1.5619 -0.0000 3.7080
3 F :s -0.0119 0.3085 7.8646 11.5923 8.1924 0.0000 4.6609
4 F :pz -0.0183 0.3925 0.1359 -0.9309 0.2994 -0.0000 -1.2780
5 F :pz 0.0077 -0.1336 -3.2890 -2.6427 -2.4547 -0.0000 -1.2847
6 F :dxx -0.0016 0.0073 -0.0240 -0.0149 -0.2238 -0.4457 -0.7781
7 F :dyy -0.0016 0.0073 -0.0240 -0.0149 -0.2238 0.4457 -0.7781
8 F :dzz 0.0014 -0.0127 -0.0102 -0.1506 0.2573 0.0000 -0.2685
Orbital 8
1 F :s -1.6121
2 F :s -4.4881
3 F :s 7.4803
4 F :pz 3.0184
5 F :pz -2.6806
6 F :dxx -0.1096
7 F :dyy -0.1096
8 F :dzz -0.8853
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7859 -0.9684 1.4577
2 F :px 0.5126 2.0302 -0.1544
3 F :dxz 0.0273 -0.1289 -1.4407
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7859 -0.9684 1.4577
2 F :py 0.5126 2.0302 -0.1544
3 F :dyz 0.0273 -0.1289 -1.4407
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.8914
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:56:26 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.7165
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.6291
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -194.1413353194452043
Iter. 1: Coupled cluster CC2 energy : -194.1412588472907714
Iter. 2: Coupled cluster CC2 energy : -194.1422169682434173
Iter. 3: Coupled cluster CC2 energy : -194.1423064919679291
Iter. 4: Coupled cluster CC2 energy : -194.1423031045984828
Iter. 5: Coupled cluster CC2 energy : -194.1423031800952970
Iter. 6: Coupled cluster CC2 energy : -194.1423031867039128
CC2 energy converged to within 0.10D-07 is -194.142303186704
Final 2-norm of the CC vector function: 5.42534133D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -193.8263702746
Total MP2 energy: -194.1413353194
Total CC2 energy: -194.1423031867
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no.619
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2071805201 32.8490529444
2 1.3944752024 37.9456005030
3 1.6073948391 43.7394385442
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.935122666562279
@@ 1 2 -192.747827984333895
@@ 1 3 -192.534908347592761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2656 %
Double Excitation Contribution : 0.7344 %
||T1||/||T2|| : 11.6262
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 | 21 | | 0.703899 |
| 7 7 | 1 1 | 23 | | -0.703899 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.003792 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | 0.005188 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.003792 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | -0.005188 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | -0.005147 |
| 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | -0.004943 |
| 7 2 7 2 | 2 1 1 1 | 24 11 | 287 | 0.004394 |
| 6 3 6 3 | 2 1 1 1 | 22 13 | 244 | -0.004394 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | 0.005147 |
| 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | 0.004943 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.007127 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.007125 |
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.013434 |
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.008045 |
| 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | 0.005076 |
| 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | -0.005076 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.013433 |
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | 0.008045 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 358 | 0.004364 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.008347 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.005909 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004511 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.003757 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.008543 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.005082 |
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.005238 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.008632 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.005018 |
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.005165 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.005077 |
| 6 6 5 5 | 2 1 1 1 | 12 11 | 377 | -0.003444 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.003536 |
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.004587 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.006205 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.010263 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.003456 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.003435 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.005772 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006592 |
| 5 5 6 6 | 3 3 1 1 | 15 15 | 420 | 0.004179 |
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.006192 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 548 | -0.004365 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | -0.008347 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.005908 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004511 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | -0.008632 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.005018 |
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.005165 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.003757 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.008543 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.005082 |
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.005238 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | 0.005077 |
| 7 7 5 5 | 2 1 1 1 | 12 11 | 567 | 0.003444 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | -0.010263 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.003536 |
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | -0.004587 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | -0.006205 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.003455 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.003435 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | 0.005772 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006592 |
| 5 5 7 7 | 3 3 1 1 | 16 16 | 626 | -0.004179 |
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.006192 |
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | -0.004612 |
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | -0.004960 |
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | 0.004612 |
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | 0.004960 |
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | -0.005746 |
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | 0.005746 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.007606 |
| 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | 0.003699 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.006055 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.007197 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.007606 |
| 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | -0.003699 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.006055 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | 0.007197 |
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005207 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | 0.004866 |
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | -0.004200 |
| 2 5 6 1 | 1 3 1 2 | 22 9 | 986 | -0.003592 |
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005207 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | -0.004866 |
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | 0.004200 |
| 3 5 7 1 | 1 3 1 2 | 24 9 | 1031 | 0.003592 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.014351 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.010518 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | 990 | 0.007802 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.007489 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.012157 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.014441 |
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.014351 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | -0.010518 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.012158 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | -0.014441 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | 1037 | -0.007802 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | -0.007489 |
| 2 1 6 5 | 1 1 1 1 | 22 17 | 994 | 0.003884 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.007899 |
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.005342 |
| 3 1 7 5 | 1 1 1 1 | 24 17 | 1039 | -0.003884 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.007899 |
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.005342 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.008637 |
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.012132 |
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005698 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.008216 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.008216 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.008637 |
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.012132 |
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.005698 |
| 5 6 2 1 | 4 1 1 2 | 8 3 | 1102 | -0.003472 |
| 8 6 3 1 | 1 1 1 2 | 11 3 | 1129 | 0.003519 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.006475 |
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.004054 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | 0.003922 |
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | 0.006857 |
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.004307 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.004986 |
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.006249 |
| 8 7 2 1 | 1 1 1 2 | 5 3 | 1274 | -0.003519 |
| 5 7 3 1 | 4 1 1 2 | 9 3 | 1300 | -0.003472 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | -0.006475 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | -0.003922 |
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | -0.006857 |
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.004054 |
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.004307 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.004984 |
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | -0.006249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.003428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6226 %
Double Excitation Contribution : 1.3774 %
||T1||/||T2|| : 8.4617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.213769 |
| 5 5 | 1 1 | 15 | | 0.416616 |
| 6 6 | 1 1 | 21 | | 0.606188 |
| 7 7 | 1 1 | 23 | | 0.606188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | 0.005144 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | 0.007898 |
| 2 1 2 1 | 1 1 1 2 | 11 6 | 61 | -0.006565 |
| 3 1 3 1 | 1 1 1 2 | 13 6 | 84 | -0.006564 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.016652 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.014980 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | -0.007842 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.007842 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | 89 | 0.004814 |
| 5 2 5 2 | 1 1 1 1 | 15 11 | 116 | -0.011039 |
| 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | -0.005178 |
| 5 3 5 3 | 1 1 1 1 | 15 13 | 118 | -0.011039 |
| 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | -0.005178 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.015403 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | 135 | -0.005884 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.017189 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.017189 |
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.012869 |
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.007037 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | -0.020503 |
| 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | -0.005529 |
| 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | -0.005529 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.012868 |
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | -0.007037 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 358 | 0.006672 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.010112 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.009886 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.010679 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.010194 |
| 5 1 6 2 | 1 1 1 1 | 13 5 | 383 | 0.007434 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.011929 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.010194 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.011929 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.005209 |
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.006036 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.007851 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.007851 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.009593 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.006842 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.010106 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.013051 |
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.005580 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | 484 | 0.013051 |
| 8 5 7 6 | 1 3 1 1 | 19 15 | 486 | -0.005580 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 548 | 0.006672 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | 0.010112 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | 0.009886 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | 0.010679 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | 0.010194 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | 0.011929 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | 0.010194 |
| 5 1 7 3 | 1 1 1 1 | 14 6 | 587 | 0.007434 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | 0.011929 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | -0.005208 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | 0.007851 |
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | 0.006036 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | 0.007851 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | 594 | 0.013051 |
| 5 8 7 6 | 3 1 1 1 | 16 13 | 623 | -0.005580 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.009599 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.006842 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | -0.010106 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | 0.013051 |
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | -0.005580 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.008410 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.007610 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.007290 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.007864 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | -0.007290 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.007864 |
| 1 5 5 1 | 1 1 1 2 | 17 7 | 889 | 0.007205 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | 0.013346 |
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.006310 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.007971 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | 1006 | 0.013081 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | 0.006147 |
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | 0.006310 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.007971 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | 1053 | 0.013081 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.006147 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.013989 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | 864 | -0.022289 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.010902 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | 990 | 0.011843 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.007820 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.009932 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.006576 |
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | -0.013989 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | 0.010902 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.009932 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | 0.006576 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | 1037 | 0.011843 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | 0.007820 |
| 1 1 5 5 | 1 1 1 1 | 17 17 | 899 | 0.005040 |
| 1 1 5 5 | 2 1 1 1 | 18 17 | 916 | 0.006405 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.012245 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | -0.012245 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.007203 |
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.014243 |
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005152 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.006124 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.012247 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | -0.012246 |
| 3 2 7 6 | 2 2 1 1 | 25 23 | 1069 | 0.008278 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.007205 |
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | -0.014243 |
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | 0.005152 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.007516 |
| 1 5 6 2 | 2 1 1 1 | 15 5 | 1181 | 0.004754 |
| 1 5 6 2 | 3 1 1 1 | 16 5 | 1196 | -0.004705 |
| 4 5 7 2 | 1 1 1 1 | 19 5 | 1247 | 0.004705 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.004928 |
| 1 1 6 6 | 3 1 1 1 | 16 14 | 1205 | -0.005030 |
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.007034 |
| 4 1 7 6 | 1 1 1 1 | 19 14 | 1256 | 0.005030 |
| 4 1 7 6 | 1 2 1 1 | 19 15 | 1257 | 0.007034 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | 0.007516 |
| 4 5 6 3 | 1 1 1 1 | 14 6 | 1358 | 0.004705 |
| 1 5 7 3 | 2 1 1 1 | 16 6 | 1387 | 0.004754 |
| 1 5 7 3 | 3 1 1 1 | 17 6 | 1403 | 0.004705 |
| 1 4 7 6 | 1 1 1 1 | 15 14 | 1380 | 0.005030 |
| 1 4 7 6 | 2 1 1 1 | 16 14 | 1395 | 0.007034 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.004928 |
| 1 1 7 7 | 3 1 1 1 | 17 15 | 1412 | 0.005030 |
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | 0.007034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.004695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9643 %
Double Excitation Contribution : 3.0357 %
||T1||/||T2|| : 5.6516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.869861 |
| 6 6 | 1 1 | 21 | | 0.276698 |
| 7 7 | 1 1 | 23 | | 0.276697 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | -0.036074 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.060215 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.060215 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.049444 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.049448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034847
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0954698613 29.8092512862
2 1.1539914903 31.4017058170
3 1.4842580703 40.3887166174
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.046833325408159
@@ 1 2 -192.988311696423466
@@ 1 3 -192.658045116414883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7883 %
Double Excitation Contribution (+/-): 0.0878 % / 0.1239 %
||T1||/||T2|| : 21.7091
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 | 21 | | 0.689873 |
| 7 7 | 1 1 | 23 | | 0.689873 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.002696 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | 0.002860 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.002696 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | 0.002860 |
| 5 2 5 2 | 1 1 1 1 | 15 11 | (+) 116 | 0.002036 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.006423 |
| 6 2 6 2 | 2 1 1 1 | 22 11 | (-) 242 | 0.002725 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002964 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.003232 |
| 7 2 7 2 | 2 1 1 1 | 24 11 | (-) 287 | 0.002255 |
| 5 3 5 3 | 1 1 1 1 | 15 13 | (+) 118 | 0.002036 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.003232 |
| 6 3 6 3 | 2 1 1 1 | 22 13 | (-) 244 | 0.002255 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.006423 |
| 7 3 7 3 | 2 1 1 1 | 24 13 | (-) 289 | 0.002725 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002964 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | 0.004490 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.002579 |
| 6 5 6 5 | 1 4 1 1 | 21 18 | (+) 228 | 0.001911 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | 0.004490 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.002579 |
| 7 5 7 5 | 1 4 1 1 | 23 18 | (+) 271 | -0.001911 |
| 6 6 6 6 | 2 1 1 1 | 22 21 | (-) 252 | 0.002582 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.008642 |
| 7 6 7 6 | 2 1 1 1 | 24 21 | (+) 297 | -0.002644 |
| 7 6 7 6 | 2 1 1 1 | 24 21 | (-) 297 | 0.002446 |
| 7 6 7 6 | 1 2 1 1 | 23 22 | (+) 275 | -0.002644 |
| 7 6 7 6 | 1 2 1 1 | 23 22 | (-) 275 | -0.002446 |
| 7 6 7 6 | 2 2 1 1 | 24 22 | (+) 298 | 0.001904 |
| 7 7 7 7 | 2 1 1 1 | 24 23 | (-) 299 | 0.002582 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 358 | -0.001880 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003623 |
| 5 2 6 1 | 3 2 1 1 | 15 2 | (+) 407 | 0.001980 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.002672 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.003232 |
| 5 2 6 1 | 3 2 1 2 | 15 4 | (+) 409 | -0.002162 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | -0.004225 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (+) 362 | -0.002586 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.003632 |
| 5 1 6 2 | 3 3 1 1 | 15 7 | (-) 412 | -0.002358 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (+) 365 | 0.002586 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.003632 |
| 5 4 6 3 | 3 1 1 1 | 15 10 | (-) 415 | 0.002358 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | 0.002052 |
| 5 6 6 5 | 3 1 1 1 | 15 11 | (-) 416 | -0.003275 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004424 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (+) 482 | 0.001911 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004424 |
| 8 5 7 6 | 1 4 1 1 | 19 16 | (+) 487 | -0.002991 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 548 | -0.001880 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003623 |
| 5 3 7 1 | 3 2 1 1 | 16 2 | (+) 612 | 0.001980 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.002672 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.003232 |
| 5 3 7 1 | 3 2 1 2 | 16 4 | (+) 614 | -0.002162 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (+) 550 | 0.002586 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.003632 |
| 5 4 7 2 | 3 1 1 1 | 16 5 | (-) 615 | 0.002358 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | -0.004225 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (+) 553 | 0.002586 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.003632 |
| 5 1 7 3 | 3 3 1 1 | 16 8 | (-) 618 | 0.002358 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (+) 579 | 0.001911 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004424 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | 0.002052 |
| 5 7 7 5 | 3 1 1 1 | 16 11 | (-) 621 | -0.003275 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004424 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | -0.002875 |
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002744 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | -0.002875 |
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002744 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | (+) 827 | -0.002216 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | (-) 827 | 0.003517 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.002715 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.003270 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.003478 |
| 6 5 2 1 | 1 3 1 2 | 13 9 | (+) 833 | 0.002377 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | (+) 854 | -0.002216 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | (-) 854 | 0.003517 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.002715 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.003270 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.003478 |
| 7 5 3 1 | 1 3 1 2 | 15 9 | (+) 860 | 0.002377 |
| 2 5 6 1 | 1 3 1 1 | 22 3 | (-) 980 | -0.002209 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.003209 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.001989 |
| 2 5 6 1 | 2 2 1 2 | 23 8 | (-) 1007 | 0.001860 |
| 3 5 7 1 | 1 3 1 1 | 24 3 | (-) 1025 | -0.002209 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.003209 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.001989 |
| 3 5 7 1 | 2 2 1 2 | 25 8 | (-) 1054 | 0.001860 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.009109 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | 0.004759 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.006155 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.008062 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.005218 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.006712 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | 0.004759 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.005218 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.006712 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.006155 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.008062 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | (+) 995 | -0.003967 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | (-) 995 | 0.003381 |
| 2 1 6 5 | 2 2 1 1 | 23 18 | (-) 1017 | -0.002652 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | (+) 1040 | -0.003967 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | (-) 1040 | 0.003381 |
| 3 1 7 5 | 2 2 1 1 | 25 18 | (-) 1064 | -0.002652 |
| 2 2 6 6 | 2 1 1 1 | 23 22 | (-) 1021 | -0.003775 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.002378 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | (+) 1068 | -0.004197 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | (-) 1068 | -0.003436 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | (+) 1045 | -0.004197 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | (-) 1045 | 0.003436 |
| 3 2 7 6 | 2 2 1 1 | 25 23 | (+) 1069 | 0.003807 |
| 3 3 7 7 | 2 1 1 1 | 25 24 | (-) 1070 | -0.003775 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002978 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.001862 |
| 1 6 6 1 | 3 1 1 2 | 16 3 | (-) 1194 | -0.003046 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.001862 |
| 4 6 7 1 | 1 1 1 2 | 19 3 | (-) 1245 | 0.003046 |
| 4 1 7 6 | 1 3 1 1 | 19 16 | (+) 1258 | -0.002506 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002978 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.001862 |
| 4 7 6 1 | 1 1 1 2 | 14 3 | (-) 1355 | 0.003046 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.001862 |
| 1 7 7 1 | 3 1 1 2 | 17 3 | (-) 1400 | 0.003046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199788
Printed all double excitations greater than 0.001841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7363 %
Double Excitation Contribution (+/-): 0.0847 % / 0.1791 %
||T1||/||T2|| : 19.4461
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 | 21 | | -0.704090 |
| 7 7 | 1 1 | 23 | | 0.704090 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.010397 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | 0.011030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.010271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2334 %
Double Excitation Contribution (+/-): 0.2282 % / 0.5384 %
||T1||/||T2|| : 11.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.353415 |
| 5 5 | 1 1 | 15 | | 0.905857 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.020132 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.028130 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.020132 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.028130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017511
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5493936600 14.9497619652
2 1.6535378788 44.9950545259
3 2.1643321224 58.8944729408
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.592909526687663
@@ 2 2 -192.488765307896927
@@ 2 3 -191.977971064296980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0880 %
Double Excitation Contribution : 1.9120 %
||T1||/||T2|| : 7.1625
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 | 13 | | 0.989487 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.028809 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.064913 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056954 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.043647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0380 %
Double Excitation Contribution : 1.9620 %
||T1||/||T2|| : 7.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.983728 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.045055 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.045428 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.043874 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035550 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033505 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2471 %
Double Excitation Contribution : 5.7529 %
||T1||/||T2|| : 4.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.963387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.082497 |
| 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.071770 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.113920 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.089507 |
| 1 1 6 5 | 2 2 1 1 | 15 18 | 1003 | -0.049908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194162
Printed all double excitations greater than 0.047970
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5176770963 14.0867103646
2 1.6154054879 43.9574193873
3 2.1425304874 58.3012202743
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.624626090386187
@@ 2 2 -192.526897698759910
@@ 2 3 -191.999772699299626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3827 %
Double Excitation Contribution (+/-): 0.1991 % / 0.4182 %
||T1||/||T2|| : 12.6888
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 | 13 | | 0.994745 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.030297 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025701 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 43.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4172 %
Double Excitation Contribution (+/-): 0.1519 % / 0.4309 %
||T1||/||T2|| : 13.0608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.984166 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.015757 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.023356 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (+) 71 | -0.016937 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.021552 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.017128 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016383 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3479 %
Double Excitation Contribution (+/-): 0.4406 % / 1.2115 %
||T1||/||T2|| : 7.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.939647 |
| 6 5 | 1 1 | 11 | | -0.298182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 117 | 0.038545 |
| 1 1 2 1 | 1 2 1 2 | 5 7 | (+) 119 | -0.030611 |
| 1 1 2 1 | 1 2 1 2 | 5 7 | (-) 119 | 0.034583 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.048202 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.032041 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.036737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025706
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5493936894 14.9497627651
2 1.6535378111 44.9950526829
3 2.1643328368 58.8944923812
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.592909497292794
@@ 3 2 -192.488765375626627
@@ 3 3 -191.977970349874312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0880 %
Double Excitation Contribution : 1.9120 %
||T1||/||T2|| : 7.1625
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 | 14 | | 0.989487 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.043648 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056955 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.064913 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.028809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0380 %
Double Excitation Contribution : 1.9620 %
||T1||/||T2|| : 7.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.983728 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.043875 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.045428 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.045055 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035550 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033666 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2496 %
Double Excitation Contribution : 5.7504 %
||T1||/||T2|| : 4.0485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.963400 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.071769 |
| 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.082496 |
| 7 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.049906 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.089532 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.113796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194164
Printed all double excitations greater than 0.047960
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5176770548 14.0867092335
2 1.6154053766 43.9574163586
3 2.1425312015 58.3012397067
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.624626131953733
@@ 3 2 -192.526897810063645
@@ 3 3 -191.999771985171833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3827 %
Double Excitation Contribution (+/-): 0.1991 % / 0.4182 %
||T1||/||T2|| : 12.6888
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 | 14 | | 0.994745 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028036 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.030297 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 43.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4172 %
Double Excitation Contribution (+/-): 0.1519 % / 0.4309 %
||T1||/||T2|| : 13.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.984166 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.016938 |
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.021552 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.015758 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.023356 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.017128 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016469 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3481 %
Double Excitation Contribution (+/-): 0.4405 % / 1.2114 %
||T1||/||T2|| : 7.7160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.939610 |
| 7 5 | 1 1 | 11 | | 0.298287 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 8 8 | (+) 141 | 0.030611 |
| 1 1 3 1 | 3 3 1 2 | 8 8 | (-) 141 | -0.034582 |
| 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 143 | -0.038544 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.036668 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.048278 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.032032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025705
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.271
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1932247425 32.4692969171
2 1.2071805492 32.8490537350
3 1.9434098947 52.8828733225
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.949078444201689
@@ 4 2 -192.935122637506652
@@ 4 3 -192.198893291991254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.4693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1953 %
Double Excitation Contribution : 0.8047 %
||T1||/||T2|| : 11.1029
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 | 10 | | 0.703175 |
| 7 6 | 1 1 | 8 | | -0.703175 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004678 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008290 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.005927 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004495 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008621 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.003752 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008621 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005053 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005053 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005208 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005208 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004678 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.008290 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.003752 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008621 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008621 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | -0.004566 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010234 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010234 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005927 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004495 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005053 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005053 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005208 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005208 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010234 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | 0.004566 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010234 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006570 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004498 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006570 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006189 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004498 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006570 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006570 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006189 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006189 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006189 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004599 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.004940 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.004940 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004599 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005728 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.011945 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.004348 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.011945 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | 0.005850 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004599 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | 0.004266 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | 0.006523 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.007073 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | 0.005078 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.003760 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005728 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.005158 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004940 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005728 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004599 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.003760 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.005158 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004940 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005728 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.011945 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.004348 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.011945 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.007073 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | -0.005078 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.006523 |
| 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | -0.004266 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | -0.005850 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006424 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.003905 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.003905 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006833 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006833 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006424 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004288 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.003905 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006833 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.003905 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006833 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004288 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006212 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006212 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006212 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006212 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006013 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.010420 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.003689 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010597 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.007132 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007522 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.012717 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.011894 |
| 6 5 3 1 | 2 4 1 2 | 6 10 | 1091 | 0.003658 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.012717 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.011894 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007522 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.012717 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.003689 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010597 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006013 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.007132 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.010420 |
| 2 5 7 1 | 2 5 1 1 | 11 5 | 1041 | -0.003658 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.012717 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005044 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009218 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.006536 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010289 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010663 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.005150 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.005122 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.003858 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007557 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | 1201 | 0.003853 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.005122 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.004675 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005324 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005044 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.006536 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009098 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | 0.004190 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.004675 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007557 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.006536 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010289 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010663 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.006536 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009218 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009098 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.003858 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.005150 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005324 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | -0.004190 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.005122 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | 1249 | -0.003853 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.005122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.003588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1375 %
Double Excitation Contribution : 0.8625 %
||T1||/||T2|| : 10.7211
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 | 10 | | 0.703444 |
| 7 6 | 1 1 | 8 | | 0.703444 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004361 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008342 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005910 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004509 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008538 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.003755 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008627 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005079 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005014 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005235 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005161 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | 0.004361 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.008342 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.003755 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008627 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008538 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | -0.010147 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004584 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010257 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.006201 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005910 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004509 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005014 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005079 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005161 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005235 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.006201 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | 0.004584 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010257 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006587 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.006905 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | -0.005768 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006188 |
| 5 5 7 6 | 6 1 1 1 | 19 13 | 247 | 0.005167 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005768 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006587 |
| 5 5 7 6 | 1 3 1 1 | 14 15 | 280 | -0.004316 |
| 5 5 7 6 | 2 4 1 1 | 15 16 | 300 | 0.008354 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006188 |
| 5 5 7 6 | 3 5 1 1 | 16 17 | 320 | 0.005194 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.016378 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.004633 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.010474 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.006036 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004609 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | -0.004212 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.007076 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.007120 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.005119 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.003788 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.005184 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.004957 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005742 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004609 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.003788 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.005184 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004957 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005742 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.010474 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.004633 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.016378 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.007120 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | -0.005119 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.007076 |
| 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | -0.004212 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | -0.006036 |
| 7 6 1 1 | 1 1 2 2 | 3 3 | 666 | -0.005915 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006471 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.003919 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006853 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.004051 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006471 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.004305 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.004051 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.003919 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006853 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004305 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.009970 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.006244 |
| 1 1 7 6 | 5 1 1 1 | 19 14 | 891 | 0.005335 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006244 |
| 1 1 7 6 | 2 4 1 1 | 16 17 | 945 | 0.005320 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.006051 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.010511 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.009881 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.007193 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007601 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.012797 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012036 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.015888 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.012036 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.007601 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.015888 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009881 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006051 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.007193 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.010511 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.012797 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005204 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009006 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.010670 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.010919 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.010937 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | 0.005116 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.003883 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.007893 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | 1201 | -0.003911 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | 0.006274 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.004862 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | 0.005340 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005204 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.006579 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.009414 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004198 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.004862 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007893 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010670 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010919 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010937 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.006579 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009006 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009414 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.003883 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005340 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | -0.004198 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.006274 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | 1249 | -0.003911 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.005116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.003715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0059 %
Double Excitation Contribution : 99.9941 %
||T1||/||T2|| : 0.0077
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 | 10 | | 0.005253 |
| 7 6 | 1 1 | 8 | | 0.005253 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
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 1.1539914903 31.4017058170
2 1.1937236810 32.4828737248
3 1.9434088809 52.8828457353
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.988311696423466
@@ 4 2 -192.948579505681920
@@ 4 3 -192.198894305801417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7363 %
Double Excitation Contribution (+/-): 0.0847 % / 0.1791 %
||T1||/||T2|| : 19.4461
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 | 10 | | 0.704090 |
| 7 6 | 1 1 | 8 | | 0.704090 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 49 | 0.002346 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004110 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004201 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002655 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002248 |
| 5 2 7 1 | 2 2 1 1 | 15 2 | (+) 34 | 0.002110 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.003358 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (+) 72 | -0.002136 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003117 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004242 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004493 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003106 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004218 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002496 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002514 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002595 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002603 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 193 | -0.002346 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004110 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004493 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003106 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004218 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003117 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004242 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003060 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003745 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003064 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002404 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005046 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004201 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.002655 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002248 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.003358 |
| 3 5 1 6 | 2 4 1 1 | 2 16 | (+) 287 | 0.002110 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (+) 289 | -0.002136 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002514 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002496 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002603 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002595 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002404 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005046 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003060 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.003745 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003064 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.002218 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002952 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003261 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.002218 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003261 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003085 |
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | -0.003030 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003085 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005341 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004647 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005341 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004647 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.006643 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.002078 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005301 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.003754 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | 0.002642 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002289 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.006524 |
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | 0.002686 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 564 | 0.002116 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | 0.003163 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.003495 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | 0.002568 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003331 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002359 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.002557 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002453 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002229 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002850 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002289 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003331 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002359 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.002557 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002453 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | -0.002229 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002850 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.003754 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.006524 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.002078 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.006643 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005301 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.003495 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | 0.002568 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | -0.002686 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | 0.003163 |
| 6 7 7 7 | 2 1 1 1 | 11 23 | (-) 614 | 0.002116 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | 0.002642 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003194 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003356 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003194 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002139 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003356 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002139 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003075 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002796 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003075 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002967 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005126 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005177 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.003637 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.003508 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002641 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.002305 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003708 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004740 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006263 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006290 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006263 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002305 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003708 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006290 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005177 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.002967 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.003637 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.003508 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005126 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004740 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002641 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002406 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004351 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003166 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004084 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.004941 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005395 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | (-) 1199 | 0.002510 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004571 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003521 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002942 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002542 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.002198 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002628 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002406 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004140 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | (-) 1194 | 0.002076 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.002198 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004571 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003521 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003166 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.004941 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005395 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004351 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004140 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | (-) 1251 | 0.002510 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002628 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | (-) 1244 | 0.002076 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004084 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002542 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.002054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7035 %
Double Excitation Contribution (+/-): 0.0898 % / 0.2066 %
||T1||/||T2|| : 18.3387
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 | 10 | | -0.705034 |
| 7 6 | 1 1 | 8 | | 0.705034 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004174 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004394 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002752 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002268 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.003548 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | -0.003149 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004277 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004583 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003149 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004277 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002502 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002502 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002579 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002579 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004174 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004583 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003149 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004277 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003149 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004277 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.005076 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003133 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003798 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003101 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002260 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003101 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004394 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002752 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002268 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.003548 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002502 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002502 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002579 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002579 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | -0.002260 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003101 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003133 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003798 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003101 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.003396 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | 0.004509 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.002882 |
| 5 5 7 6 | 6 1 1 1 | 19 13 | (-) 247 | -0.002597 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.002882 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | 0.002706 |
| 5 5 7 6 | 2 4 1 1 | 15 16 | (-) 300 | 0.004182 |
| 5 5 7 6 | 3 5 1 1 | 16 17 | (-) 320 | 0.002597 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 384 | 0.002306 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 406 | -0.002477 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 408 | 0.002477 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005135 |
| 2 1 3 1 | 1 4 1 2 | 5 9 | (+) 454 | 0.002369 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005031 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | (-) 382 | -0.002306 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005135 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005031 |
| 6 3 7 3 | 2 1 1 1 | 11 13 | (+) 504 | -0.002369 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002872 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008930 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.002297 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005420 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.003046 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | 0.002748 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002306 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.006802 |
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | 0.002945 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | 0.003455 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.003545 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | 0.002592 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003371 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002872 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002391 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.002585 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002477 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002260 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002872 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002306 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003371 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002391 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.002585 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002477 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | 0.002260 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002872 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.003046 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.006802 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.002297 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.008930 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005420 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.003545 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | -0.002592 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002945 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.003455 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | -0.002748 |
| 7 6 1 1 | 1 1 2 2 | 3 3 | (-) 666 | 0.002959 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003238 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003238 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.004944 |
| 1 1 7 6 | 5 1 1 1 | 19 14 | (-) 891 | -0.002659 |
| 1 1 7 6 | 2 4 1 1 | 16 17 | (-) 945 | 0.002659 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003016 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005228 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.004885 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.003706 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.003578 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002698 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002354 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003774 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004830 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.006401 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007933 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006401 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002354 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003774 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007933 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004885 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.003016 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.003706 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.003578 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005228 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004830 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | -0.002698 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002537 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004362 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005280 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004804 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005352 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005641 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004831 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003806 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.003014 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.003143 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.002354 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002669 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002537 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004398 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002354 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004831 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003806 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005280 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005352 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005641 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.004362 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004398 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | 0.002669 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004804 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | 0.003143 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | -0.003014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199703
Printed all double excitations greater than 0.002178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0237 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9763 %
||T1||/||T2|| : 0.0154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.003546 |
| 3 2 | 1 1 | 3 | | 0.003546 |
| 6 7 | 1 1 | 10 | | -0.010238 |
| 7 6 | 1 1 | 8 | | 0.010238 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.999881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003081
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6131617165 16.6849790509
2 0.6788133163 18.4714499580
3 1.5576479362 42.3857564545
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.529141470189529
@@ 5 2 -193.463489870356767
@@ 5 3 -192.584655250549957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9724 %
Double Excitation Contribution : 1.0276 %
||T1||/||T2|| : 9.8141
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 | 22 | | -0.703294 |
| 3 7 | 1 1 | 24 | | 0.703294 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.020758 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.032819 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.020758 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8759 %
Double Excitation Contribution : 1.1241 %
||T1||/||T2|| : 9.3789
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 | 22 | | 0.701780 |
| 3 7 | 1 1 | 24 | | 0.701780 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.025356 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033590 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.025356 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.033590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1825 %
Double Excitation Contribution : 2.8175 %
||T1||/||T2|| : 5.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.317487 |
| 5 1 | 1 2 | 7 | | 0.931109 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.058768 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.063356 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.063356 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.039120 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.034306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033571
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5442104659 14.8087200780
2 0.5845527605 15.9064897578
3 1.4866317445 40.4533075770
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.598092720827708
@@ 5 2 -193.557750426173442
@@ 5 3 -192.655671442251929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7149 %
Double Excitation Contribution (+/-): 0.0902 % / 0.1949 %
||T1||/||T2|| : 18.7028
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 | 22 | | 0.703980 |
| 3 7 | 1 1 | 24 | | 0.703980 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012038 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199715
Printed all double excitations greater than 0.010678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6841 %
Double Excitation Contribution (+/-): 0.0893 % / 0.2266 %
||T1||/||T2|| : 17.7632
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 | 22 | | 0.705595 |
| 3 7 | 1 1 | 24 | | -0.705595 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.012291 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012311 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.012291 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.012311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2353 %
Double Excitation Contribution (+/-): 0.2646 % / 0.5001 %
||T1||/||T2|| : 11.3920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.409808 |
| 5 1 | 1 2 | 7 | | 0.895191 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.025184 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.029088 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.025184 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.029088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017489
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7013015803 19.0833867482
2 1.0573329869 28.7714941453
3 1.6232165104 44.1699681212
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.441001606419036
@@ 6 2 -193.084970199769145
@@ 6 3 -192.519086676275947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution : 1.5782 %
||T1||/||T2|| : 7.8970
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 | 14 | | 0.989602 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.027593 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.025332 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.030537 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.057589 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.047864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7872 %
Double Excitation Contribution : 1.2128 %
||T1||/||T2|| : 9.0253
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 | 15 | | 0.990516 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.031064 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.024232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5701 %
Double Excitation Contribution : 2.4299 %
||T1||/||T2|| : 6.3367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | 0.982376 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | 0.045960 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.040016 |
| 1 5 5 6 | 5 5 1 1 | 21 17 | 421 | 0.033247 |
| 5 8 1 7 | 3 1 2 1 | 9 19 | 459 | 0.033464 |
| 6 5 1 5 | 2 2 1 1 | 2 16 | 762 | -0.037913 |
| 5 5 2 5 | 1 1 1 1 | 5 15 | 746 | 0.033397 |
| 4 5 7 5 | 1 1 1 1 | 19 15 | 760 | -0.039924 |
| 3 5 6 7 | 2 4 1 1 | 9 17 | 1325 | 0.039321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031177
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6864564847 18.6794311474
2 1.0099008195 27.4807992126
3 1.6076087388 43.7452590512
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.455846702048717
@@ 6 2 -193.132402367232913
@@ 6 3 -192.534694447888256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5246 %
Double Excitation Contribution (+/-): 0.1343 % / 0.3410 %
||T1||/||T2|| : 14.4694
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 | 14 | | 0.996307 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.015292 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.025218 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.020592 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.023939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6126 %
Double Excitation Contribution (+/-): 0.1263 % / 0.2611 %
||T1||/||T2|| : 16.0349
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 | 15 | | 0.990997 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.014296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3383 %
Double Excitation Contribution (+/-): 0.1235 % / 0.5383 %
||T1||/||T2|| : 12.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | 0.983643 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.019807 |
| 1 5 5 6 | 5 5 1 1 | 21 17 | (-) 421 | 0.016431 |
| 5 8 1 7 | 3 1 2 1 | 9 19 | (-) 459 | 0.016491 |
| 6 5 1 5 | 2 2 1 1 | 2 16 | (-) 762 | 0.018853 |
| 5 5 2 5 | 1 1 1 1 | 5 15 | (-) 746 | -0.016283 |
| 4 5 7 5 | 1 1 1 1 | 19 15 | (-) 760 | 0.020349 |
| 3 5 6 7 | 2 4 1 1 | 9 17 | (-) 1325 | -0.018982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016269
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.470
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7013014450 19.0833830676
2 1.0573331455 28.7714984591
3 1.6232167097 44.1699735440
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.441001741676615
@@ 7 2 -193.084970041242372
@@ 7 3 -192.519086476991532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution : 1.5782 %
||T1||/||T2|| : 7.8970
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 | 15 | | 0.989602 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.025332 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.027592 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.030537 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.047864 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.057589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7872 %
Double Excitation Contribution : 1.2128 %
||T1||/||T2|| : 9.0253
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 | 16 | | 0.990516 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.024230 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.031064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5699 %
Double Excitation Contribution : 2.4301 %
||T1||/||T2|| : 6.3364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | -0.982374 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | -0.045961 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.040013 |
| 5 5 1 7 | 3 6 2 1 | 9 19 | 459 | -0.033247 |
| 1 5 5 7 | 5 4 1 1 | 21 17 | 421 | -0.033463 |
| 7 5 1 5 | 2 2 1 1 | 2 16 | 971 | 0.039923 |
| 8 5 2 5 | 1 1 1 1 | 5 15 | 955 | -0.033397 |
| 1 5 7 5 | 5 1 1 1 | 19 15 | 969 | 0.037911 |
| 7 5 2 6 | 1 2 1 1 | 3 14 | 1286 | -0.039347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6864564818 18.6794310708
2 1.0099010695 27.4808060158
3 1.6076094067 43.7452772252
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.455846704864200
@@ 7 2 -193.132402117219868
@@ 7 3 -192.534693780006478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5246 %
Double Excitation Contribution (+/-): 0.1343 % / 0.3410 %
||T1||/||T2|| : 14.4694
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 | 15 | | 0.996307 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.020592 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.015292 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.023939 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.025218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6126 %
Double Excitation Contribution (+/-): 0.1263 % / 0.2611 %
||T1||/||T2|| : 16.0351
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 | 16 | | 0.990997 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.014296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3383 %
Double Excitation Contribution (+/-): 0.1234 % / 0.5383 %
||T1||/||T2|| : 12.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | 0.983643 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.019810 |
| 5 5 1 7 | 3 6 2 1 | 9 19 | (-) 459 | 0.016431 |
| 1 5 5 7 | 5 4 1 1 | 21 17 | (-) 421 | 0.016491 |
| 7 5 1 5 | 2 2 1 1 | 2 16 | (-) 971 | 0.020346 |
| 8 5 2 5 | 1 1 1 1 | 5 15 | (-) 955 | -0.016282 |
| 1 5 7 5 | 5 1 1 1 | 19 15 | (-) 969 | 0.018851 |
| 7 5 2 6 | 1 2 1 1 | 3 14 | (-) 1286 | -0.018987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016269
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6131619212 16.6849846200
2 0.6165922293 16.7783280537
3 2.1441486282 58.3452521246
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.529141265529773
@@ 8 2 -193.525710957355557
@@ 8 3 -191.998154558526693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution : 1.0275 %
||T1||/||T2|| : 9.8143
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 | 10 | | 0.703296 |
| 3 6 | 1 1 | 8 | | 0.703292 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028091 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025482 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.025482 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.028091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9983 %
Double Excitation Contribution : 1.0017 %
||T1||/||T2|| : 9.9411
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 | 10 | | -0.703332 |
| 3 6 | 1 1 | 8 | | 0.703361 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028118 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.023601 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.023601 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution : 99.9998 %
||T1||/||T2|| : 0.0015
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 | 10 | | -0.001080 |
| 3 6 | 1 1 | 8 | | 0.001080 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.707032 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.707180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5845527605 15.9064897578
2 0.6184475690 16.8288144145
3 2.1441481497 58.3452391058
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.557750426173442
@@ 8 2 -193.523855617675849
@@ 8 3 -191.998155036957940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6841 %
Double Excitation Contribution (+/-): 0.0893 % / 0.2266 %
||T1||/||T2|| : 17.7632
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 | 10 | | 0.705595 |
| 3 6 | 1 1 | 8 | | 0.705595 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012947 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.011655 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.011655 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6613 %
Double Excitation Contribution (+/-): 0.0942 % / 0.2445 %
||T1||/||T2|| : 17.1530
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 | 10 | | 0.705701 |
| 3 6 | 1 1 | 8 | | -0.705701 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013162 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.012805 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.012805 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.013162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199661
Printed all double excitations greater than 0.011640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution (+/-): 99.9998 % / 0.0000 %
||T1||/||T2|| : 0.0015
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 | 10 | | -0.001020 |
| 3 6 | 1 1 | 8 | | 0.001020 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.999999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000291
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -194.1423031867039128
Iter. 1: Coupled cluster CCSD energy : -194.1445244364873872
Iter. 2: Coupled cluster CCSD energy : -194.1477655125327999
Iter. 3: Coupled cluster CCSD energy : -194.1476813478060137
Iter. 4: Coupled cluster CCSD energy : -194.1476726865849400
Iter. 5: Coupled cluster CCSD energy : -194.1476670183698445
Iter. 6: Coupled cluster CCSD energy : -194.1476653978787397
Iter. 7: Coupled cluster CCSD energy : -194.1476653954629228
CCSD energy converged to within 0.10D-07 is -194.147665395463
Final 2-norm of the CC vector function: 4.20337659D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -193.8263702746
Total RSTAR energy: -194.1423031867
Total CCSD energy: -194.1476653955
+--------------------------------------------+
! 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: 1541
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 1.2021768472 32.7128960776
2 1.2890557909 35.0769923943
3 1.3818798399 37.6028632551
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.945488548259902
@@ 1 2 -192.858609604560741
@@ 1 3 -192.765785555577907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0670 %
Double Excitation Contribution : 1.9330 %
||T1||/||T2|| : 7.1227
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 | 21 | | 0.699509 |
| 7 7 | 1 1 | 23 | | -0.699510 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.069805 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.069805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7696 %
Double Excitation Contribution : 98.2304 %
||T1||/||T2|| : 0.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.052039 |
| 6 6 | 1 1 | 21 | | -0.083784 |
| 7 7 | 1 1 | 23 | | -0.083784 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.403566 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.403566 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.780543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.026605
Printed all double excitations greater than 0.198222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2050 %
Double Excitation Contribution : 20.7950 %
||T1||/||T2|| : 1.9516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.189938 |
| 5 5 | 1 1 | 15 | | 0.441473 |
| 6 6 | 1 1 | 21 | | 0.519217 |
| 7 7 | 1 1 | 23 | | 0.519213 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.265441 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.265466 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.114635 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.114644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.177994
Printed all double excitations greater than 0.091203
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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 1.0921534607 29.7190074366
2 1.1507487990 31.3134676982
3 1.3129735311 35.7278272130
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.055511934715753
@@ 1 2 -192.996916596482265
@@ 1 3 -192.834691864337202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7305 %
Double Excitation Contribution (+/-): 0.1286 % / 0.1410 %
||T1||/||T2|| : 19.2355
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 | 21 | | 0.689669 |
| 7 7 | 1 1 | 23 | | 0.689669 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.018856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199730
Printed all double excitations greater than 0.010383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5538 %
Double Excitation Contribution (+/-): 0.0886 % / 0.3576 %
||T1||/||T2|| : 14.9370
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 | 21 | | -0.703338 |
| 7 7 | 1 1 | 23 | | 0.703338 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.033784 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.016410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.013360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2554 %
Double Excitation Contribution (+/-): 0.0044 % / 99.7402 %
||T1||/||T2|| : 0.0506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.014460 |
| 3 3 | 1 1 | 13 | | 0.014460 |
| 6 6 | 1 1 | 21 | | -0.032620 |
| 7 7 | 1 1 | 23 | | 0.032620 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.990731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.010108
Printed all double excitations greater than 0.199744
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.5505825928 14.9821144728
2 1.4450161031 39.3208883720
3 1.5362444278 41.8033373643
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.597082802631604
@@ 2 2 -192.702649292325788
@@ 2 3 -192.611420967697597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7517 %
Double Excitation Contribution : 2.2483 %
||T1||/||T2|| : 6.5937
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 | 13 | | 0.987723 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.031155 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.071215 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054927 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.049783 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.035268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0396 %
Double Excitation Contribution : 99.9604 %
||T1||/||T2|| : 0.0199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.011626 |
| 2 1 | 1 2 | 3 | | 0.009384 |
| 5 6 | 1 1 | 13 | | 0.012215 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.686465 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.689905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.003979
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4888 %
Double Excitation Contribution : 99.5112 %
||T1||/||T2|| : 0.0701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.033583 |
| 2 1 | 1 2 | 3 | | 0.044224 |
| 5 6 | 1 1 | 13 | | 0.039002 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.717091 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.444720 |
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.449126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.013983
Printed all double excitations greater than 0.199511
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.5189011091 14.1200174455
2 1.4181190396 38.5889820408
3 1.4380875544 39.1323529709
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.628764286406124
@@ 2 2 -192.729546355907871
@@ 2 3 -192.709577841043995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3557 %
Double Excitation Contribution (+/-): 0.1691 % / 0.4751 %
||T1||/||T2|| : 12.4181
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 | 13 | | 0.994527 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.032116 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022706 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1095 %
Double Excitation Contribution (+/-): 32.3321 % / 67.5584 %
||T1||/||T2|| : 0.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.026367 |
| 2 1 | 1 2 | 3 | | 0.017875 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.606892 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.560686 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.502513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.006618
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0205 %
Double Excitation Contribution (+/-): 28.1770 % / 71.8024 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.006848 |
| 1 2 | 2 1 | 6 | | 0.003358 |
| 2 1 | 1 2 | 3 | | -0.003737 |
| 5 6 | 1 1 | 13 | | -0.009772 |
| 5 6 | 2 1 | 14 | | -0.005803 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.521357 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.527786 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.633194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.002866
Printed all double excitations greater than 0.199979
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.5505825963 14.9821145680
2 1.4450161207 39.3208888492
3 1.5362442125 41.8033315073
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.597082799135165
@@ 3 2 -192.702649274792265
@@ 3 3 -192.611421182938301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7517 %
Double Excitation Contribution : 2.2483 %
||T1||/||T2|| : 6.5937
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 | 14 | | 0.987723 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.049783 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054927 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.071215 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.031155 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.035268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0396 %
Double Excitation Contribution : 99.9604 %
||T1||/||T2|| : 0.0199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.011627 |
| 3 1 | 1 2 | 3 | | 0.009384 |
| 5 7 | 1 1 | 14 | | 0.012215 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.686430 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.689939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.003979
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4887 %
Double Excitation Contribution : 99.5113 %
||T1||/||T2|| : 0.0701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.033581 |
| 3 1 | 1 2 | 3 | | 0.044222 |
| 5 7 | 1 1 | 14 | | 0.039003 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.444905 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.716911 |
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.449303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.013982
Printed all double excitations greater than 0.199511
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.5189012277 14.1200206728
2 1.4181189729 38.5889802270
3 1.4380874297 39.1323495768
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.628764167806963
@@ 3 2 -192.729546422564738
@@ 3 3 -192.709577965772667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3557 %
Double Excitation Contribution (+/-): 0.1691 % / 0.4751 %
||T1||/||T2|| : 12.4182
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 | 14 | | 0.994527 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028137 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.032116 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1095 %
Double Excitation Contribution (+/-): 32.3314 % / 67.5591 %
||T1||/||T2|| : 0.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.026366 |
| 3 1 | 1 2 | 3 | | -0.017876 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.606902 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.560681 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.502509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.006617
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0205 %
Double Excitation Contribution (+/-): 28.1784 % / 71.8011 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.006842 |
| 1 3 | 2 1 | 7 | | -0.003351 |
| 3 1 | 1 2 | 3 | | 0.003744 |
| 5 7 | 1 1 | 14 | | 0.009769 |
| 5 7 | 2 1 | 15 | | 0.005787 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.527789 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.521364 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.633174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.002863
Printed all double excitations greater than 0.199979
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 1.1896175586 32.3711404502
2 1.2021761865 32.7128780992
3 1.3772227014 37.4761360702
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.958047836853723
@@ 4 2 -192.945489208951500
@@ 4 3 -192.770442694071363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1156 %
Double Excitation Contribution : 1.8844 %
||T1||/||T2|| : 7.2157
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 | 10 | | 0.699206 |
| 7 6 | 1 1 | 8 | | -0.699206 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.047756 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.047756 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.047756 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.047756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198107
Printed all double excitations greater than 0.027455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9489 %
Double Excitation Contribution : 3.0511 %
||T1||/||T2|| : 5.6370
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 | 10 | | 0.695511 |
| 7 6 | 1 1 | 8 | | 0.695511 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.078724 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.060093 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.078724 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.060093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1308 %
Double Excitation Contribution : 99.8692 %
||T1||/||T2|| : 0.0362
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 | 10 | | -0.025142 |
| 7 6 | 1 1 | 8 | | -0.025142 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.864759 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.346877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.007234
Printed all double excitations greater than 0.199869
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 1.1507487411 31.3134661228
2 1.1885777752 32.3428465049
3 1.3129735418 35.7278275043
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.996916654378481
@@ 4 2 -192.959087620244929
@@ 4 3 -192.834691853632791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5538 %
Double Excitation Contribution (+/-): 0.0886 % / 0.3576 %
||T1||/||T2|| : 14.9370
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 | 10 | | 0.703338 |
| 7 6 | 1 1 | 8 | | 0.703338 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.025097 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.025097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.013360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.0968 % / 0.6070 %
||T1||/||T2|| : 11.8776
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 | 10 | | -0.703481 |
| 7 6 | 1 1 | 8 | | 0.703481 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.039333 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.039333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2554 %
Double Excitation Contribution (+/-): 0.0044 % / 99.7402 %
||T1||/||T2|| : 0.0506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.014461 |
| 3 2 | 1 1 | 3 | | 0.014461 |
| 6 7 | 1 1 | 10 | | 0.032620 |
| 7 6 | 1 1 | 8 | | 0.032620 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.476997 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.513734 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.476997 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.513734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.010108
Printed all double excitations greater than 0.199744
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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 0.6107610438 16.6196534246
2 0.6750053208 18.3678291286
3 1.5572870001 42.3759348860
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.536904351616187
@@ 5 2 -193.472660074642562
@@ 5 3 -192.590378395321721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6218 %
Double Excitation Contribution : 1.3782 %
||T1||/||T2|| : 8.4592
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 | 22 | | -0.702032 |
| 3 7 | 1 1 | 24 | | 0.702032 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.044412 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.044412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5323 %
Double Excitation Contribution : 1.4677 %
||T1||/||T2|| : 8.1936
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 | 22 | | 0.700540 |
| 3 7 | 1 1 | 24 | | 0.700540 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.027510 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.043418 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.027510 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.043418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1837 %
Double Excitation Contribution : 3.8163 %
||T1||/||T2|| : 5.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.344754 |
| 5 1 | 1 2 | 7 | | 0.915809 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.060382 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.062214 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.062214 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.040535 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.040054 |
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.047435 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | 0.047435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039071
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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 0.5413894611 14.7319566334
2 0.5825262760 15.8513463084
3 1.4439393014 39.2915871054
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.606275934357853
@@ 5 2 -193.565139119470786
@@ 5 3 -192.703726094095401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6757 %
Double Excitation Contribution (+/-): 0.0888 % / 0.2354 %
||T1||/||T2|| : 17.5322
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 | 22 | | 0.703832 |
| 3 7 | 1 1 | 24 | | 0.703832 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013925 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199675
Printed all double excitations greater than 0.011389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6360 %
Double Excitation Contribution (+/-): 0.0781 % / 0.2859 %
||T1||/||T2|| : 16.5443
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 | 22 | | 0.705408 |
| 3 7 | 1 1 | 24 | | -0.705408 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015102 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014070 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015102 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4993 %
Double Excitation Contribution (+/-): 0.0720 % / 86.4287 %
||T1||/||T2|| : 0.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.283319 |
| 5 1 | 1 2 | 7 | | -0.230434 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.651461 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.651461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.073483
Printed all double excitations greater than 0.186012
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.6976291212 18.9834540531
2 1.0548914195 28.7050557158
3 1.3034373876 35.4683355469
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.450036274262061
@@ 6 2 -193.092773975963269
@@ 6 3 -192.844228007887295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7551 %
Double Excitation Contribution : 2.2449 %
||T1||/||T2|| : 6.5989
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 | 14 | | 0.986252 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.050176 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.033203 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.038874 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.034049 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.069588 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.049518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution : 1.7976 %
||T1||/||T2|| : 7.3911
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 | 15 | | 0.987763 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.043664 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.032955 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3140 %
Double Excitation Contribution : 99.6860 %
||T1||/||T2|| : 0.0561
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 | 14 | | 0.033279 |
| 1 6 | 2 1 | 15 | | 0.024036 |
| 2 5 | 1 1 | 12 | | 0.033795 |
| 5 2 | 1 1 | 5 | | -0.016726 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.729833 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.635620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.011208
Printed all double excitations greater than 0.199686
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.6837732600 18.6064168894
2 1.0074951266 27.4153369794
3 1.2754874992 34.7077803959
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.463892135497986
@@ 6 2 -193.140170268870236
@@ 6 3 -192.872177896257455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4146 %
Double Excitation Contribution (+/-): 0.1278 % / 0.4576 %
||T1||/||T2|| : 13.0319
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 | 14 | | 0.995723 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.016630 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021264 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018860 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.027731 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017871 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025689 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.015536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4962 %
Double Excitation Contribution (+/-): 0.1354 % / 0.3684 %
||T1||/||T2|| : 14.0528
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 | 15 | | 0.990526 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.015242 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.017843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3215 %
Double Excitation Contribution (+/-): 13.2740 % / 86.4045 %
||T1||/||T2|| : 0.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | 0.052060 |
| 5 2 | 1 1 | 5 | | 0.019454 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.555638 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.359728 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.719480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.011340
Printed all double excitations greater than 0.199678
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.6976291213 18.9834540557
2 1.0548914194 28.7050557135
3 1.3034373902 35.4683356171
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.450036274165598
@@ 7 2 -193.092773976045891
@@ 7 3 -192.844228005308366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7551 %
Double Excitation Contribution : 2.2449 %
||T1||/||T2|| : 6.5989
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 | 15 | | 0.986252 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.033203 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.050176 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.038874 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.034049 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.049518 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.069588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution : 1.7976 %
||T1||/||T2|| : 7.3911
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 | 16 | | 0.987763 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.043663 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.032956 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3140 %
Double Excitation Contribution : 99.6860 %
||T1||/||T2|| : 0.0561
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 | 15 | | 0.033279 |
| 1 7 | 2 1 | 16 | | 0.024036 |
| 3 5 | 1 1 | 12 | | 0.033795 |
| 5 3 | 1 1 | 6 | | -0.016726 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.729591 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.635862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.011208
Printed all double excitations greater than 0.199686
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.6837732594 18.6064168741
2 1.0074951267 27.4153369836
3 1.2754874995 34.7077804049
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.463892136061503
@@ 7 2 -193.140170268713291
@@ 7 3 -192.872177895927592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4146 %
Double Excitation Contribution (+/-): 0.1278 % / 0.4576 %
||T1||/||T2|| : 13.0319
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 | 15 | | 0.995723 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.016630 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.015536 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021264 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017871 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018860 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025689 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.027731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4962 %
Double Excitation Contribution (+/-): 0.1354 % / 0.3684 %
||T1||/||T2|| : 14.0528
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 | 16 | | 0.990526 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.015242 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.017843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3215 %
Double Excitation Contribution (+/-): 13.2740 % / 86.4045 %
||T1||/||T2|| : 0.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | 0.052060 |
| 5 3 | 1 1 | 6 | | 0.019454 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.555634 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.359728 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.719483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.011340
Printed all double excitations greater than 0.199678
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6107610439 16.6196534273
2 0.6139410462 16.7061856900
3 1.4354756917 39.0612805712
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.536904351515346
@@ 8 2 -193.533724349277009
@@ 8 3 -192.712189703751704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6218 %
Double Excitation Contribution : 1.3782 %
||T1||/||T2|| : 8.4592
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 | 10 | | 0.702032 |
| 3 6 | 1 1 | 8 | | 0.702032 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035967 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.028978 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.028978 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6748 %
Double Excitation Contribution : 1.3252 %
||T1||/||T2|| : 8.6292
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 | 10 | | -0.702182 |
| 3 6 | 1 1 | 8 | | 0.702181 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035871 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.026393 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.026393 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0007 %
Double Excitation Contribution : 99.9993 %
||T1||/||T2|| : 0.0027
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 | 10 | | -0.001833 |
| 3 6 | 1 1 | 8 | | 0.001833 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.703518 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.703526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.199999
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5825262760 15.8513463084
2 0.6161571227 16.7664881988
3 1.4031852251 38.1826122793
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.565139119470786
@@ 8 2 -193.531508272789381
@@ 8 3 -192.744480170313039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6360 %
Double Excitation Contribution (+/-): 0.0781 % / 0.2859 %
||T1||/||T2|| : 16.5443
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 | 10 | | 0.705408 |
| 3 6 | 1 1 | 8 | | 0.705408 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015608 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013564 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013564 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.012067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6050 %
Double Excitation Contribution (+/-): 0.0833 % / 0.3118 %
||T1||/||T2|| : 15.8788
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 | 10 | | 0.705485 |
| 3 6 | 1 1 | 8 | | -0.705485 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.015643 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.014759 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014759 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199605
Printed all double excitations greater than 0.012571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution (+/-): 98.9351 % / 1.0648 %
||T1||/||T2|| : 0.0011
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 | 10 | | 0.000304 |
| 2 7 | 2 1 | 11 | | 0.000550 |
| 3 6 | 1 1 | 8 | | -0.000304 |
| 3 6 | 2 1 | 9 | | -0.000550 |
| 6 3 | 1 1 | 5 | | -0.000462 |
| 7 2 | 1 1 | 3 | | 0.000462 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.990016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.000221
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -194.1476653954629228
Iter. 1: Coupled cluster CC3 energy : -194.1509531624051021
Iter. 2: Coupled cluster CC3 energy : -194.1508418403978737
Iter. 3: Coupled cluster CC3 energy : -194.1508889941110567
Iter. 4: Coupled cluster CC3 energy : -194.1508922344413293
Iter. 5: Coupled cluster CC3 energy : -194.1508916261031175
Iter. 6: Coupled cluster CC3 energy : -194.1508916907380353
Iter. 7: Coupled cluster CC3 energy : -194.1508916824247422
CC3 energy converged to within 0.10D-07 is -194.150891682425
Final 2-norm of the CC vector function: 5.86209608D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -193.8263702746
Total RSTAR energy: -194.1476653955
Total CC3 energy: -194.1508916824
+--------------------------------------------+
! 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: 1541
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= 1.381880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1839181208 32.2160508591
2 1.1889996554 32.3543264480
3 1.1971628734 32.5764589098
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.966973561592965
@@ 1 2 -192.961892027048208
@@ 1 3 -192.953728809031531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3501 %
Double Excitation Contribution : 99.6499 %
||T1||/||T2|| : 0.0593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.024348 |
| 6 6 | 1 1 | 21 | | -0.036669 |
| 7 7 | 1 1 | 23 | | -0.036669 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.385161 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.385162 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.814436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.011833
Printed all double excitations greater than 0.199650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4966 %
Double Excitation Contribution : 92.5034 %
||T1||/||T2|| : 0.2847
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 | 21 | | -0.193380 |
| 7 7 | 1 1 | 23 | | 0.193377 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.623722 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.623725 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.225992 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.225992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.054760
Printed all double excitations greater than 0.192357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7146 %
Double Excitation Contribution : 8.2854 %
||T1||/||T2|| : 3.3271
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 | 21 | | 0.676395 |
| 7 7 | 1 1 | 23 | | -0.676395 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.110600 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.110600 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.141419 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.141421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.191535
Printed all double excitations greater than 0.057569
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= 1.197163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187902 32.324468
2 1.195968 32.543944
3 1.199518 32.640546
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= 1.199518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187856 32.323217
2 1.195930 32.542922
3 1.199449 32.638677
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.951442324017648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3653 %
Double Excitation Contribution : 99.6347 %
||T1||/||T2|| : 0.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.024447 |
| 6 6 | 1 1 | 21 | | -0.037618 |
| 7 7 | 1 1 | 23 | | -0.037618 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.386128 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.386128 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.813324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.012089
Printed all double excitations greater than 0.199634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.9119 %
Double Excitation Contribution : 30.0881 %
||T1||/||T2|| : 1.5243
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 | 21 | | -0.590553 |
| 7 7 | 1 1 | 23 | | 0.590553 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.342561 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.342561 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.117476 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.117475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.167227
Printed all double excitations greater than 0.109705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3387 %
Double Excitation Contribution : 60.6613 %
||T1||/||T2|| : 0.8053
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 | 21 | | 0.442992 |
| 7 7 | 1 1 | 23 | | -0.442992 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.488000 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.488000 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.187754 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.187754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.125441
Printed all double excitations greater than 0.155771
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= 1.195930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.187926 32.325122
2 1.195993 32.544619
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.954898885917231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3653 %
Double Excitation Contribution : 99.6347 %
||T1||/||T2|| : 0.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.024447 |
| 6 6 | 1 1 | 21 | | -0.037618 |
| 7 7 | 1 1 | 23 | | -0.037619 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.386128 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.386129 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.813324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.012089
Printed all double excitations greater than 0.199634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4249 %
Double Excitation Contribution : 28.5751 %
||T1||/||T2|| : 1.5810
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 | 21 | | -0.596909 |
| 7 7 | 1 1 | 23 | | 0.596909 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.332639 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.332639 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.113742 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.113743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.169026
Printed all double excitations greater than 0.106911
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.187926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.188086 32.329461
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.188086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.188083 32.329377
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.962808916432977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3656 %
Double Excitation Contribution : 99.6344 %
||T1||/||T2|| : 0.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.024453 |
| 6 6 | 1 1 | 21 | | -0.037635 |
| 7 7 | 1 1 | 23 | | -0.037636 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.386130 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.386130 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.813314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.012093
Printed all double excitations greater than 0.199634
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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= 1.312974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0915357250 29.7021979914
2 1.1484229211 31.2501773428
3 1.2045860750 32.7784544999
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -193.059355957442563
@@ 1 2 -193.002468761279943
@@ 1 3 -192.946305607456196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6455 %
Double Excitation Contribution (+/-): 0.2055 % / 0.1490 %
||T1||/||T2|| : 16.7645
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 | 21 | | 0.689832 |
| 7 7 | 1 1 | 23 | | 0.689832 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.033043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199645
Printed all double excitations greater than 0.011909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1057 %
Double Excitation Contribution (+/-): 0.0981 % / 0.7963 %
||T1||/||T2|| : 10.5269
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 | 21 | | -0.701763 |
| 7 7 | 1 1 | 23 | | 0.701763 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.059973 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.045777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3411 %
Double Excitation Contribution (+/-): 0.0061 % / 97.6529 %
||T1||/||T2|| : 0.1548
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 | 21 | | -0.106501 |
| 7 7 | 1 1 | 23 | | 0.106501 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.982433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.030601
Printed all double excitations greater than 0.197645
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= 1.204586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.091561 29.702886
2 1.148517 31.252735
3 1.206936 32.842404
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= 1.206936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.091561 29.702881
2 1.148516 31.252703
3 1.206886 32.841051
Converged root to diff. 0.000050 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.944005222917355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6492 %
Double Excitation Contribution (+/-): 0.2019 % / 0.1489 %
||T1||/||T2|| : 16.8537
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 | 21 | | 0.689823 |
| 7 7 | 1 1 | 23 | | 0.689823 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.032513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199649
Printed all double excitations greater than 0.011846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1345 %
Double Excitation Contribution (+/-): 0.0977 % / 0.7678 %
||T1||/||T2|| : 10.7022
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 | 21 | | -0.701863 |
| 7 7 | 1 1 | 23 | | 0.701863 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.058896 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.044062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1442 %
Double Excitation Contribution (+/-): 0.0059 % / 97.8499 %
||T1||/||T2|| : 0.1480
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 | 21 | | -0.101839 |
| 7 7 | 1 1 | 23 | | 0.101839 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.983396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.029286
Printed all double excitations greater than 0.197844
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= 1.148516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.091572 29.703188
2 1.148562 31.253960
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -193.002329762024743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6497 %
Double Excitation Contribution (+/-): 0.2015 % / 0.1488 %
||T1||/||T2|| : 16.8666
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 | 21 | | 0.689825 |
| 7 7 | 1 1 | 23 | | 0.689825 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.032454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199649
Printed all double excitations greater than 0.011837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1469 %
Double Excitation Contribution (+/-): 0.0976 % / 0.7555 %
||T1||/||T2|| : 10.7807
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 | 21 | | -0.701906 |
| 7 7 | 1 1 | 23 | | 0.701906 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.058257 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.043529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018472
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.091572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.091588 29.703633
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -193.059303214980588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6531 %
Double Excitation Contribution (+/-): 0.1982 % / 0.1487 %
||T1||/||T2|| : 16.9491
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 | 21 | | 0.689824 |
| 7 7 | 1 1 | 23 | | 0.689824 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.031957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199653
Printed all double excitations greater than 0.011780
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.536244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5561237870 15.1328980372
2 1.3138431786 35.7514915244
3 1.3649846763 37.1431224684
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.594767895394398
@@ 2 2 -192.837048503829834
@@ 2 3 -192.785907006092430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3889 %
Double Excitation Contribution : 2.6111 %
||T1||/||T2|| : 6.1073
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 | 13 | | 0.985853 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.034043 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076964 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.060214 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.054615 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.041520 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.034058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0193 %
Double Excitation Contribution : 99.9807 %
||T1||/||T2|| : 0.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.007927 |
| 2 1 | 1 2 | 3 | | 0.004989 |
| 5 6 | 1 1 | 13 | | 0.009213 |
| 5 6 | 2 1 | 14 | | 0.003122 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.631809 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.744504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.002781
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.490892 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.490887 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.490888 |
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.490888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 1.364985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555811 15.124386
2 1.319031 35.892664
3 1.369905 37.277005
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= 1.369905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555821 15.124648
2 1.318897 35.889010
3 1.369770 37.273329
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= 1.369770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555820 15.124640
2 1.318901 35.889111
3 1.369773 37.273431
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.781118272149882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4058 %
Double Excitation Contribution : 2.5942 %
||T1||/||T2|| : 6.1276
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 | 13 | | 0.985939 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.033900 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076726 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059976 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.054386 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.041203 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.033745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0200 %
Double Excitation Contribution : 99.9800 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.008059 |
| 2 1 | 1 2 | 3 | | 0.005080 |
| 5 6 | 1 1 | 13 | | 0.009431 |
| 5 6 | 2 1 | 14 | | 0.003067 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.634710 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.741944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.002831
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.490832 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.490832 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.490832 |
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.490832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 1.318901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555735 15.122315
2 1.320339 35.928264
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= 1.320339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555738 15.122389
2 1.320301 35.927222
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.830590509721702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4100 %
Double Excitation Contribution : 2.5900 %
||T1||/||T2|| : 6.1327
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 | 13 | | 0.985961 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.033869 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076670 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059922 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.054332 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.041122 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.033671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.008094 |
| 2 1 | 1 2 | 3 | | 0.005110 |
| 5 6 | 1 1 | 13 | | 0.009479 |
| 5 6 | 2 1 | 14 | | 0.003053 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.635429 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.741301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.002844
Printed all double excitations greater than 0.199980
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554702 15.094200
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554700 15.094164
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -193.596191352619059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4681 %
Double Excitation Contribution : 2.5319 %
||T1||/||T2|| : 6.2045
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 | 13 | | 0.986259 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.033389 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075787 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059072 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.053545 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.040095 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.032641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031824
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.438088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5247495002 14.2791602629
2 1.2929607954 35.1832529710
3 1.3062456659 35.5447526874
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -193.626142182262441
@@ 2 2 -192.857930887064413
@@ 2 3 -192.844646016523541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2542 %
Double Excitation Contribution (+/-): 0.1963 % / 0.5494 %
||T1||/||T2|| : 11.5365
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 | 13 | | 0.993965 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034818 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025013 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030706 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0402 %
Double Excitation Contribution (+/-): 52.1237 % / 47.8361 %
||T1||/||T2|| : 0.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.017817 |
| 2 1 | 1 2 | 3 | | 0.008358 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.519735 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.714602 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.264951 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.343442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.004009
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution (+/-): 13.8542 % / 86.1148 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.010856 |
| 2 1 | 1 2 | 3 | | -0.004148 |
| 5 6 | 1 1 | 13 | | -0.011768 |
| 5 6 | 2 1 | 14 | | -0.004920 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.241138 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.366745 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.466561 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.744890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.003518
Printed all double excitations greater than 0.199969
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= 1.306246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524506 14.272539
2 1.296686 35.284614
3 1.310106 35.649807
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= 1.310106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524516 14.272793
2 1.296581 35.281754
3 1.309997 35.646835
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= 1.309997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524515 14.272786
2 1.296584 35.281835
3 1.310000 35.646920
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.840891453427503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2578 %
Double Excitation Contribution (+/-): 0.1954 % / 0.5468 %
||T1||/||T2|| : 11.5645
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 | 13 | | 0.993984 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034730 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024931 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030622 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0416 %
Double Excitation Contribution (+/-): 51.1589 % / 48.7994 %
||T1||/||T2|| : 0.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.018107 |
| 2 1 | 1 2 | 3 | | 0.008551 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.524587 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.707878 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.259484 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.353623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004082
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution (+/-): 14.6219 % / 85.3480 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.010651 |
| 2 1 | 1 2 | 3 | | -0.004077 |
| 5 6 | 1 1 | 13 | | -0.011641 |
| 5 6 | 2 1 | 14 | | -0.004954 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.233772 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.376755 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.470355 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.739819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.003474
Printed all double excitations greater than 0.199970
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= 1.296584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524483 14.271904
2 1.296948 35.291757
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= 1.296948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524484 14.271928
2 1.296938 35.291488
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.853953315320155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2578 %
Double Excitation Contribution (+/-): 0.1953 % / 0.5468 %
||T1||/||T2|| : 11.5646
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 | 13 | | 0.993984 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034730 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024931 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030622 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0417 %
Double Excitation Contribution (+/-): 51.1568 % / 48.8016 %
||T1||/||T2|| : 0.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.018110 |
| 2 1 | 1 2 | 3 | | 0.008549 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.524599 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.707859 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.259482 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.353631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004082
Printed all double excitations greater than 0.199958
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523393 14.242257
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523392 14.242209
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -193.627500130312598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2748 %
Double Excitation Contribution (+/-): 0.1907 % / 0.5345 %
||T1||/||T2|| : 11.6998
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 | 13 | | 0.994075 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034298 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024531 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017032
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.536244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5561237291 15.1328964601
2 1.3138431771 35.7514914835
3 1.4009229591 38.1210528898
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.594767953352090
@@ 3 2 -192.837048505331211
@@ 3 3 -192.749968723281427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3889 %
Double Excitation Contribution : 2.6111 %
||T1||/||T2|| : 6.1073
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 | 14 | | 0.985853 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.054615 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.060216 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076962 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.034044 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.034057 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.041520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0193 %
Double Excitation Contribution : 99.9807 %
||T1||/||T2|| : 0.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.007927 |
| 3 1 | 1 2 | 3 | | 0.004989 |
| 5 7 | 1 1 | 14 | | 0.009213 |
| 5 7 | 2 1 | 15 | | 0.003122 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.631811 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.744502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.002781
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4322 %
Double Excitation Contribution : 99.5678 %
||T1||/||T2|| : 0.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.023934 |
| 3 1 | 1 2 | 3 | | 0.015584 |
| 5 7 | 1 1 | 14 | | 0.057129 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.641949 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.731176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.013148
Printed all double excitations greater than 0.199567
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= 1.400923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555874 15.126094
2 1.317983 35.864134
3 1.368910 37.249939
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= 1.368910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555820 15.124619
2 1.318912 35.889429
3 1.369797 37.274078
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= 1.369797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555821 15.124666
2 1.318888 35.888769
3 1.369773 37.273415
Converged root to diff. 0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.781118852300807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4054 %
Double Excitation Contribution : 2.5946 %
||T1||/||T2|| : 6.1272
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 | 14 | | 0.985938 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.054394 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059986 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076733 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.033908 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.033751 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.041210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0200 %
Double Excitation Contribution : 99.9800 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.008060 |
| 3 1 | 1 2 | 3 | | 0.005082 |
| 5 7 | 1 1 | 14 | | 0.009422 |
| 5 7 | 2 1 | 15 | | 0.003069 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.634618 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.742020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.002830
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.490839 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.490832 |
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.490839 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.490839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 1.318888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555735 15.122319
2 1.320341 35.928295
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= 1.320341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555738 15.122394
2 1.320302 35.927244
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.830589719595224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4101 %
Double Excitation Contribution : 2.5899 %
||T1||/||T2|| : 6.1328
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 | 14 | | 0.985962 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.054331 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059920 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076668 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.033868 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.033666 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.041123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.008100 |
| 3 1 | 1 2 | 3 | | 0.005108 |
| 5 7 | 1 1 | 14 | | 0.009484 |
| 5 7 | 2 1 | 15 | | 0.003054 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.635431 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.741298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.002845
Printed all double excitations greater than 0.199980
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554702 15.094199
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554700 15.094163
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -193.596191365575663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4681 %
Double Excitation Contribution : 2.5319 %
||T1||/||T2|| : 6.2045
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 | 14 | | 0.986259 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.053545 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059072 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075787 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.033389 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.032641 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.040095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031824
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.438087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5247494998 14.2791602523
2 1.2929607988 35.1832530641
3 1.3062456698 35.5447527931
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -193.626142182650682
@@ 3 2 -192.857930883640819
@@ 3 3 -192.844646012640681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2542 %
Double Excitation Contribution (+/-): 0.1963 % / 0.5494 %
||T1||/||T2|| : 11.5365
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 | 14 | | 0.993965 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030706 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034818 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025013 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0402 %
Double Excitation Contribution (+/-): 52.1237 % / 47.8361 %
||T1||/||T2|| : 0.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.017817 |
| 3 1 | 1 2 | 3 | | -0.008358 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.264952 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.519734 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.714602 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.343442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.004009
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution (+/-): 13.8542 % / 86.1148 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.010856 |
| 3 1 | 1 2 | 3 | | 0.004147 |
| 5 7 | 1 1 | 14 | | 0.011768 |
| 5 7 | 2 1 | 15 | | 0.004920 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.466569 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.241146 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.366745 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.744882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.003518
Printed all double excitations greater than 0.199969
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= 1.306246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524506 14.272539
2 1.296686 35.284614
3 1.310106 35.649807
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= 1.310106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524516 14.272793
2 1.296581 35.281754
3 1.309997 35.646835
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= 1.309997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524515 14.272786
2 1.296584 35.281835
3 1.310000 35.646920
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.840891453274963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2578 %
Double Excitation Contribution (+/-): 0.1954 % / 0.5468 %
||T1||/||T2|| : 11.5645
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 | 14 | | 0.993984 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030622 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034730 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024931 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0416 %
Double Excitation Contribution (+/-): 51.1589 % / 48.7994 %
||T1||/||T2|| : 0.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.018107 |
| 3 1 | 1 2 | 3 | | -0.008551 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.259485 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.524586 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.707878 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.353623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004082
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution (+/-): 14.6219 % / 85.3480 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.010651 |
| 3 1 | 1 2 | 3 | | 0.004077 |
| 5 7 | 1 1 | 14 | | 0.011641 |
| 5 7 | 2 1 | 15 | | 0.004954 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.470361 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.233779 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.376755 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.739813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.003474
Printed all double excitations greater than 0.199970
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= 1.296584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524483 14.271904
2 1.296948 35.291757
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= 1.296948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524484 14.271928
2 1.296938 35.291488
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.853953315009846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2578 %
Double Excitation Contribution (+/-): 0.1953 % / 0.5468 %
||T1||/||T2|| : 11.5646
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 | 14 | | 0.993984 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030622 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034730 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024931 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0417 %
Double Excitation Contribution (+/-): 51.1568 % / 48.8016 %
||T1||/||T2|| : 0.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.018110 |
| 3 1 | 1 2 | 3 | | -0.008549 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.259483 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.524598 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.707859 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.353632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004082
Printed all double excitations greater than 0.199958
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523393 14.242257
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523392 14.242209
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -193.627500130240094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2748 %
Double Excitation Contribution (+/-): 0.1907 % / 0.5345 %
||T1||/||T2|| : 11.6998
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 | 14 | | 0.994075 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030209 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034298 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017032
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.377223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1866164627 32.2894764759
2 1.1892280558 32.3605415403
3 1.1971838174 32.5770288257
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.964275219744223
@@ 4 2 -192.961663626600625
@@ 4 3 -192.953707865006237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1166 %
Double Excitation Contribution : 3.8834 %
||T1||/||T2|| : 4.9750
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 | 10 | | 0.691998 |
| 7 6 | 1 1 | 8 | | -0.691998 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.085010 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.085010 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.085010 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.085010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1767 %
Double Excitation Contribution : 95.8233 %
||T1||/||T2|| : 0.2088
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 | 10 | | -0.144342 |
| 7 6 | 1 1 | 8 | | -0.144342 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.908106 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.328995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.040874
Printed all double excitations greater than 0.195779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2617 %
Double Excitation Contribution : 14.7383 %
||T1||/||T2|| : 2.4052
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 | 10 | | 0.652166 |
| 7 6 | 1 1 | 8 | | 0.652166 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.219748 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.101065 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.157026 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.115725 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.157026 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.115725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.184675
Printed all double excitations greater than 0.076781
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= 1.197184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.186805 32.294602
2 1.195968 32.543950
3 1.199518 32.640534
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= 1.199518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.186803 32.294542
2 1.195927 32.542836
3 1.199446 32.638596
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.951445302113882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2826 %
Double Excitation Contribution : 3.7174 %
||T1||/||T2|| : 5.0893
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 | 10 | | 0.692595 |
| 7 6 | 1 1 | 8 | | -0.692595 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.082534 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.082534 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.082534 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.082534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3998 %
Double Excitation Contribution : 45.6002 %
||T1||/||T2|| : 1.0922
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 | 10 | | -0.520933 |
| 7 6 | 1 1 | 8 | | -0.520933 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.605004 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.207492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.147512
Printed all double excitations greater than 0.135056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.0481 %
Double Excitation Contribution : 74.9519 %
||T1||/||T2|| : 0.5781
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 | 10 | | 0.353487 |
| 7 6 | 1 1 | 8 | | 0.353487 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.777878 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.299284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.100096
Printed all double excitations greater than 0.173150
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= 1.195927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.186806 32.294635
2 1.195989 32.544505
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.954903091658053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2826 %
Double Excitation Contribution : 3.7174 %
||T1||/||T2|| : 5.0893
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 | 10 | | 0.692595 |
| 7 6 | 1 1 | 8 | | -0.692595 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.082534 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.082534 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.082534 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.082534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3200 %
Double Excitation Contribution : 43.6800 %
||T1||/||T2|| : 1.1355
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 | 10 | | -0.530047 |
| 7 6 | 1 1 | 8 | | -0.530047 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.589963 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.201672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.150093
Printed all double excitations greater than 0.132182
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.186806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.186816 32.294896
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.964076063174247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2837 %
Double Excitation Contribution : 3.7163 %
||T1||/||T2|| : 5.0901
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 | 10 | | 0.692601 |
| 7 6 | 1 1 | 8 | | -0.692601 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.082516 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.082516 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.082516 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.082516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.196249
Printed all double excitations greater than 0.038555
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.312974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1422919786 31.0833459093
2 1.1484229198 31.2501773062
3 1.1843323015 32.2273212877
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -193.008599703837092
@@ 4 2 -193.002468762626563
@@ 4 3 -192.966559380948411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7338 %
Double Excitation Contribution (+/-): 0.0943 % / 99.1720 %
||T1||/||T2|| : 0.0860
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 | 10 | | 0.060438 |
| 7 6 | 1 1 | 8 | | -0.060438 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.922784 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.337676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.017132
Printed all double excitations greater than 0.199265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1057 %
Double Excitation Contribution (+/-): 0.0981 % / 0.7963 %
||T1||/||T2|| : 10.5269
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 | 10 | | 0.701763 |
| 7 6 | 1 1 | 8 | | 0.701763 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.052875 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.052875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9912 %
Double Excitation Contribution (+/-): 0.1107 % / 1.8981 %
||T1||/||T2|| : 6.9843
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 | 10 | | -0.698846 |
| 7 6 | 1 1 | 8 | | 0.698846 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.086906 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.086906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028347
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= 1.184332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148533 31.253159
2 1.148655 31.256504
3 1.184567 32.233707
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= 1.184567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148532 31.253157
2 1.148644 31.256201
3 1.184567 32.233702
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.966324902115929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1398 %
Double Excitation Contribution (+/-): 0.0977 % / 0.7625 %
||T1||/||T2|| : 10.7357
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 | 10 | | 0.701882 |
| 7 6 | 1 1 | 8 | | 0.701882 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.051214 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.051214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8488 %
Double Excitation Contribution (+/-): 0.0953 % / 99.0558 %
||T1||/||T2|| : 0.0925
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 | 10 | | 0.065005 |
| 7 6 | 1 1 | 8 | | -0.065005 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.921459 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.339130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.018426
Printed all double excitations greater than 0.199149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0530 %
Double Excitation Contribution (+/-): 0.1102 % / 1.8368 %
||T1||/||T2|| : 7.0966
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 | 10 | | -0.699066 |
| 7 6 | 1 1 | 8 | | 0.699066 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.084453 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.084453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027907
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= 1.148644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148547 31.253550
2 1.150332 31.302119
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= 1.150332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148546 31.253532
2 1.150254 31.299994
Converged root to diff. 0.000078 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -193.000638025525944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1398 %
Double Excitation Contribution (+/-): 0.0977 % / 0.7625 %
||T1||/||T2|| : 10.7357
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 | 10 | | 0.701882 |
| 7 6 | 1 1 | 8 | | 0.701882 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.051214 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.051214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8864 %
Double Excitation Contribution (+/-): 0.0956 % / 99.0179 %
||T1||/||T2|| : 0.0946
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 | 10 | | 0.066430 |
| 7 6 | 1 1 | 8 | | -0.066430 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.921075 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.339505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.018830
Printed all double excitations greater than 0.199112
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.148546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.148547 31.253551
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -193.002344782531480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1398 %
Double Excitation Contribution (+/-): 0.0977 % / 0.7625 %
||T1||/||T2|| : 10.7357
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 | 10 | | 0.701882 |
| 7 6 | 1 1 | 8 | | 0.701882 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.051214 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.051214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018549
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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= 1.557287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6114954865 16.6396386245
2 0.6750095074 18.3679430511
3 1.4880657007 40.4923275102
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.539396195974405
@@ 5 2 -193.475882175031217
@@ 5 3 -192.662825981770368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5333 %
Double Excitation Contribution : 1.4667 %
||T1||/||T2|| : 8.1962
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 | 22 | | -0.701711 |
| 3 7 | 1 1 | 24 | | 0.701711 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046381 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4306 %
Double Excitation Contribution : 1.5694 %
||T1||/||T2|| : 7.9196
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 | 22 | | 0.700214 |
| 3 7 | 1 1 | 24 | | 0.700214 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028984 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.045495 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028984 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.045495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7786 %
Double Excitation Contribution : 99.2214 %
||T1||/||T2|| : 0.0886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.079497 |
| 1 5 | 2 1 | 18 | | 0.021212 |
| 5 1 | 1 2 | 7 | | -0.031583 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | -0.607958 |
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.340910 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.607958 |
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | 0.340910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.017648
Printed all double excitations greater than 0.199220
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= 1.488066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611478 16.639159
2 0.674987 18.367328
3 1.490714 40.564384
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= 1.490714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611479 16.639181
2 0.674988 18.367355
3 1.490614 40.561683
Converged root to diff. 0.000099 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.660277210173462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5345 %
Double Excitation Contribution : 1.4655 %
||T1||/||T2|| : 8.1997
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 | 22 | | -0.701715 |
| 3 7 | 1 1 | 24 | | 0.701715 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046356 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4320 %
Double Excitation Contribution : 1.5680 %
||T1||/||T2|| : 7.9230
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 | 22 | | 0.700219 |
| 3 7 | 1 1 | 24 | | 0.700219 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028963 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.045473 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028963 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.045473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8064 %
Double Excitation Contribution : 99.1936 %
||T1||/||T2|| : 0.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.080583 |
| 1 5 | 2 1 | 18 | | 0.021322 |
| 5 1 | 1 2 | 7 | | -0.033134 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | -0.607300 |
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.341796 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.607300 |
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | 0.341796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.017960
Printed all double excitations greater than 0.199192
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611309 16.634571
2 0.674803 18.362313
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611309 16.634570
2 0.674803 18.362312
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -193.476089099609737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5472 %
Double Excitation Contribution : 1.4528 %
||T1||/||T2|| : 8.2361
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 | 22 | | -0.701761 |
| 3 7 | 1 1 | 24 | | 0.701761 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046081 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4467 %
Double Excitation Contribution : 1.5533 %
||T1||/||T2|| : 7.9612
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 | 22 | | 0.700268 |
| 3 7 | 1 1 | 24 | | 0.700268 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028719 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.045182 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028719 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.045182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024926
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611300 16.634316
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -193.539591801322786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5480 %
Double Excitation Contribution : 1.4520 %
||T1||/||T2|| : 8.2382
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 | 22 | | -0.701764 |
| 3 7 | 1 1 | 24 | | 0.701764 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.046067 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.046067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024100
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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= 1.443939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5429817160 14.7752840942
2 0.5836125724 15.8809059382
3 1.2868404746 35.0167105711
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -193.607909966383716
@@ 5 2 -193.567279109994729
@@ 5 3 -192.864051207831807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6571 %
Double Excitation Contribution (+/-): 0.0939 % / 0.2490 %
||T1||/||T2|| : 17.0483
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 | 22 | | 0.703756 |
| 3 7 | 1 1 | 24 | | 0.703756 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014515 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199657
Printed all double excitations greater than 0.011711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6155 %
Double Excitation Contribution (+/-): 0.0817 % / 0.3028 %
||T1||/||T2|| : 16.0961
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 | 22 | | 0.705327 |
| 3 7 | 1 1 | 24 | | -0.705327 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015856 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014675 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015856 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199615
Printed all double excitations greater than 0.012401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6457 %
Double Excitation Contribution (+/-): 0.0503 % / 98.3040 %
||T1||/||T2|| : 0.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.126557 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.695995 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.695995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.025657
Printed all double excitations greater than 0.198347
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= 1.286840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542903 14.773136
2 0.583559 15.879461
3 1.292937 35.182606
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= 1.292937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542907 14.773238
2 0.583562 15.879540
3 1.292713 35.176520
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= 1.292713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542906 14.773234
2 0.583562 15.879537
3 1.292722 35.176744
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.858170104172416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6577 %
Double Excitation Contribution (+/-): 0.0937 % / 0.2486 %
||T1||/||T2|| : 17.0627
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 | 22 | | 0.703758 |
| 3 7 | 1 1 | 24 | | 0.703758 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014505 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199657
Printed all double excitations greater than 0.011701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6161 %
Double Excitation Contribution (+/-): 0.0815 % / 0.3023 %
||T1||/||T2|| : 16.1090
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 | 22 | | 0.705330 |
| 3 7 | 1 1 | 24 | | -0.705330 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015837 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014665 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015837 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7027 %
Double Excitation Contribution (+/-): 0.0506 % / 98.2467 %
||T1||/||T2|| : 0.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.128556 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.695745 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.695745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.026097
Printed all double excitations greater than 0.198290
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542628 14.765663
2 0.583372 15.874373
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542628 14.765661
2 0.583372 15.874371
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -193.567519256655231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6600 %
Double Excitation Contribution (+/-): 0.0930 % / 0.2470 %
||T1||/||T2|| : 17.1209
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 | 22 | | 0.703765 |
| 3 7 | 1 1 | 24 | | 0.703765 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014439 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6186 %
Double Excitation Contribution (+/-): 0.0811 % / 0.3003 %
||T1||/||T2|| : 16.1620
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 | 22 | | 0.705339 |
| 3 7 | 1 1 | 24 | | -0.705339 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.015738 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014598 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.015738 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012351
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542611 14.765191
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -193.608280873229319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6600 %
Double Excitation Contribution (+/-): 0.0930 % / 0.2470 %
||T1||/||T2|| : 17.1209
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 | 22 | | 0.703765 |
| 3 7 | 1 1 | 24 | | 0.703765 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014439 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011662
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.303437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6996872521 19.0394586445
2 1.0544236680 28.6923275488
3 1.1596963606 31.5569432363
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.451204430295348
@@ 6 2 -193.096468014468201
@@ 6 3 -192.991195321782129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2930 %
Double Excitation Contribution : 2.7070 %
||T1||/||T2|| : 5.9951
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 | 14 | | 0.983972 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.065072 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035683 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.051701 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036449 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073096 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3767 %
Double Excitation Contribution : 2.6233 %
||T1||/||T2|| : 6.0926
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 | 15 | | 0.983822 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080655 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.059358 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4527 %
Double Excitation Contribution : 99.5473 %
||T1||/||T2|| : 0.0674
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 | 14 | | 0.037630 |
| 1 6 | 2 1 | 15 | | 0.051388 |
| 2 5 | 1 1 | 12 | | 0.018306 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.686125 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.689964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.013456
Printed all double excitations greater than 0.199547
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= 1.159696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699597 19.037016
2 1.054479 28.693827
3 1.164542 31.688809
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= 1.164542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699601 19.037121
2 1.054478 28.693804
3 1.164392 31.684705
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= 1.164392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699601 19.037118
2 1.054478 28.693805
3 1.164396 31.684833
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -192.986495476256323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3131 %
Double Excitation Contribution : 2.6869 %
||T1||/||T2|| : 6.0181
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 | 14 | | 0.984070 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.064420 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035609 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.051104 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036359 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072996 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4338 %
Double Excitation Contribution : 2.5662 %
||T1||/||T2|| : 6.1618
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 | 15 | | 0.984095 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.078491 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.057794 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4369 %
Double Excitation Contribution : 99.5631 %
||T1||/||T2|| : 0.0662
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 | 14 | | 0.037555 |
| 1 6 | 2 1 | 15 | | 0.049695 |
| 2 5 | 1 1 | 12 | | 0.018717 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.688059 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.687772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.013220
Printed all double excitations greater than 0.199563
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= 1.054478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699535 19.035324
2 1.054516 28.694841
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -193.096375644396744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3269 %
Double Excitation Contribution : 2.6731 %
||T1||/||T2|| : 6.0341
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 | 14 | | 0.984137 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.063956 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035558 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.050704 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036297 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072930 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4708 %
Double Excitation Contribution : 2.5292 %
||T1||/||T2|| : 6.2079
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 | 15 | | 0.984271 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077091 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.056690 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.034124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031807
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.699535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699352 19.030341
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.699352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699352 19.030338
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 -193.451539618300046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3669 %
Double Excitation Contribution : 2.6331 %
||T1||/||T2|| : 6.0809
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 | 14 | | 0.984335 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.062670 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035398 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049525 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.036116 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072699 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032454
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.275487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6863645521 18.6769295348
2 1.0074993205 27.4154511025
3 1.1339161526 30.8554280900
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -193.464527130344180
@@ 6 2 -193.143392361882917
@@ 6 3 -193.016975529835918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2922 %
Double Excitation Contribution (+/-): 0.1573 % / 0.5505 %
||T1||/||T2|| : 11.8443
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 | 14 | | 0.995116 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.021426 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.028278 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020375 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029379 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019160 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027232 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.021092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3542 %
Double Excitation Contribution (+/-): 0.1785 % / 0.4672 %
||T1||/||T2|| : 12.4037
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 | 15 | | 0.989893 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.019326 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026602 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018717 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2353 %
Double Excitation Contribution (+/-): 13.6658 % / 86.0988 %
||T1||/||T2|| : 0.0486
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 | 14 | | 0.024854 |
| 1 6 | 2 1 | 15 | | 0.026938 |
| 2 5 | 1 1 | 12 | | 0.026865 |
| 5 2 | 1 1 | 5 | | 0.016499 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.505023 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.366436 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.746514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.009703
Printed all double excitations greater than 0.199765
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= 1.133916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686258 18.674020
2 1.007526 27.416166
3 1.138519 30.980677
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= 1.138519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686263 18.674178
2 1.007526 27.416190
3 1.138375 30.976758
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= 1.138375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686263 18.674173
2 1.007526 27.416189
3 1.138379 30.976881
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -193.012512221405814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2976 %
Double Excitation Contribution (+/-): 0.1559 % / 0.5465 %
||T1||/||T2|| : 11.8901
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 | 14 | | 0.995142 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.021210 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027968 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020321 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029328 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019117 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027184 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3627 %
Double Excitation Contribution (+/-): 0.1756 % / 0.4617 %
||T1||/||T2|| : 12.4866
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 | 15 | | 0.989926 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.018960 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025990 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018694 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2265 %
Double Excitation Contribution (+/-): 13.6120 % / 86.1614 %
||T1||/||T2|| : 0.0477
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 | 14 | | 0.024079 |
| 1 6 | 2 1 | 15 | | 0.025347 |
| 2 5 | 1 1 | 12 | | 0.027470 |
| 5 2 | 1 1 | 5 | | 0.016509 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.506808 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.365666 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.745995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.009519
Printed all double excitations greater than 0.199773
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= 1.007526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686169 18.671619
2 1.007548 27.416775
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -193.143343700106641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3020 %
Double Excitation Contribution (+/-): 0.1547 % / 0.5433 %
||T1||/||T2|| : 11.9278
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 | 14 | | 0.995163 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.021039 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027712 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020274 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029285 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019079 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027145 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3694 %
Double Excitation Contribution (+/-): 0.1734 % / 0.4572 %
||T1||/||T2|| : 12.5531
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 | 15 | | 0.989955 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.018637 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025492 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018671 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015882
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685969 18.666174
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685969 18.666168
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 -193.464922605162599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3118 %
Double Excitation Contribution (+/-): 0.1523 % / 0.5360 %
||T1||/||T2|| : 12.0125
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 | 14 | | 0.995212 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020649 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027145 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020169 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029184 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018990 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027052 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016592
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.303437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6996872521 19.0394586446
2 1.0544236680 28.6923275491
3 1.1596963614 31.5569432560
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.451204430292307
@@ 7 2 -193.096468014459617
@@ 7 3 -192.991195321058228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2930 %
Double Excitation Contribution : 2.7070 %
||T1||/||T2|| : 5.9951
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 | 15 | | 0.983972 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035683 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.065072 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.051701 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036449 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052680 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3767 %
Double Excitation Contribution : 2.6233 %
||T1||/||T2|| : 6.0926
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 | 16 | | 0.983822 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080652 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.059360 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4527 %
Double Excitation Contribution : 99.5473 %
||T1||/||T2|| : 0.0674
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 | 15 | | 0.037630 |
| 1 7 | 2 1 | 16 | | 0.051388 |
| 3 5 | 1 1 | 12 | | 0.018306 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.686015 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.690074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.013456
Printed all double excitations greater than 0.199547
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= 1.159696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699597 19.037016
2 1.054479 28.693827
3 1.164542 31.688809
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= 1.164542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699601 19.037121
2 1.054478 28.693804
3 1.164392 31.684705
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= 1.164392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699601 19.037118
2 1.054478 28.693805
3 1.164396 31.684832
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -192.986495478614728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3131 %
Double Excitation Contribution : 2.6869 %
||T1||/||T2|| : 6.0181
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 | 15 | | 0.984070 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035609 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.064420 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.051104 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036359 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052577 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4338 %
Double Excitation Contribution : 2.5662 %
||T1||/||T2|| : 6.1618
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 | 16 | | 0.984095 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.078488 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.057796 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4369 %
Double Excitation Contribution : 99.5631 %
||T1||/||T2|| : 0.0662
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 | 15 | | 0.037555 |
| 1 7 | 2 1 | 16 | | 0.049695 |
| 3 5 | 1 1 | 12 | | 0.018717 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.688008 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.687824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.013220
Printed all double excitations greater than 0.199563
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= 1.054478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699535 19.035324
2 1.054516 28.694841
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -193.096375644391543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3269 %
Double Excitation Contribution : 2.6731 %
||T1||/||T2|| : 6.0341
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 | 15 | | 0.984137 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035558 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.063956 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.050703 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036297 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052509 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4708 %
Double Excitation Contribution : 2.5292 %
||T1||/||T2|| : 6.2079
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 | 16 | | 0.984271 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077091 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.056690 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.034124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031807
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.699535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699352 19.030341
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.699352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.699352 19.030338
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 -193.451539618298995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3669 %
Double Excitation Contribution : 2.6331 %
||T1||/||T2|| : 6.0809
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 | 15 | | 0.984335 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035398 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.062670 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049525 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.036116 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052285 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032454
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.275487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6863645521 18.6769295348
2 1.0074993205 27.4154511025
3 1.1339161526 30.8554280898
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -193.464527130343868
@@ 7 2 -193.143392361884423
@@ 7 3 -193.016975529843904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2922 %
Double Excitation Contribution (+/-): 0.1573 % / 0.5505 %
||T1||/||T2|| : 11.8443
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 | 15 | | 0.995116 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.021426 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.021092 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.028278 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019160 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020375 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027232 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3542 %
Double Excitation Contribution (+/-): 0.1785 % / 0.4672 %
||T1||/||T2|| : 12.4037
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 | 16 | | 0.989893 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.019326 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023372 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026602 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2353 %
Double Excitation Contribution (+/-): 13.6658 % / 86.0988 %
||T1||/||T2|| : 0.0486
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 | 15 | | 0.024854 |
| 1 7 | 2 1 | 16 | | 0.026938 |
| 3 5 | 1 1 | 12 | | 0.026865 |
| 5 3 | 1 1 | 6 | | 0.016499 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.505021 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.366436 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.746516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.009703
Printed all double excitations greater than 0.199765
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= 1.133916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686258 18.674020
2 1.007526 27.416166
3 1.138519 30.980677
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= 1.138519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686263 18.674178
2 1.007526 27.416190
3 1.138375 30.976758
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= 1.138375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686263 18.674173
2 1.007526 27.416189
3 1.138379 30.976881
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -193.012512221406809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2976 %
Double Excitation Contribution (+/-): 0.1559 % / 0.5465 %
||T1||/||T2|| : 11.8901
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 | 15 | | 0.995142 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.021210 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020826 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027968 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019117 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020321 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027184 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3627 %
Double Excitation Contribution (+/-): 0.1756 % / 0.4617 %
||T1||/||T2|| : 12.4866
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 | 16 | | 0.989926 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.018960 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022770 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025990 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2265 %
Double Excitation Contribution (+/-): 13.6120 % / 86.1614 %
||T1||/||T2|| : 0.0477
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 | 15 | | 0.024079 |
| 1 7 | 2 1 | 16 | | 0.025347 |
| 3 5 | 1 1 | 12 | | 0.027470 |
| 5 3 | 1 1 | 6 | | 0.016509 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.506808 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.365666 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.745996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.009519
Printed all double excitations greater than 0.199773
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= 1.007526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686169 18.671619
2 1.007548 27.416775
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -193.143343700107465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3020 %
Double Excitation Contribution (+/-): 0.1547 % / 0.5433 %
||T1||/||T2|| : 11.9278
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 | 15 | | 0.995163 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.021039 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020611 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027712 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019079 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020274 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027145 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3694 %
Double Excitation Contribution (+/-): 0.1734 % / 0.4572 %
||T1||/||T2|| : 12.5531
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 | 16 | | 0.989955 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.018637 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022319 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025492 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015882
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685969 18.666174
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685969 18.666168
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 -193.464922605164560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3118 %
Double Excitation Contribution (+/-): 0.1523 % / 0.5360 %
||T1||/||T2|| : 12.0125
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 | 15 | | 0.995212 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020649 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020153 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027145 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018990 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020169 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027052 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016592
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.435476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6114626218 16.6387443318
2 0.6146986250 16.7268004576
3 1.2468342738 33.9280864708
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.539429060624315
@@ 8 2 -193.536193057447662
@@ 8 3 -192.904057408613170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5354 %
Double Excitation Contribution : 1.4646 %
||T1||/||T2|| : 8.2025
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 | 10 | | 0.701719 |
| 3 6 | 1 1 | 8 | | 0.701719 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037396 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030379 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030379 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5992 %
Double Excitation Contribution : 1.4008 %
||T1||/||T2|| : 8.3897
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 | 10 | | -0.701906 |
| 3 6 | 1 1 | 8 | | 0.701906 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037431 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027638 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027638 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution : 99.9996 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.001345 |
| 2 7 | 2 1 | 11 | | 0.000504 |
| 3 6 | 1 1 | 8 | | 0.001345 |
| 3 6 | 2 1 | 9 | | -0.000504 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704751 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
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= 1.246834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611419 16.637570
2 0.614655 16.725621
3 1.255812 34.172381
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= 1.255812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611419 16.637553
2 0.614658 16.725686
3 1.255407 34.161373
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= 1.255407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611419 16.637550
2 0.614658 16.725683
3 1.255426 34.161869
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.895466054969773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5384 %
Double Excitation Contribution : 1.4616 %
||T1||/||T2|| : 8.2108
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 | 10 | | 0.701729 |
| 3 6 | 1 1 | 8 | | 0.701729 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037347 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030328 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030328 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6017 %
Double Excitation Contribution : 1.3983 %
||T1||/||T2|| : 8.3973
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 | 10 | | -0.701915 |
| 3 6 | 1 1 | 8 | | 0.701915 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037387 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027596 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027596 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution : 99.9996 %
||T1||/||T2|| : 0.0021
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 | 10 | | -0.001359 |
| 2 7 | 2 1 | 11 | | 0.000500 |
| 3 6 | 1 1 | 8 | | 0.001359 |
| 3 6 | 2 1 | 9 | | -0.000500 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704699 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611299 16.634294
2 0.614535 16.722360
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611299 16.634293
2 0.614535 16.722360
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -193.536356250064955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5479 %
Double Excitation Contribution : 1.4521 %
||T1||/||T2|| : 8.2382
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 | 10 | | 0.701764 |
| 3 6 | 1 1 | 8 | | 0.701763 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037189 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030166 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030166 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6098 %
Double Excitation Contribution : 1.3902 %
||T1||/||T2|| : 8.4222
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 | 10 | | -0.701944 |
| 3 6 | 1 1 | 8 | | 0.701944 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037215 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027448 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027448 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023581
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611298 16.634277
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -193.539593243146470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5479 %
Double Excitation Contribution : 1.4521 %
||T1||/||T2|| : 8.2382
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 | 10 | | 0.701764 |
| 3 6 | 1 1 | 8 | | 0.701763 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037189 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.030166 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.030166 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024100
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.403185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5835980601 15.8805110382
2 0.6171023802 16.7922099657
3 1.2230535026 33.2809787699
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -193.567293622302003
@@ 8 2 -193.533789302180139
@@ 8 3 -192.927838179775335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6157 %
Double Excitation Contribution (+/-): 0.0817 % / 0.3027 %
||T1||/||T2|| : 16.0997
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 | 10 | | 0.705328 |
| 3 6 | 1 1 | 8 | | 0.705328 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016280 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014239 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014239 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199615
Printed all double excitations greater than 0.012399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5804 %
Double Excitation Contribution (+/-): 0.0873 % / 0.3323 %
||T1||/||T2|| : 15.4044
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 | 10 | | 0.705392 |
| 3 6 | 1 1 | 8 | | -0.705392 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.016303 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.015560 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015560 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199580
Printed all double excitations greater than 0.012956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution (+/-): 99.2791 % / 0.7207 %
||T1||/||T2|| : 0.0016
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 | 10 | | 0.000901 |
| 2 7 | 2 1 | 11 | | 0.000625 |
| 3 6 | 1 1 | 8 | | -0.000901 |
| 3 6 | 2 1 | 9 | | -0.000625 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.993486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.000315
Printed all double excitations greater than 0.200000
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= 1.223054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583539 15.878910
2 0.617052 16.790834
3 1.231092 33.499716
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= 1.231092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583543 15.879010
2 0.617055 16.790930
3 1.230751 33.490446
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= 1.230751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583543 15.879006
2 0.617055 16.790926
3 1.230766 33.490840
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.920125931812350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6164 %
Double Excitation Contribution (+/-): 0.0815 % / 0.3021 %
||T1||/||T2|| : 16.1142
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 | 10 | | 0.705331 |
| 3 6 | 1 1 | 8 | | 0.705331 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016264 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014222 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014222 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5812 %
Double Excitation Contribution (+/-): 0.0872 % / 0.3316 %
||T1||/||T2|| : 15.4202
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 | 10 | | 0.705395 |
| 3 6 | 1 1 | 8 | | -0.705395 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.016283 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.015536 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015536 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199581
Printed all double excitations greater than 0.012943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0002 %
Double Excitation Contribution (+/-): 99.2633 % / 0.7365 %
||T1||/||T2|| : 0.0016
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 | 10 | | 0.000875 |
| 2 7 | 2 1 | 11 | | 0.000627 |
| 3 6 | 1 1 | 8 | | -0.000875 |
| 3 6 | 2 1 | 9 | | -0.000627 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.993338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.000310
Printed all double excitations greater than 0.200000
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.617055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583380 15.874571
2 0.616913 16.787057
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.616913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583380 15.874569
2 0.616913 16.787056
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -193.533978701635164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6185 %
Double Excitation Contribution (+/-): 0.0811 % / 0.3004 %
||T1||/||T2|| : 16.1598
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 | 10 | | 0.705338 |
| 3 6 | 1 1 | 8 | | 0.705338 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016193 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014150 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014150 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5839 %
Double Excitation Contribution (+/-): 0.0867 % / 0.3293 %
||T1||/||T2|| : 15.4706
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 | 10 | | 0.705405 |
| 3 6 | 1 1 | 8 | | -0.705405 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.016209 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.015450 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015450 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199583
Printed all double excitations greater than 0.012901
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583368 15.874261
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -193.567523310950691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6185 %
Double Excitation Contribution (+/-): 0.0811 % / 0.3004 %
||T1||/||T2|| : 16.1598
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 | 10 | | 0.705338 |
| 3 6 | 1 1 | 8 | | 0.705338 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016193 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014150 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014150 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012353
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -193.8263702746
Total MP2 energy: -194.1413353194
Total CC2 energy: -194.1423031867
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2071805 | 32.84905 | 264945.497 | 99.27 |
| ^1Ag | 2 | 1.3944752 | 37.94560 | 306051.928 | 98.62 |
| ^1Ag | 3 | 1.6073948 | 43.73944 | 352782.387 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0954699 | 29.80925 | 240427.842 | 99.79 |
| ^3Ag | 2 | 1.1539915 | 31.40171 | 253271.855 | 99.74 |
| ^3Ag | 3 | 1.4842581 | 40.38872 | 325756.990 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5493937 | 14.94976 | 120577.970 | 98.09 |
| ^1B3u | 2 | 1.6535379 | 44.99505 | 362909.613 | 98.04 |
| ^1B3u | 3 | 2.1643321 | 58.89447 | 475015.990 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5176771 | 14.08671 | 113616.989 | 99.38 |
| ^3B3u | 2 | 1.6154055 | 43.95742 | 354540.521 | 99.42 |
| ^3B3u | 3 | 2.1425305 | 58.30122 | 470231.085 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5493937 | 14.94976 | 120577.976 | 98.09 |
| ^1B2u | 2 | 1.6535378 | 44.99505 | 362909.598 | 98.04 |
| ^1B2u | 3 | 2.1643328 | 58.89449 | 475016.147 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5176771 | 14.08671 | 113616.980 | 99.38 |
| ^3B2u | 2 | 1.6154054 | 43.95742 | 354540.496 | 99.42 |
| ^3B2u | 3 | 2.1425312 | 58.30124 | 470231.241 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1932247 | 32.46930 | 261882.558 | 99.20 |
| ^1B1g | 2 | 1.2071805 | 32.84905 | 264945.504 | 99.14 |
| ^1B1g | 3 | 1.9434099 | 52.88287 | 426529.166 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1539915 | 31.40171 | 253271.855 | 99.74 |
| ^3B1g | 2 | 1.1937237 | 32.48287 | 261992.062 | 99.70 |
| ^3B1g | 3 | 1.9434089 | 52.88285 | 426528.944 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6131617 | 16.68498 | 134573.440 | 98.97 |
| ^1B1u | 2 | 0.6788133 | 18.47145 | 148982.301 | 98.88 |
| ^1B1u | 3 | 1.5576479 | 42.38576 | 341864.203 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5442105 | 14.80872 | 119440.390 | 99.71 |
| ^3B1u | 2 | 0.5845528 | 15.90649 | 128294.500 | 99.68 |
| ^3B1u | 3 | 1.4866317 | 40.45331 | 326277.951 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7013016 | 19.08339 | 153917.904 | 98.42 |
| ^1B2g | 2 | 1.0573330 | 28.77149 | 232057.765 | 98.79 |
| ^1B2g | 3 | 1.6232165 | 44.16997 | 356254.842 | 97.57 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6864565 | 18.67943 | 150659.783 | 99.52 |
| ^3B2g | 2 | 1.0099008 | 27.48080 | 221647.608 | 99.61 |
| ^3B2g | 3 | 1.6076087 | 43.74526 | 352829.332 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7013014 | 19.08338 | 153917.875 | 98.42 |
| ^1B3g | 2 | 1.0573331 | 28.77150 | 232057.800 | 98.79 |
| ^1B3g | 3 | 1.6232167 | 44.16997 | 356254.886 | 97.57 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6864565 | 18.67943 | 150659.782 | 99.52 |
| ^3B3g | 2 | 1.0099011 | 27.48081 | 221647.663 | 99.61 |
| ^3B3g | 3 | 1.6076094 | 43.74528 | 352829.479 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6131619 | 16.68498 | 134573.485 | 98.97 |
| ^1Au | 2 | 0.6165922 | 16.77833 | 135326.351 | 99.00 |
| ^1Au | 3 | 2.1441486 | 58.34525 | 470586.225 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5845528 | 15.90649 | 128294.500 | 99.68 |
| ^3Au | 2 | 0.6184476 | 16.82881 | 135733.551 | 99.66 |
| ^3Au | 3 | 2.1441481 | 58.34524 | 470586.120 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.9351226666
2 ^1Ag -192.7478279843
3 ^1Ag -192.5349083476
1 ^3Ag -193.0468333254
2 ^3Ag -192.9883116964
3 ^3Ag -192.6580451164
1 ^1B3u -193.5929095267
2 ^1B3u -192.4887653079
3 ^1B3u -191.9779710643
1 ^3B3u -193.6246260904
2 ^3B3u -192.5268976988
3 ^3B3u -191.9997726993
1 ^1B2u -193.5929094973
2 ^1B2u -192.4887653756
3 ^1B2u -191.9779703499
1 ^3B2u -193.6246261320
2 ^3B2u -192.5268978101
3 ^3B2u -191.9997719852
1 ^1B1g -192.9490784442
2 ^1B1g -192.9351226375
3 ^1B1g -192.1988932920
1 ^3B1g -192.9883116964
2 ^3B1g -192.9485795057
3 ^3B1g -192.1988943058
1 ^1B1u -193.5291414702
2 ^1B1u -193.4634898704
3 ^1B1u -192.5846552505
1 ^3B1u -193.5980927208
2 ^3B1u -193.5577504262
3 ^3B1u -192.6556714423
1 ^1B2g -193.4410016064
2 ^1B2g -193.0849701998
3 ^1B2g -192.5190866763
1 ^3B2g -193.4558467020
2 ^3B2g -193.1324023672
3 ^3B2g -192.5346944479
1 ^1B3g -193.4410017417
2 ^1B3g -193.0849700412
3 ^1B3g -192.5190864770
1 ^3B3g -193.4558467049
2 ^3B3g -193.1324021172
3 ^3B3g -192.5346937800
1 ^1Au -193.5291412655
2 ^1Au -193.5257109574
3 ^1Au -191.9981545585
1 ^3Au -193.5577504262
2 ^3Au -193.5238556177
3 ^3Au -191.9981550370
Total SCF energy: -193.8263702746
Total RSTAR energy: -194.1423031867
Total CCSD energy: -194.1476653955
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2021768 | 32.71290 | 263847.318 | 98.07 |
| ^1Ag | 2 | 1.2890558 | 35.07699 | 282915.042 | 1.77 |
| ^1Ag | 3 | 1.3818798 | 37.60286 | 303287.566 | 79.20 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0921535 | 29.71901 | 239699.976 | 99.73 |
| ^3Ag | 2 | 1.1507488 | 31.31347 | 252560.166 | 99.55 |
| ^3Ag | 3 | 1.3129735 | 35.72783 | 288164.379 | 0.26 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5505826 | 14.98211 | 120838.910 | 97.75 |
| ^1B3u | 2 | 1.4450161 | 39.32089 | 317144.374 | 0.04 |
| ^1B3u | 3 | 1.5362444 | 41.80334 | 337166.676 | 0.49 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5189011 | 14.12002 | 113885.629 | 99.36 |
| ^3B3u | 2 | 1.4181190 | 38.58898 | 311241.151 | 0.11 |
| ^3B3u | 3 | 1.4380876 | 39.13235 | 315623.733 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5505826 | 14.98211 | 120838.911 | 97.75 |
| ^1B2u | 2 | 1.4450161 | 39.32089 | 317144.377 | 0.04 |
| ^1B2u | 3 | 1.5362442 | 41.80333 | 337166.629 | 0.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5189012 | 14.12002 | 113885.655 | 99.36 |
| ^3B2u | 2 | 1.4181190 | 38.58898 | 311241.136 | 0.11 |
| ^3B2u | 3 | 1.4380874 | 39.13235 | 315623.706 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1896176 | 32.37114 | 261090.873 | 98.12 |
| ^1B1g | 2 | 1.2021762 | 32.71288 | 263847.173 | 96.95 |
| ^1B1g | 3 | 1.3772227 | 37.47614 | 302265.442 | 0.13 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1507487 | 31.31347 | 252560.153 | 99.55 |
| ^3B1g | 2 | 1.1885778 | 32.34285 | 260862.667 | 99.30 |
| ^3B1g | 3 | 1.3129735 | 35.72783 | 288164.381 | 0.26 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6107610 | 16.61965 | 134046.554 | 98.62 |
| ^1B1u | 2 | 0.6750053 | 18.36783 | 148146.543 | 98.53 |
| ^1B1u | 3 | 1.5572870 | 42.37593 | 341784.987 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5413895 | 14.73196 | 118821.251 | 99.68 |
| ^3B1u | 2 | 0.5825263 | 15.85135 | 127849.739 | 99.64 |
| ^3B1u | 3 | 1.4439393 | 39.29159 | 316908.043 | 13.50 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6976291 | 18.98345 | 153111.893 | 97.76 |
| ^1B2g | 2 | 1.0548914 | 28.70506 | 231521.903 | 98.20 |
| ^1B2g | 3 | 1.3034374 | 35.46834 | 286071.438 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6837733 | 18.60642 | 150070.883 | 99.41 |
| ^3B2g | 2 | 1.0074951 | 27.41534 | 221119.619 | 99.50 |
| ^3B2g | 3 | 1.2754875 | 34.70778 | 279937.146 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6976291 | 18.98345 | 153111.893 | 97.76 |
| ^1B3g | 2 | 1.0548914 | 28.70506 | 231521.903 | 98.20 |
| ^1B3g | 3 | 1.3034374 | 35.46834 | 286071.438 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6837733 | 18.60642 | 150070.883 | 99.41 |
| ^3B3g | 2 | 1.0074951 | 27.41534 | 221119.620 | 99.50 |
| ^3B3g | 3 | 1.2754875 | 34.70778 | 279937.146 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6107610 | 16.61965 | 134046.554 | 98.62 |
| ^1Au | 2 | 0.6139410 | 16.70619 | 134744.484 | 98.67 |
| ^1Au | 3 | 1.4354757 | 39.06128 | 315050.495 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5825263 | 15.85135 | 127849.739 | 99.64 |
| ^3Au | 2 | 0.6161571 | 16.76649 | 135230.856 | 99.60 |
| ^3Au | 3 | 1.4031852 | 38.18261 | 307963.557 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.9454885483
2 ^1Ag -192.8586096046
3 ^1Ag -192.7657855556
1 ^3Ag -193.0555119347
2 ^3Ag -192.9969165965
3 ^3Ag -192.8346918643
1 ^1B3u -193.5970828026
2 ^1B3u -192.7026492923
3 ^1B3u -192.6114209677
1 ^3B3u -193.6287642864
2 ^3B3u -192.7295463559
3 ^3B3u -192.7095778410
1 ^1B2u -193.5970827991
2 ^1B2u -192.7026492748
3 ^1B2u -192.6114211829
1 ^3B2u -193.6287641678
2 ^3B2u -192.7295464226
3 ^3B2u -192.7095779658
1 ^1B1g -192.9580478369
2 ^1B1g -192.9454892090
3 ^1B1g -192.7704426941
1 ^3B1g -192.9969166544
2 ^3B1g -192.9590876202
3 ^3B1g -192.8346918536
1 ^1B1u -193.5369043516
2 ^1B1u -193.4726600746
3 ^1B1u -192.5903783953
1 ^3B1u -193.6062759344
2 ^3B1u -193.5651391195
3 ^3B1u -192.7037260941
1 ^1B2g -193.4500362743
2 ^1B2g -193.0927739760
3 ^1B2g -192.8442280079
1 ^3B2g -193.4638921355
2 ^3B2g -193.1401702689
3 ^3B2g -192.8721778963
1 ^1B3g -193.4500362742
2 ^1B3g -193.0927739760
3 ^1B3g -192.8442280053
1 ^3B3g -193.4638921361
2 ^3B3g -193.1401702687
3 ^3B3g -192.8721778959
1 ^1Au -193.5369043515
2 ^1Au -193.5337243493
3 ^1Au -192.7121897038
1 ^3Au -193.5651391195
2 ^3Au -193.5315082728
3 ^3Au -192.7444801703
Total SCF energy: -193.8263702746
Total RSTAR energy: -194.1476653955
Total CC3 energy: -194.1508916824
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1880828 | 32.32938 | 260754.025 | 0.37 |
| ^1Ag | 2 | 1.1959928 | 32.54462 | 262490.076 | 71.42 |
| ^1Ag | 3 | 1.1994494 | 32.63868 | 263248.703 | 39.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0915885 | 29.70363 | 239575.974 | 99.65 |
| ^3Ag | 2 | 1.1485619 | 31.25396 | 252080.202 | 99.15 |
| ^3Ag | 3 | 1.2068865 | 32.84105 | 264880.958 | 2.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5547003 | 15.09416 | 121742.649 | 97.47 |
| ^1B3u | 2 | 1.3203012 | 35.92722 | 289772.610 | 0.02 |
| ^1B3u | 3 | 1.3697734 | 37.27343 | 300630.512 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5233916 | 14.24221 | 114871.167 | 99.27 |
| ^3B3u | 2 | 1.2969384 | 35.29149 | 284645.067 | 0.04 |
| ^3B3u | 3 | 1.3100002 | 35.64692 | 287511.815 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5547003 | 15.09416 | 121742.646 | 97.47 |
| ^1B2u | 2 | 1.3203020 | 35.92724 | 289772.784 | 0.02 |
| ^1B2u | 3 | 1.3697728 | 37.27341 | 300630.384 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5233916 | 14.24221 | 114871.167 | 99.27 |
| ^3B2u | 2 | 1.2969384 | 35.29149 | 284645.067 | 0.04 |
| ^3B2u | 3 | 1.3100002 | 35.64692 | 287511.815 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1868156 | 32.29490 | 260475.918 | 96.28 |
| ^1B1g | 2 | 1.1959886 | 32.54451 | 262489.153 | 56.32 |
| ^1B1g | 3 | 1.1994464 | 32.63860 | 263248.050 | 25.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1485469 | 31.25355 | 252076.905 | 99.14 |
| ^3B1g | 2 | 1.1502537 | 31.29999 | 252451.495 | 0.89 |
| ^3B1g | 3 | 1.1845668 | 32.23370 | 259982.355 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6112999 | 16.63432 | 134164.815 | 98.55 |
| ^1B1u | 2 | 0.6748026 | 18.36231 | 148102.047 | 98.45 |
| ^1B1u | 3 | 1.4906145 | 40.56168 | 327152.059 | 0.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5426108 | 14.76519 | 119089.306 | 99.66 |
| ^3B1u | 2 | 0.5833724 | 15.87437 | 128035.447 | 99.62 |
| ^3B1u | 3 | 1.2927216 | 35.17674 | 283719.589 | 1.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6993521 | 19.03034 | 153490.035 | 97.37 |
| ^1B2g | 2 | 1.0545160 | 28.69484 | 231439.517 | 97.47 |
| ^1B2g | 3 | 1.1643962 | 31.68483 | 255555.426 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6859691 | 18.66617 | 150552.809 | 99.31 |
| ^3B2g | 2 | 1.0075480 | 27.41678 | 221131.220 | 99.37 |
| ^3B2g | 3 | 1.1383795 | 30.97688 | 249845.410 | 0.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6993521 | 19.03034 | 153490.035 | 97.37 |
| ^1B3g | 2 | 1.0545160 | 28.69484 | 231439.517 | 97.47 |
| ^1B3g | 3 | 1.1643962 | 31.68483 | 255555.425 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6859691 | 18.66617 | 150552.809 | 99.31 |
| ^3B3g | 2 | 1.0075480 | 27.41678 | 221131.220 | 99.37 |
| ^3B3g | 3 | 1.1383795 | 30.97688 | 249845.410 | 0.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6112984 | 16.63428 | 134164.498 | 98.55 |
| ^1Au | 2 | 0.6145354 | 16.72236 | 134874.936 | 98.61 |
| ^1Au | 3 | 1.2554256 | 34.16187 | 275534.074 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5833684 | 15.87426 | 128034.557 | 99.62 |
| ^3Au | 2 | 0.6169130 | 16.78706 | 135396.748 | 99.58 |
| ^3Au | 3 | 1.2307658 | 33.49084 | 270121.857 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.9628089164
2 ^1Ag -192.9548988859
3 ^1Ag -192.9514423240
1 ^3Ag -193.0593032150
2 ^3Ag -193.0023297620
3 ^3Ag -192.9440052229
1 ^1B3u -193.5961913526
2 ^1B3u -192.8305905097
3 ^1B3u -192.7811182721
1 ^3B3u -193.6275001303
2 ^3B3u -192.8539533153
3 ^3B3u -192.8408914534
1 ^1B2u -193.5961913656
2 ^1B2u -192.8305897196
3 ^1B2u -192.7811188523
1 ^3B2u -193.6275001302
2 ^3B2u -192.8539533150
3 ^3B2u -192.8408914533
1 ^1B1g -192.9640760632
2 ^1B1g -192.9549030917
3 ^1B1g -192.9514453021
1 ^3B1g -193.0023447825
2 ^3B1g -193.0006380255
3 ^3B1g -192.9663249021
1 ^1B1u -193.5395918013
2 ^1B1u -193.4760890996
3 ^1B1u -192.6602772102
1 ^3B1u -193.6082808732
2 ^3B1u -193.5675192567
3 ^3B1u -192.8581701042
1 ^1B2g -193.4515396183
2 ^1B2g -193.0963756444
3 ^1B2g -192.9864954763
1 ^3B2g -193.4649226052
2 ^3B2g -193.1433437001
3 ^3B2g -193.0125122214
1 ^1B3g -193.4515396183
2 ^1B3g -193.0963756444
3 ^1B3g -192.9864954786
1 ^3B3g -193.4649226052
2 ^3B3g -193.1433437001
3 ^3B3g -193.0125122214
1 ^1Au -193.5395932431
2 ^1Au -193.5363562501
3 ^1Au -192.8954660550
1 ^3Au -193.5675233110
2 ^3Au -193.5339787016
3 ^3Au -192.9201259318
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1559.114 293.772
Date and time (Linux) : Wed Oct 9 10:01:20 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 59 seconds
Total wall time used in DALTON: 4 minutes 54 seconds
Date and time (Linux) : Wed Oct 9 10:01:20 2019
Host name : nazare070.cluster
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