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BSE-PES/Data/diatomics/F2/DZ/f2_f2-25.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 09:48:55 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.25000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.625296 0.000000 1.000000 0.000000
IC 16.625296 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30398.20 MHz ( 1.013975 cm-1)
@ Nuclear repulsion energy : 32.400000000000 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: 0.05 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.386807 -1.835363 -0.786434
Huckel EHT eigenvalues for symmetry : 2
-0.812563
Huckel EHT eigenvalues for symmetry : 3
-0.812563
Huckel EHT eigenvalues for symmetry : 5
-26.387235 -1.433636 -0.540925
Huckel EHT eigenvalues for symmetry : 6
-0.647437
Huckel EHT eigenvalues for symmetry : 7
-0.647437
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:48:55 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.567053392 2.01D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003412
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.683287854 3.67D-01 -1.16D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997868
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.689143204 9.53D-02 -5.86D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000575
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.689708108 2.98D-02 -5.65D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999603
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.689758289 4.27D-03 -5.02D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999822
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.689759308 3.18D-04 -1.02D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999798
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.689759314 2.78D-05 -6.32D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999799
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.689759314 2.42D-06 -5.14D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999799
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.689759314 3.74D-07 -3.69D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.689759314085 3.74D-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 -26.42319023 -1.82034053 -0.77987944 1.48680656 1.72277510
3.46604382 3.85137380 7.48237774
2 B3u -0.82833222 1.32390937 3.56294328
3 B2u -0.82833222 1.32390937 3.56294328
4 B1g 3.85137380
5 B1u -26.42287823 -1.47417127 0.17546701 1.32437464 2.19347441
3.94433967 5.21345098 8.06725789
6 B2g -0.64405955 1.49512726 4.29525791
7 B3g -0.64405955 1.49512726 4.29525791
8 Au 3.94433967
E(LUMO) : 0.17546701 au (symmetry 5)
- E(HOMO) : -0.64405955 au (symmetry 7)
------------------------------------------
gap : 0.81952657 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.022 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.689759314085
@ Nuclear repulsion: 32.400000000000
@ Electronic energy: -231.089759314085
@ Final gradient norm: 0.000000374093
Date and time (Linux) : Wed Oct 9 09:48:55 2019
Host name : nazare079.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 0.7074 -0.0027 0.0039 -0.2982 0.2312 -0.0679 -0.0000
2 F :s 0.0023 0.6533 0.1981 -1.3271 1.0045 -0.4331 -0.0000
3 F :s -0.0004 -0.0371 0.0694 1.7527 -1.1069 0.2480 0.0000
4 F :pz -0.0012 -0.1265 0.6534 -0.5568 -0.8267 0.2733 0.0000
5 F :pz 0.0009 0.0215 -0.0170 0.7188 0.9446 -0.2226 -0.0000
6 F :dxx -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 0.3525
7 F :dyy -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 -0.3525
8 F :dzz -0.0006 0.0113 -0.0224 -0.0732 0.1410 0.4084 0.0000
Orbital 8
1 F :s 0.3755
2 F :s 2.8021
3 F :s -0.8613
4 F :pz 0.0487
5 F :pz -0.0509
6 F :dxx -0.5924
7 F :dyy -0.5924
8 F :dzz -0.5122
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6779 -0.9545 -0.0214
2 F :px -0.0148 1.0743 0.0791
3 F :dxz -0.0147 -0.0077 0.6905
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6779 -0.9545 -0.0214
2 F :py -0.0148 1.0743 0.0791
3 F :dyz -0.0147 -0.0077 0.6905
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7050
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0020 -0.0008 -0.0532 0.5265 -0.0000 -0.2239
2 F :s 0.0023 0.7311 -0.2612 -0.3643 2.0449 -0.0000 -0.7357
3 F :s -0.0016 0.0291 -0.2463 -0.0862 -3.5305 0.0000 1.6199
4 F :pz -0.0009 0.1039 0.7274 -0.8820 -0.2127 0.0000 0.0200
5 F :pz 0.0014 -0.0262 0.3011 1.5461 1.2424 -0.0000 -0.8050
6 F :dxx -0.0003 0.0003 -0.0015 -0.0138 0.0824 0.3546 -0.2774
7 F :dyy -0.0003 0.0003 -0.0015 -0.0138 0.0824 -0.3546 -0.2774
8 F :dzz -0.0006 -0.0038 0.0089 -0.0277 0.1388 -0.0000 0.4405
Orbital 8
1 F :s 0.3042
2 F :s 2.6132
3 F :s -0.0805
4 F :pz 0.0493
5 F :pz -0.4149
6 F :dxx -0.6133
7 F :dyy -0.6133
8 F :dzz -0.5846
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7492 -0.9155 0.0895
2 F :px 0.0123 1.3525 -0.2052
3 F :dxz -0.0000 0.0300 0.7327
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7492 -0.9155 0.0895
2 F :py 0.0123 1.3525 -0.2052
3 F :dyz -0.0000 0.0300 0.7327
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7092
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 09:48:55 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -199.0859845660434360
Iter. 1: Coupled cluster CC2 energy : -199.0859999758029346
Iter. 2: Coupled cluster CC2 energy : -199.0896205446623526
Iter. 3: Coupled cluster CC2 energy : -199.0900797351873166
Iter. 4: Coupled cluster CC2 energy : -199.0900739915670670
Iter. 5: Coupled cluster CC2 energy : -199.0900740087377301
Iter. 6: Coupled cluster CC2 energy : -199.0900748787390455
Iter. 7: Coupled cluster CC2 energy : -199.0900749209758374
Iter. 8: Coupled cluster CC2 energy : -199.0900748893522803
Iter. 9: Coupled cluster CC2 energy : -199.0900748896198706
CC2 energy converged to within 0.10D-07 is -199.090074889620
Final 2-norm of the CC vector function: 1.61901124D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6897593141
Total MP2 energy: -199.0859845660
Total CC2 energy: -199.0900748896
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.818
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0572700142 28.7697805701
2 1.5546373142 42.3038332647
3 1.5735136258 42.8174838317
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.032804875419487
@@ 1 2 -197.535437575388499
@@ 1 3 -197.516561263803823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2670 %
Double Excitation Contribution : 6.7330 %
||T1||/||T2|| : 3.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.959625 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.118696 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.152565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0109 %
Double Excitation Contribution : 1.9891 %
||T1||/||T2|| : 7.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.575130 |
| 3 3 | 1 1 | 18 | | 0.575130 |
| 6 6 | 1 1 | 32 | | -0.399093 |
| 7 7 | 1 1 | 34 | | 0.399093 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.065710 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.065710 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.043210 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.043210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1894 %
Double Excitation Contribution : 9.8106 %
||T1||/||T2|| : 3.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.497948 |
| 3 3 | 1 1 | 18 | | 0.497948 |
| 6 6 | 1 1 | 32 | | -0.447604 |
| 7 7 | 1 1 | 34 | | -0.447604 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.089872 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.089872 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.095859 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.095859 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.130350 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.130350 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.083345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.189936
Printed all double excitations greater than 0.062644
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9568764389 26.0379324211
2 1.3938588848 37.9288296474
3 1.4779680540 40.2175565685
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.133198450692703
@@ 1 2 -197.696216004869257
@@ 1 3 -197.612106835582551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0015 %
Double Excitation Contribution (+/-): 0.2159 % / 0.7826 %
||T1||/||T2|| : 9.9572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.985435 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7986 %
Double Excitation Contribution (+/-): 0.0692 % / 0.1322 %
||T1||/||T2|| : 22.2600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.513608 |
| 3 3 | 1 1 | 18 | | -0.513608 |
| 6 6 | 1 1 | 32 | | -0.463430 |
| 7 7 | 1 1 | 34 | | -0.463430 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.012655 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.012655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199798
Printed all double excitations greater than 0.008976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7382 %
Double Excitation Contribution (+/-): 0.0657 % / 0.1961 %
||T1||/||T2|| : 19.5192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.535433 |
| 3 3 | 1 1 | 18 | | 0.535433 |
| 6 6 | 1 1 | 32 | | -0.460288 |
| 7 7 | 1 1 | 34 | | 0.460288 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011913 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.011913 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.014400 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.014400 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | 0.010746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010233
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2302650641 6.2658311288
2 1.3764795772 37.4559146317
3 1.6439919197 44.7352957649
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.859809825541788
@@ 2 2 -197.713595312442862
@@ 2 3 -197.446082969924078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5841 %
Double Excitation Contribution : 3.4159 %
||T1||/||T2|| : 5.3174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.977958 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.123275 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.044442 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.042593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8995 %
Double Excitation Contribution : 5.1005 %
||T1||/||T2|| : 4.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.965708 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.047542 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.102525 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.093088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3331 %
Double Excitation Contribution : 2.6669 %
||T1||/||T2|| : 6.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.985177 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.095206 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.032860 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.062342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032661
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757641760 4.7827865222
2 1.3470833454 36.6560024732
3 1.6201509913 44.0865511033
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.914310713667135
@@ 2 2 -197.742991544267653
@@ 2 3 -197.469923898287846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.2263 % / 0.7281 %
||T1||/||T2|| : 10.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.989264 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.021031 |
| 8 4 5 2 | 1 1 2 1 | 9 7 | (+) 892 | 0.019689 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.052314 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.026717 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.020947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3741 %
Double Excitation Contribution (+/-): 0.5379 % / 1.0880 %
||T1||/||T2|| : 7.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.968139 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.048329 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.047063 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.041237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1032 %
Double Excitation Contribution (+/-): 0.2444 % / 0.6524 %
||T1||/||T2|| : 10.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.969647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022722 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.019707 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | -0.040074 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.027648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018940
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2302650641 6.2658311288
2 1.3764795772 37.4559146317
3 1.6439919197 44.7352957649
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.859809825541788
@@ 3 2 -197.713595312442862
@@ 3 3 -197.446082969924078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5841 %
Double Excitation Contribution : 3.4159 %
||T1||/||T2|| : 5.3174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.977958 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.123275 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.042593 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.044442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8995 %
Double Excitation Contribution : 5.1005 %
||T1||/||T2|| : 4.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.965708 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.047542 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.102525 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.093088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3331 %
Double Excitation Contribution : 2.6669 %
||T1||/||T2|| : 6.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.985177 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.032860 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.095206 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.062342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032661
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1757641760 4.7827865222
2 1.3470833454 36.6560024732
3 1.6201509913 44.0865511033
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.914310713667135
@@ 3 2 -197.742991544267653
@@ 3 3 -197.469923898287846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0457 %
Double Excitation Contribution (+/-): 0.2263 % / 0.7281 %
||T1||/||T2|| : 10.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.989264 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.021031 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 937 | 0.019689 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.052314 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.020947 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.026717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3741 %
Double Excitation Contribution (+/-): 0.5379 % / 1.0880 %
||T1||/||T2|| : 7.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.968139 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.048329 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.047063 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.041237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1032 %
Double Excitation Contribution (+/-): 0.2444 % / 0.6524 %
||T1||/||T2|| : 10.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.969647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022722 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.019707 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | -0.040074 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.027648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018940
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.421
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5393029706 41.8865645494
2 1.5546376833 42.3038433088
3 1.5767571259 42.9057439594
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.550771918988062
@@ 4 2 -197.535437206272633
@@ 4 3 -197.513317763693010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.8866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9826 %
Double Excitation Contribution : 1.0174 %
||T1||/||T2|| : 9.8638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.562989 |
| 3 2 | 1 1 | 4 | | 0.562996 |
| 6 7 | 1 1 | 12 | | -0.421844 |
| 7 6 | 1 1 | 10 | | 0.421837 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.038412 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.038413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0156 %
Double Excitation Contribution : 2.9844 %
||T1||/||T2|| : 5.7015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.572187 |
| 3 2 | 1 1 | 4 | | -0.572185 |
| 6 7 | 1 1 | 12 | | -0.397080 |
| 7 6 | 1 1 | 10 | | -0.397088 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.130760 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.042986 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.042983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.196993
Printed all double excitations greater than 0.034551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2427 %
Double Excitation Contribution : 13.7573 %
||T1||/||T2|| : 2.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.374972 |
| 3 2 | 1 1 | 4 | | -0.374866 |
| 6 7 | 1 1 | 12 | | 0.539152 |
| 7 6 | 1 1 | 10 | | 0.538997 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.244353 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.098381 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.098414 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.117975 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.117937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.185734
Printed all double excitations greater than 0.074182
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4779690335 40.2175832197
2 1.5382475493 41.8578450738
3 1.5787814218 42.9608278517
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.612105856169251
@@ 4 2 -197.551827340327350
@@ 4 3 -197.511293467835401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7383 %
Double Excitation Contribution (+/-): 0.0656 % / 0.1961 %
||T1||/||T2|| : 19.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.535433 |
| 3 2 | 1 1 | 4 | | -0.535426 |
| 6 7 | 1 1 | 12 | | -0.460291 |
| 7 6 | 1 1 | 10 | | -0.460295 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.011909 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.011911 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.014398 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.014396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2810 %
Double Excitation Contribution (+/-): 0.0809 % / 0.6381 %
||T1||/||T2|| : 11.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.553819 |
| 3 2 | 1 1 | 4 | | -0.553818 |
| 6 7 | 1 1 | 12 | | 0.435529 |
| 7 6 | 1 1 | 10 | | -0.435530 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.059980 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.017769 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.017768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2284 %
Double Excitation Contribution (+/-): 1.5756 % / 2.1960 %
||T1||/||T2|| : 5.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.445125 |
| 3 2 | 1 1 | 4 | | -0.445059 |
| 6 7 | 1 1 | 12 | | 0.531985 |
| 7 6 | 1 1 | 10 | | 0.531905 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.059998 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.060008 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.048735 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.051899 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.048742 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.051907 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.064087 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.064078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.196192
Printed all double excitations greater than 0.038841
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6590552941 17.9338068246
2 1.3438622307 36.5683514837
3 1.3921384272 37.8820136154
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.431019595475334
@@ 5 2 -197.746212658961042
@@ 5 3 -197.697936462442243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2090 %
Double Excitation Contribution : 2.7910 %
||T1||/||T2|| : 5.9016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.956457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.100754 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.034770 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.037605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4835 %
Double Excitation Contribution : 9.5165 %
||T1||/||T2|| : 3.0835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.249466 |
| 3 7 | 1 1 | 35 | | -0.249466 |
| 5 1 | 1 2 | 7 | | 0.876762 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.200415 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.114617 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.114617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190246
Printed all double excitations greater than 0.061698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3692 %
Double Excitation Contribution : 3.6308 %
||T1||/||T2|| : 5.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.692427 |
| 3 7 | 1 1 | 35 | | -0.692427 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.078951 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.078951 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.055153 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.055153 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.046633 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.046633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038109
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3533341514 9.6147113492
2 1.2354094494 33.6172011831
3 1.2997896897 35.3690766399
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.736740738186597
@@ 5 2 -197.854665440261641
@@ 5 3 -197.790285199870880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5951 %
Double Excitation Contribution (+/-): 0.1076 % / 0.2972 %
||T1||/||T2|| : 15.6839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.990261 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.013132 |
| 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.012967 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.012726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0799 %
Double Excitation Contribution (+/-): 0.2084 % / 0.7117 %
||T1||/||T2|| : 10.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.322419 |
| 3 7 | 1 1 | 35 | | -0.322419 |
| 5 1 | 1 2 | 7 | | -0.853061 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.038354 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.020874 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.020874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0483 %
Double Excitation Contribution (+/-): 0.3396 % / 0.6121 %
||T1||/||T2|| : 10.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.593496 |
| 3 7 | 1 1 | 35 | | 0.593496 |
| 5 1 | 1 2 | 7 | | -0.476295 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.029299 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.029299 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.021420 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.019596 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.019596 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.023578 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.023578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019511
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.316
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3973419576 10.8122246708
2 1.5248207630 41.4924836326
3 1.5710862612 42.7514318794
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.692732932028690
@@ 6 2 -197.565254126645925
@@ 6 3 -197.518988628459027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2581 %
Double Excitation Contribution : 4.7419 %
||T1||/||T2|| : 4.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.971573 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.044604 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.158300 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056825 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.049142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3363 %
Double Excitation Contribution : 3.6637 %
||T1||/||T2|| : 5.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.641079 |
| 5 2 | 2 1 | 8 | | 0.721263 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.131112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0704 %
Double Excitation Contribution : 9.9296 %
||T1||/||T2|| : 3.0118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.708014 |
| 5 2 | 2 1 | 8 | | -0.629261 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.193701 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.153335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3559040001 9.6846404878
2 1.4699206581 39.9985757854
3 1.5673112180 42.6487077307
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.734170889549347
@@ 6 2 -197.620154231530677
@@ 6 3 -197.522763671577337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8547 %
Double Excitation Contribution (+/-): 0.2280 % / 0.9174 %
||T1||/||T2|| : 9.2903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.988540 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064375 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028215 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024162 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2507 %
Double Excitation Contribution (+/-): 0.1548 % / 0.5945 %
||T1||/||T2|| : 11.5090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.748191 |
| 5 2 | 2 1 | 8 | | 0.635921 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.040935 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.019248 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.018577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9630 %
Double Excitation Contribution (+/-): 1.5021 % / 2.5349 %
||T1||/||T2|| : 4.8755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.631405 |
| 5 2 | 2 1 | 8 | | -0.732306 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.084066 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.093960 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.076696 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.059923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040185
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.317
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3973419576 10.8122246708
2 1.5248207630 41.4924836326
3 1.5710862612 42.7514318794
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.692732932028719
@@ 7 2 -197.565254126645925
@@ 7 3 -197.518988628459027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2581 %
Double Excitation Contribution : 4.7419 %
||T1||/||T2|| : 4.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.971573 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.044604 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.158300 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056825 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.049142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3363 %
Double Excitation Contribution : 3.6637 %
||T1||/||T2|| : 5.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.641079 |
| 5 3 | 2 1 | 9 | | 0.721263 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.131112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0704 %
Double Excitation Contribution : 9.9296 %
||T1||/||T2|| : 3.0118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.708014 |
| 5 3 | 2 1 | 9 | | -0.629261 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.193701 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.153335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3559040001 9.6846404878
2 1.4699206581 39.9985757854
3 1.5673112180 42.6487077307
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.734170889549347
@@ 7 2 -197.620154231530677
@@ 7 3 -197.522763671577337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8547 %
Double Excitation Contribution (+/-): 0.2280 % / 0.9174 %
||T1||/||T2|| : 9.2903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.988540 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064375 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028215 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022394 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2507 %
Double Excitation Contribution (+/-): 0.1548 % / 0.5945 %
||T1||/||T2|| : 11.5090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.748191 |
| 5 3 | 2 1 | 9 | | 0.635921 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.040935 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.019248 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.018577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9630 %
Double Excitation Contribution (+/-): 1.5021 % / 2.5349 %
||T1||/||T2|| : 4.8755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.631405 |
| 5 3 | 2 1 | 9 | | -0.732306 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.084066 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.093960 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.076696 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.059923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040185
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.637
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3847562759 37.6811350599
2 1.3921386961 37.8820209342
3 1.7351559415 47.2159949888
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.705318613749938
@@ 8 2 -197.697936193480928
@@ 8 3 -197.354918948101840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5980 %
Double Excitation Contribution : 3.4020 %
||T1||/||T2|| : 5.3287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.692157 |
| 3 6 | 1 1 | 10 | | -0.692137 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.077373 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.077376 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.053218 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.053219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196569
Printed all double excitations greater than 0.036889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3693 %
Double Excitation Contribution : 3.6307 %
||T1||/||T2|| : 5.1520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.692427 |
| 3 6 | 1 1 | 10 | | 0.692427 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.078948 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.078949 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.055153 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.055153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0230 %
Double Excitation Contribution : 7.9770 %
||T1||/||T2|| : 3.3965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.678178 |
| 7 2 | 1 1 | 4 | | -0.678093 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.076577 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.076587 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.105007 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.105023 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.109267 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.109280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056487
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3452304262 36.6055819785
2 1.3849907424 37.6875152181
3 1.7116368939 46.5760091491
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.744844463411539
@@ 8 2 -197.705084147240882
@@ 8 3 -197.378437995674858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8374 %
Double Excitation Contribution (+/-): 0.4569 % / 0.7057 %
||T1||/||T2|| : 9.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.693371 |
| 3 6 | 1 1 | 10 | | 0.693369 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.035625 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.035625 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.021986 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.022937 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.021986 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.022937 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033108 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5446 %
Double Excitation Contribution (+/-): 0.5698 % / 0.8856 %
||T1||/||T2|| : 8.2285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.699063 |
| 3 6 | 1 1 | 10 | | -0.699064 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.039070 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.039070 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.025602 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.026864 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.025602 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.026864 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.036390 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.036390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8311 %
Double Excitation Contribution (+/-): 1.1251 % / 2.0438 %
||T1||/||T2|| : 5.5278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.692101 |
| 7 2 | 1 1 | 4 | | 0.692093 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.042569 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.042568 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.050962 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.055700 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.050962 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.055700 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.040871 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.046966 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.040870 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.046967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035603
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0900748896198706
Iter. 1: Coupled cluster CCSD energy : -199.0852115082205387
Iter. 2: Coupled cluster CCSD energy : -199.0922134746263055
Iter. 3: Coupled cluster CCSD energy : -199.0930911767813143
Iter. 4: Coupled cluster CCSD energy : -199.0932440769859681
Iter. 5: Coupled cluster CCSD energy : -199.0932542596058568
Iter. 6: Coupled cluster CCSD energy : -199.0932274855183550
Iter. 7: Coupled cluster CCSD energy : -199.0932294515163221
Iter. 8: Coupled cluster CCSD energy : -199.0932285677805567
Iter. 9: Coupled cluster CCSD energy : -199.0932285455200486
Iter. 10: Coupled cluster CCSD energy : -199.0932284975240236
Iter. 11: Coupled cluster CCSD energy : -199.0932285027600130
CCSD energy converged to within 0.10D-07 is -199.093228502760
Final 2-norm of the CC vector function: 5.08315181D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6897593141
Total RSTAR energy: -199.0900748896
Total CCSD energy: -199.0932285028
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5783711818 15.7382804452
2 0.5870499951 15.9744429659
3 0.9765335523 26.5728296843
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.514857320912796
@@ 1 2 -198.506178507704675
@@ 1 3 -198.116694950507764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1156 %
Double Excitation Contribution : 99.8844 %
||T1||/||T2|| : 0.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.007965 |
| 3 3 | 1 1 | 18 | | 0.007965 |
| 6 6 | 1 1 | 32 | | 0.020897 |
| 6 6 | 2 1 | 33 | | 0.008168 |
| 7 7 | 1 1 | 34 | | -0.020897 |
| 7 7 | 2 1 | 35 | | -0.008168 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.627798 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.627798 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.299133 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.299133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.006799
Printed all double excitations greater than 0.199884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7789 %
Double Excitation Contribution : 99.2211 %
||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 | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.080582 |
| 6 6 | 1 1 | 32 | | 0.021064 |
| 7 7 | 1 1 | 34 | | 0.021064 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.618033 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.618033 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.311598 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.311598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.017651
Printed all double excitations greater than 0.199220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8540 %
Double Excitation Contribution : 27.1460 %
||T1||/||T2|| : 1.6382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.847046 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.111716 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.424381 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.150379 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.150379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.170709
Printed all double excitations greater than 0.104204
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9474146014 25.7804627248
2 1.3841116196 37.6635930710
3 1.4685560008 39.9614415726
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.145813901359134
@@ 1 2 -197.709116883139927
@@ 1 3 -197.624672501923044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6479 %
Double Excitation Contribution (+/-): 0.1591 % / 1.1930 %
||T1||/||T2|| : 8.5416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.983424 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.059203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5716 %
Double Excitation Contribution (+/-): 0.0815 % / 0.3469 %
||T1||/||T2|| : 15.2451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.513074 |
| 3 3 | 1 1 | 18 | | -0.513074 |
| 6 6 | 1 1 | 32 | | -0.463227 |
| 7 7 | 1 1 | 34 | | -0.463227 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.019379 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.019379 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.017711 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.017711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.013091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4958 %
Double Excitation Contribution (+/-): 0.0581 % / 0.4461 %
||T1||/||T2|| : 14.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.530241 |
| 3 3 | 1 1 | 18 | | 0.530241 |
| 6 6 | 1 1 | 32 | | -0.464961 |
| 7 7 | 1 1 | 34 | | 0.464961 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.021444 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.021444 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.018756 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.018756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014202
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2263465664 6.1592033833
2 1.0763063533 29.2877857063
3 1.3741889290 37.3935829228
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.866881936346687
@@ 2 2 -198.016922149493922
@@ 2 3 -197.719039573809368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7157 %
Double Excitation Contribution : 5.2843 %
||T1||/||T2|| : 4.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.968359 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.048555 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.180214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0836 %
Double Excitation Contribution : 95.9164 %
||T1||/||T2|| : 0.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.069385 |
| 5 6 | 1 1 | 17 | | 0.165501 |
| 5 6 | 2 1 | 18 | | -0.075935 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.269218 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.923339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.040416
Printed all double excitations greater than 0.195874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1126 %
Double Excitation Contribution : 8.8874 %
||T1||/||T2|| : 3.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.942109 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.060525 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.096116 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.109174 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.067124 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.094361 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.061384 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.108848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.190906
Printed all double excitations greater than 0.059624
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1728930001 4.7046578532
2 1.0272112974 27.9518412790
3 1.3410246160 36.4911360606
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.920335502650147
@@ 2 2 -198.066017205335044
@@ 2 3 -197.752203886773174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8017 %
Double Excitation Contribution (+/-): 0.1520 % / 1.0464 %
||T1||/||T2|| : 9.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.987741 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.071043 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5551 %
Double Excitation Contribution (+/-): 1.6671 % / 88.7779 %
||T1||/||T2|| : 0.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.143457 |
| 5 6 | 1 1 | 17 | | 0.224019 |
| 5 6 | 2 1 | 18 | | -0.121511 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.215906 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.898668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.061822
Printed all double excitations greater than 0.190205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6696 %
Double Excitation Contribution (+/-): 0.3645 % / 2.9660 %
||T1||/||T2|| : 5.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.952390 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.037394 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.106036 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.037783 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.041298 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.046608 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.046995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036499
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2263465664 6.1592033833
2 1.0763063533 29.2877857063
3 1.3741889290 37.3935829228
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.866881936346687
@@ 3 2 -198.016922149493922
@@ 3 3 -197.719039573809397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7157 %
Double Excitation Contribution : 5.2843 %
||T1||/||T2|| : 4.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.968359 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.048555 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.180214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0836 %
Double Excitation Contribution : 95.9164 %
||T1||/||T2|| : 0.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.069385 |
| 5 7 | 1 1 | 18 | | 0.165501 |
| 5 7 | 2 1 | 19 | | -0.075935 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.269218 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.923339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.040416
Printed all double excitations greater than 0.195874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1126 %
Double Excitation Contribution : 8.8874 %
||T1||/||T2|| : 3.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.942109 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.067124 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.109174 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.060525 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.096116 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.094361 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.061384 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.108848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.190906
Printed all double excitations greater than 0.059624
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1728930001 4.7046578532
2 1.0272112974 27.9518412790
3 1.3410246160 36.4911360606
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.920335502650175
@@ 3 2 -198.066017205335044
@@ 3 3 -197.752203886773174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8017 %
Double Excitation Contribution (+/-): 0.1520 % / 1.0464 %
||T1||/||T2|| : 9.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.987741 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.071043 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5551 %
Double Excitation Contribution (+/-): 1.6671 % / 88.7779 %
||T1||/||T2|| : 0.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.143457 |
| 5 7 | 1 1 | 18 | | 0.224019 |
| 5 7 | 2 1 | 19 | | -0.121511 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.215906 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.898668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.061822
Printed all double excitations greater than 0.190205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6696 %
Double Excitation Contribution (+/-): 0.3645 % / 2.9660 %
||T1||/||T2|| : 5.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.952390 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.037783 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.037394 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.106036 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.041298 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.046608 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.046995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036499
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5783706570 15.7382661635
2 1.1516461650 31.3378862690
3 1.5311461647 41.6646065696
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.514857845756751
@@ 4 2 -197.941582337786883
@@ 4 3 -197.562082338048697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0587 %
Double Excitation Contribution : 99.9413 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.005675 |
| 3 2 | 1 1 | 4 | | -0.005675 |
| 6 7 | 1 1 | 12 | | 0.014890 |
| 6 7 | 2 1 | 13 | | 0.005822 |
| 7 6 | 1 1 | 10 | | 0.014890 |
| 7 6 | 2 1 | 11 | | 0.005822 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.894799 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.426351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.004844
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4080 %
Double Excitation Contribution : 99.5920 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.037830 |
| 3 2 | 1 1 | 4 | | 0.037830 |
| 6 7 | 1 1 | 12 | | 0.023215 |
| 7 6 | 1 1 | 10 | | 0.023215 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.411263 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.883483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.012774
Printed all double excitations greater than 0.199592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4429 %
Double Excitation Contribution : 1.5571 %
||T1||/||T2|| : 7.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.538251 |
| 3 2 | 1 1 | 4 | | 0.538251 |
| 6 7 | 1 1 | 12 | | -0.449995 |
| 7 6 | 1 1 | 10 | | 0.449995 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.041307 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.041307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024957
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5617950866 15.2872219482
2 1.0746951048 29.2439414066
3 1.4685560820 39.9614437798
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.531433416179567
@@ 4 2 -198.018533397911028
@@ 4 3 -197.624672420809844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2338 %
Double Excitation Contribution (+/-): 0.0553 % / 99.7109 %
||T1||/||T2|| : 0.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.030552 |
| 6 7 | 2 1 | 13 | | -0.012000 |
| 7 6 | 1 1 | 10 | | 0.030552 |
| 7 6 | 2 1 | 11 | | 0.012000 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.915463 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.375421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.009670
Printed all double excitations greater than 0.199766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2757 %
Double Excitation Contribution (+/-): 0.0760 % / 98.6483 %
||T1||/||T2|| : 0.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.067926 |
| 3 2 | 1 1 | 4 | | 0.067926 |
| 6 7 | 1 1 | 12 | | -0.038680 |
| 7 6 | 1 1 | 10 | | 0.038680 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.358635 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.901764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.022590
Printed all double excitations greater than 0.198720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4958 %
Double Excitation Contribution (+/-): 0.0580 % / 0.4461 %
||T1||/||T2|| : 14.0482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.530232 |
| 3 2 | 1 1 | 4 | | -0.530232 |
| 6 7 | 1 1 | 12 | | -0.464972 |
| 7 6 | 1 1 | 10 | | -0.464973 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.021441 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.021441 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.018757 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.018757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014201
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6562587091 17.8577078734
2 1.0840778047 29.4992576565
3 1.1007640486 29.9533134499
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.436969793699575
@@ 5 2 -198.009150698086529
@@ 5 3 -197.992464454200302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5244 %
Double Excitation Contribution : 4.4756 %
||T1||/||T2|| : 4.6199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.946209 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.141027 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.052682 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.048397 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.048397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4793 %
Double Excitation Contribution : 99.5207 %
||T1||/||T2|| : 0.0694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.043211 |
| 3 7 | 1 1 | 35 | | 0.043211 |
| 6 2 | 1 1 | 19 | | -0.021504 |
| 7 3 | 1 1 | 21 | | 0.021504 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.687650 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.687650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.013846
Printed all double excitations greater than 0.199520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9395 %
Double Excitation Contribution : 88.0605 %
||T1||/||T2|| : 0.3682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.331831 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.634336 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.634336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.069107
Printed all double excitations greater than 0.187681
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3449990760 9.3879024100
2 0.6435405325 17.5116286838
3 1.2226356597 33.2696086860
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.748229426729040
@@ 5 2 -198.449687970285993
@@ 5 3 -197.870592843018500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5286 %
Double Excitation Contribution (+/-): 0.0975 % / 0.3739 %
||T1||/||T2|| : 14.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.989596 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015084 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5284 %
Double Excitation Contribution (+/-): 0.0536 % / 99.4179 %
||T1||/||T2|| : 0.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.029630 |
| 3 7 | 1 1 | 35 | | 0.029630 |
| 5 1 | 1 2 | 7 | | 0.033328 |
| 5 1 | 1 3 | 13 | | 0.037397 |
| 6 2 | 1 1 | 19 | | -0.017982 |
| 7 3 | 1 1 | 21 | | -0.017982 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700127 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.014539
Printed all double excitations greater than 0.199471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3169 %
Double Excitation Contribution (+/-): 0.1285 % / 1.5546 %
||T1||/||T2|| : 7.6429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.264598 |
| 3 7 | 1 1 | 35 | | -0.264598 |
| 5 1 | 1 2 | 7 | | -0.889363 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.085991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025947
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3775750034 10.2743384867
2 0.9398975211 25.5759125637
3 1.4930798458 40.6287693398
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.715653499319302
@@ 6 2 -198.153330981693614
@@ 6 3 -197.600148656975534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0840 %
Double Excitation Contribution : 10.9160 %
||T1||/||T2|| : 2.8567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.939449 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.068713 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.289799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.188769
Printed all double excitations greater than 0.066079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8074 %
Double Excitation Contribution : 90.1926 %
||T1||/||T2|| : 0.3298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.077386 |
| 5 2 | 1 1 | 7 | | 0.294618 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.916915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.062633
Printed all double excitations greater than 0.189940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2323 %
Double Excitation Contribution : 90.7677 %
||T1||/||T2|| : 0.3189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.237527 |
| 5 2 | 1 1 | 7 | | 0.070689 |
| 5 2 | 2 1 | 8 | | 0.171308 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.623681 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.672299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.060769
Printed all double excitations greater than 0.190544
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 1.57279565D+00 7.84370206D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35252499
2 1.36498377
3 1.57279565
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00784370
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3474510484 9.4546239727
2 0.8654493836 23.5500756909
3 1.4571622269 39.6514012125
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.745777454341578
@@ 6 2 -198.227779119178649
@@ 6 3 -197.636066275857559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0304 %
Double Excitation Contribution (+/-): 0.1310 % / 1.8386 %
||T1||/||T2|| : 7.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.984230 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.113420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8410 %
Double Excitation Contribution (+/-): 1.3177 % / 78.8414 %
||T1||/||T2|| : 0.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.156494 |
| 5 2 | 1 1 | 7 | | 0.399978 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.859509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.089086
Printed all double excitations greater than 0.179063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4549 %
Double Excitation Contribution (+/-): 0.1347 % / 1.4104 %
||T1||/||T2|| : 7.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.736323 |
| 5 2 | 2 1 | 8 | | 0.645170 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.058350 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.044003 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.037838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024860
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3775750034 10.2743384867
2 0.9398975211 25.5759125637
3 1.4930798458 40.6287693398
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.715653499319302
@@ 7 2 -198.153330981693614
@@ 7 3 -197.600148656975506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0840 %
Double Excitation Contribution : 10.9160 %
||T1||/||T2|| : 2.8567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.939449 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.068713 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.289799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.188769
Printed all double excitations greater than 0.066079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8074 %
Double Excitation Contribution : 90.1926 %
||T1||/||T2|| : 0.3298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.077386 |
| 5 3 | 1 1 | 8 | | 0.294618 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.916915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.062633
Printed all double excitations greater than 0.189940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2323 %
Double Excitation Contribution : 90.7677 %
||T1||/||T2|| : 0.3189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.237527 |
| 5 3 | 1 1 | 8 | | 0.070689 |
| 5 3 | 2 1 | 9 | | 0.171308 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.623681 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.672299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.060769
Printed all double excitations greater than 0.190544
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 1.57279565D+00 7.84370206D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35252499
2 1.36498377
3 1.57279565
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00784370
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3474510485 9.4546239756
2 0.8654493833 23.5500756828
3 1.4571622274 39.6514012255
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.745777454235395
@@ 7 2 -198.227779119477475
@@ 7 3 -197.636066275379193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0304 %
Double Excitation Contribution (+/-): 0.1310 % / 1.8386 %
||T1||/||T2|| : 7.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.984230 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.113420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8410 %
Double Excitation Contribution (+/-): 1.3177 % / 78.8414 %
||T1||/||T2|| : 0.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.156494 |
| 5 3 | 1 1 | 8 | | 0.399978 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.859509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.089086
Printed all double excitations greater than 0.179063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4549 %
Double Excitation Contribution (+/-): 0.1347 % / 1.4104 %
||T1||/||T2|| : 7.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.736323 |
| 5 3 | 2 1 | 9 | | 0.645170 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.058350 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.037837 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.044003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024860
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6374336357 17.3454515688
2 1.0840778047 29.4992576565
3 1.3921100043 37.8812401885
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.455794867081011
@@ 8 2 -198.009150698084369
@@ 8 3 -197.701118498499767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0666 %
Double Excitation Contribution : 99.9334 %
||T1||/||T2|| : 0.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.014199 |
| 3 6 | 1 1 | 10 | | -0.014199 |
| 6 3 | 1 1 | 6 | | -0.009483 |
| 7 2 | 1 1 | 4 | | 0.009483 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702055 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.005160
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4793 %
Double Excitation Contribution : 99.5207 %
||T1||/||T2|| : 0.0694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.043211 |
| 3 6 | 1 1 | 10 | | -0.043211 |
| 6 3 | 1 1 | 6 | | -0.021504 |
| 7 2 | 1 1 | 4 | | -0.021504 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.687650 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.687650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.013846
Printed all double excitations greater than 0.199520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8847 %
Double Excitation Contribution : 3.1153 %
||T1||/||T2|| : 5.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.688868 |
| 3 6 | 1 1 | 10 | | -0.688868 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.074078 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.074078 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.042750 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.042750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035300
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6409313276 17.4406286067
2 0.9951420125 27.0791916461
3 1.3491335819 36.7117922490
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.452297175190296
@@ 8 2 -198.098086490240746
@@ 8 3 -197.744094920810852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2672 %
Double Excitation Contribution (+/-): 0.0543 % / 99.6785 %
||T1||/||T2|| : 0.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.028516 |
| 3 6 | 1 1 | 10 | | 0.028516 |
| 6 3 | 1 1 | 6 | | -0.018757 |
| 7 2 | 1 1 | 4 | | -0.018757 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701164 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.010339
Printed all double excitations greater than 0.199733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3654 %
Double Excitation Contribution (+/-): 0.0788 % / 98.5557 %
||T1||/||T2|| : 0.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.071093 |
| 3 6 | 1 1 | 10 | | 0.071093 |
| 6 3 | 1 1 | 6 | | -0.038929 |
| 7 2 | 1 1 | 4 | | 0.038929 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.684321 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.684321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.023370
Printed all double excitations greater than 0.198630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0352 %
Double Excitation Contribution (+/-): 0.2712 % / 0.6936 %
||T1||/||T2|| : 10.1318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.687779 |
| 3 6 | 1 1 | 10 | | 0.687779 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.034921 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.034921 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026557 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019644
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0932285027600130
Iter. 1: Coupled cluster CC3 energy : -199.1007327763007595
Iter. 2: Coupled cluster CC3 energy : -199.1003667753726063
Iter. 3: Coupled cluster CC3 energy : -199.1008753618087894
Iter. 4: Coupled cluster CC3 energy : -199.1009220710060106
Iter. 5: Coupled cluster CC3 energy : -199.1009003615535562
Iter. 6: Coupled cluster CC3 energy : -199.1009047170228428
Iter. 7: Coupled cluster CC3 energy : -199.1009043674073666
Iter. 8: Coupled cluster CC3 energy : -199.1009044952973284
Iter. 9: Coupled cluster CC3 energy : -199.1009044446862788
Iter. 10: Coupled cluster CC3 energy : -199.1009043988060228
Iter. 11: Coupled cluster CC3 energy : -199.1009044037657532
CC3 energy converged to within 0.10D-07 is -199.100904403766
Final 2-norm of the CC vector function: 1.89398453D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6897593141
Total RSTAR energy: -199.0932285028
Total CC3 energy: -199.1009044038
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.976534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4556362883 12.3984941009
2 0.4707821275 12.8106333501
3 0.9100544320 24.7638408019
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.645268115468724
@@ 1 2 -198.630122276283089
@@ 1 3 -198.190849971735673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0873 %
Double Excitation Contribution : 99.9127 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006357 |
| 3 3 | 1 1 | 18 | | 0.006357 |
| 6 6 | 1 1 | 32 | | 0.017986 |
| 6 6 | 2 1 | 33 | | 0.008099 |
| 7 7 | 1 1 | 34 | | -0.017986 |
| 7 7 | 2 1 | 35 | | -0.008099 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.646679 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.646679 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.256989 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.256989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.005909
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5501 %
Double Excitation Contribution : 99.4499 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.067173 |
| 6 6 | 1 1 | 32 | | 0.018091 |
| 7 7 | 1 1 | 34 | | 0.018091 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.631526 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.631526 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.284735 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.284735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.014834
Printed all double excitations greater than 0.199449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.9800 %
Double Excitation Contribution : 51.0200 %
||T1||/||T2|| : 0.9798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.692557 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.510284 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.304554 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.304554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.139971
Printed all double excitations greater than 0.142857
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457299 12.443746
2 0.472300 12.851928
3 0.911424 24.801112
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457266 12.442846
2 0.472270 12.851108
3 0.911406 24.800608
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.189498803107256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0877 %
Double Excitation Contribution : 99.9123 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006382 |
| 3 3 | 1 1 | 18 | | 0.006382 |
| 6 6 | 1 1 | 32 | | 0.018029 |
| 6 6 | 2 1 | 33 | | 0.008094 |
| 7 7 | 1 1 | 34 | | -0.018029 |
| 7 7 | 2 1 | 35 | | -0.008094 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.646219 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.646219 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.258100 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.258100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.005922
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5509 %
Double Excitation Contribution : 99.4491 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.067208 |
| 6 6 | 1 1 | 32 | | 0.018128 |
| 7 7 | 1 1 | 34 | | 0.018128 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.631173 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.631173 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.285516 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.285516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.014845
Printed all double excitations greater than 0.199448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4701 %
Double Excitation Contribution : 50.5299 %
||T1||/||T2|| : 0.9895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.696051 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.510695 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.300583 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.300583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.140670
Printed all double excitations greater than 0.142169
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467098 12.710380
2 0.481301 13.096861
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466911 12.705306
2 0.481130 13.092203
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466915 12.705399
2 0.481133 13.092290
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.619771591563165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0898 %
Double Excitation Contribution : 99.9102 %
||T1||/||T2|| : 0.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006536 |
| 3 3 | 1 1 | 18 | | 0.006536 |
| 6 6 | 1 1 | 32 | | 0.018261 |
| 6 6 | 2 1 | 33 | | 0.008075 |
| 7 7 | 1 1 | 34 | | -0.018261 |
| 7 7 | 2 1 | 35 | | -0.008075 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.643685 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.643685 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.264149 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.264149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.005993
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5562 %
Double Excitation Contribution : 99.4438 %
||T1||/||T2|| : 0.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.067452 |
| 6 6 | 1 1 | 32 | | 0.018345 |
| 7 7 | 1 1 | 34 | | 0.018345 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.629239 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.629239 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.289753 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.289753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.014916
Printed all double excitations greater than 0.199443
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467208 12.713364
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467202 12.713205
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.633702701291696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0899 %
Double Excitation Contribution : 99.9101 %
||T1||/||T2|| : 0.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006539 |
| 3 3 | 1 1 | 18 | | 0.006539 |
| 6 6 | 1 1 | 32 | | 0.018271 |
| 6 6 | 2 1 | 33 | | 0.008077 |
| 7 7 | 1 1 | 34 | | -0.018271 |
| 7 7 | 2 1 | 35 | | -0.008077 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.643657 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.643657 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.264206 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.264206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.005995
Printed all double excitations greater than 0.199910
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.468556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9461965661 25.7473182982
2 1.3803262618 37.5605882454
3 1.4636959898 39.8291939453
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.154707837668866
@@ 1 2 -197.720578141948607
@@ 1 3 -197.637208413957353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4495 %
Double Excitation Contribution (+/-): 0.1682 % / 1.3824 %
||T1||/||T2|| : 7.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982352 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4457 %
Double Excitation Contribution (+/-): 0.0921 % / 0.4621 %
||T1||/||T2|| : 13.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.514637 |
| 3 3 | 1 1 | 18 | | -0.514637 |
| 6 6 | 1 1 | 32 | | -0.461299 |
| 7 7 | 1 1 | 34 | | -0.461299 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.024934 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.024934 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.021318 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.021318 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | -0.015080 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | -0.015080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.0724 % / 0.5815 %
||T1||/||T2|| : 12.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.532735 |
| 3 3 | 1 1 | 18 | | 0.532735 |
| 6 6 | 1 1 | 32 | | -0.461291 |
| 7 7 | 1 1 | 34 | | 0.461291 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.028207 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.028207 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.023586 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.023586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016172
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= 1.463696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946197 25.747332
2 1.380330 37.560698
3 1.463701 39.829324
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.637203621939335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4495 %
Double Excitation Contribution (+/-): 0.1682 % / 1.3824 %
||T1||/||T2|| : 7.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982352 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4457 %
Double Excitation Contribution (+/-): 0.0921 % / 0.4621 %
||T1||/||T2|| : 13.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.514637 |
| 3 3 | 1 1 | 18 | | -0.514637 |
| 6 6 | 1 1 | 32 | | -0.461299 |
| 7 7 | 1 1 | 34 | | -0.461299 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.024934 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.024934 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.021318 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.021318 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | -0.015080 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | -0.015080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.0724 % / 0.5815 %
||T1||/||T2|| : 12.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.532735 |
| 3 3 | 1 1 | 18 | | 0.532735 |
| 6 6 | 1 1 | 32 | | -0.461291 |
| 7 7 | 1 1 | 34 | | 0.461291 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.028207 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.028207 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.023586 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.023586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016172
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= 1.380330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946298 25.750068
2 1.380418 37.563089
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.720486223523096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4532 %
Double Excitation Contribution (+/-): 0.1679 % / 1.3789 %
||T1||/||T2|| : 7.9780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982370 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4480 %
Double Excitation Contribution (+/-): 0.0919 % / 0.4602 %
||T1||/||T2|| : 13.4218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.514675 |
| 3 3 | 1 1 | 18 | | -0.514675 |
| 6 6 | 1 1 | 32 | | -0.461263 |
| 7 7 | 1 1 | 34 | | -0.461263 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.024849 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.024849 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.021248 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.021248 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | -0.015050 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | -0.015050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014860
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.946298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946758 25.762588
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.946758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946758 25.762586
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.154146748113959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4702 %
Double Excitation Contribution (+/-): 0.1671 % / 1.3626 %
||T1||/||T2|| : 8.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982458 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024737
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.374189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2234072586 6.0792207482
2 0.9499963931 25.8507168511
3 1.3488145649 36.7031113536
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.877497145198220
@@ 2 2 -198.150908010652728
@@ 2 3 -197.752089838863071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2873 %
Double Excitation Contribution : 6.7127 %
||T1||/||T2|| : 3.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.960892 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.212806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0386 %
Double Excitation Contribution : 95.9614 %
||T1||/||T2|| : 0.2051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.061074 |
| 5 6 | 1 1 | 17 | | 0.182926 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.252689 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.930516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.040193
Printed all double excitations greater than 0.195920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1378 %
Double Excitation Contribution : 71.8622 %
||T1||/||T2|| : 0.6257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.515689 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.717449 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.326941 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.189495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.106090
Printed all double excitations greater than 0.169543
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= 1.348815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223442 6.080153
2 0.950732 25.870736
3 1.349327 36.717057
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= 1.349327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223441 6.080137
2 0.950717 25.870325
3 1.349317 36.716773
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.751587795739425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2968 %
Double Excitation Contribution : 6.7032 %
||T1||/||T2|| : 3.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.960942 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.212606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193181
Printed all double excitations greater than 0.051781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0404 %
Double Excitation Contribution : 95.9596 %
||T1||/||T2|| : 0.2052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.061120 |
| 5 6 | 1 1 | 17 | | 0.182901 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.252977 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.930406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.040201
Printed all double excitations greater than 0.195918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.8582 %
Double Excitation Contribution : 71.1418 %
||T1||/||T2|| : 0.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.522505 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.713066 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.325130 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.188715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.107440
Printed all double excitations greater than 0.168691
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.950717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223953 6.094061
2 0.961113 26.153224
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223940 6.093723
2 0.960869 26.146571
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223940 6.093731
2 0.960875 26.146732
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.140029664977448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4286 %
Double Excitation Contribution : 6.5714 %
||T1||/||T2|| : 3.7706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.961639 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.209821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.193317
Printed all double excitations greater than 0.051269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0612 %
Double Excitation Contribution : 95.9388 %
||T1||/||T2|| : 0.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.061650 |
| 5 6 | 1 1 | 17 | | 0.182400 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.256798 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.928952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.040305
Printed all double excitations greater than 0.195897
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224774 6.116409
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224773 6.116388
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 -198.876131266712548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6167 %
Double Excitation Contribution : 6.3833 %
||T1||/||T2|| : 3.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.962634 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.205787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.193511
Printed all double excitations greater than 0.050530
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.341025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1717847138 4.6744998476
2 0.8997967153 24.4847141316
3 1.2427836289 33.8178628156
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.929119690001414
@@ 2 2 -198.201107688440231
@@ 2 3 -197.858120774874720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5419 %
Double Excitation Contribution (+/-): 0.1579 % / 1.3002 %
||T1||/||T2|| : 8.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986280 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.084231 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5664 %
Double Excitation Contribution (+/-): 1.5790 % / 89.8546 %
||T1||/||T2|| : 0.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.123855 |
| 5 6 | 1 1 | 17 | | 0.247982 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.915060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.058537
Printed all double excitations greater than 0.191242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2229 %
Double Excitation Contribution (+/-): 0.6588 % / 90.1183 %
||T1||/||T2|| : 0.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.068215 |
| 5 6 | 1 1 | 17 | | 0.122406 |
| 5 6 | 2 1 | 18 | | 0.248568 |
| 5 6 | 3 1 | 19 | | 0.074026 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.901834 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.192971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.060738
Printed all double excitations greater than 0.190554
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= 1.242784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171883 4.677168
2 0.902640 24.562080
3 1.246018 33.905866
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= 1.246018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171880 4.677105
2 0.902549 24.559601
3 1.245915 33.903084
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= 1.245915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171880 4.677105
2 0.902552 24.559677
3 1.245919 33.903168
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 -197.854985863598046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.1577 % / 1.2936 %
||T1||/||T2|| : 8.2403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986320 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.083915 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6012 %
Double Excitation Contribution (+/-): 1.5825 % / 89.8164 %
||T1||/||T2|| : 0.3068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.124240 |
| 5 6 | 1 1 | 17 | | 0.247980 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.914409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.058656
Printed all double excitations greater than 0.191205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4462 %
Double Excitation Contribution (+/-): 0.6651 % / 89.8887 %
||T1||/||T2|| : 0.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.068993 |
| 5 6 | 1 1 | 17 | | 0.123118 |
| 5 6 | 2 1 | 18 | | 0.252228 |
| 5 6 | 3 1 | 19 | | 0.074091 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.899832 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.195028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.061469
Printed all double excitations greater than 0.190320
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172211 4.686108
2 0.911453 24.801906
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172205 4.685947
2 0.911242 24.796152
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172205 4.685949
2 0.911247 24.796286
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.189657649970144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5697 %
Double Excitation Contribution (+/-): 0.1572 % / 1.2730 %
||T1||/||T2|| : 8.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986441 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.082932 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7019 %
Double Excitation Contribution (+/-): 1.5927 % / 89.7054 %
||T1||/||T2|| : 0.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.125496 |
| 5 6 | 1 1 | 17 | | 0.247726 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.191590 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.912467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.058998
Printed all double excitations greater than 0.191100
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172844 4.703325
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172844 4.703326
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.928060361004270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6049 %
Double Excitation Contribution (+/-): 0.1564 % / 1.2387 %
||T1||/||T2|| : 8.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986647 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.081268 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023623
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.374189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2234072586 6.0792207482
2 0.9499963931 25.8507168511
3 1.3488145649 36.7031113536
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.877497145198220
@@ 3 2 -198.150908010652728
@@ 3 3 -197.752089838863071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2873 %
Double Excitation Contribution : 6.7127 %
||T1||/||T2|| : 3.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.960892 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.212806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0386 %
Double Excitation Contribution : 95.9614 %
||T1||/||T2|| : 0.2051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.061074 |
| 5 7 | 1 1 | 18 | | 0.182926 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.252689 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.930516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.040193
Printed all double excitations greater than 0.195920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1378 %
Double Excitation Contribution : 71.8622 %
||T1||/||T2|| : 0.6257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.515689 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.717449 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.326941 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.189495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.106090
Printed all double excitations greater than 0.169543
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= 1.348815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223442 6.080153
2 0.950732 25.870736
3 1.349327 36.717057
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= 1.349327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223441 6.080137
2 0.950717 25.870325
3 1.349317 36.716773
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.751587795739425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2968 %
Double Excitation Contribution : 6.7032 %
||T1||/||T2|| : 3.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.960942 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.212606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193181
Printed all double excitations greater than 0.051781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0404 %
Double Excitation Contribution : 95.9596 %
||T1||/||T2|| : 0.2052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.061120 |
| 5 7 | 1 1 | 18 | | 0.182901 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.252977 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.930406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.040201
Printed all double excitations greater than 0.195918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.8582 %
Double Excitation Contribution : 71.1418 %
||T1||/||T2|| : 0.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.522505 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.713066 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.325130 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.188715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.107440
Printed all double excitations greater than 0.168691
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.950717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223953 6.094061
2 0.961113 26.153224
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223940 6.093723
2 0.960869 26.146571
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223940 6.093731
2 0.960875 26.146732
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.140029664977448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4286 %
Double Excitation Contribution : 6.5714 %
||T1||/||T2|| : 3.7706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.961639 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.209821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.193317
Printed all double excitations greater than 0.051269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0612 %
Double Excitation Contribution : 95.9388 %
||T1||/||T2|| : 0.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.061650 |
| 5 7 | 1 1 | 18 | | 0.182400 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.256798 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.928952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.040305
Printed all double excitations greater than 0.195897
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224774 6.116409
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224773 6.116388
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 -198.876131266712548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6167 %
Double Excitation Contribution : 6.3833 %
||T1||/||T2|| : 3.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.962634 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.205787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.193511
Printed all double excitations greater than 0.050530
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.341025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1717847138 4.6744998476
2 0.8997967153 24.4847141316
3 1.2427836289 33.8178628156
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.929119690001414
@@ 3 2 -198.201107688440231
@@ 3 3 -197.858120774874720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5419 %
Double Excitation Contribution (+/-): 0.1579 % / 1.3002 %
||T1||/||T2|| : 8.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986280 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.084231 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5664 %
Double Excitation Contribution (+/-): 1.5790 % / 89.8546 %
||T1||/||T2|| : 0.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.123855 |
| 5 7 | 1 1 | 18 | | 0.247982 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.915060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.058537
Printed all double excitations greater than 0.191242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2229 %
Double Excitation Contribution (+/-): 0.6588 % / 90.1183 %
||T1||/||T2|| : 0.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.068215 |
| 5 7 | 1 1 | 18 | | 0.122406 |
| 5 7 | 2 1 | 19 | | 0.248568 |
| 5 7 | 3 1 | 20 | | 0.074026 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.901834 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.192971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.060738
Printed all double excitations greater than 0.190554
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= 1.242784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171883 4.677168
2 0.902640 24.562080
3 1.246018 33.905866
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= 1.246018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171880 4.677105
2 0.902549 24.559601
3 1.245915 33.903084
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= 1.245915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171880 4.677105
2 0.902552 24.559677
3 1.245919 33.903168
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 -197.854985863598074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.1577 % / 1.2936 %
||T1||/||T2|| : 8.2403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986320 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.083915 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6012 %
Double Excitation Contribution (+/-): 1.5825 % / 89.8164 %
||T1||/||T2|| : 0.3068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.124240 |
| 5 7 | 1 1 | 18 | | 0.247980 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.914409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.058656
Printed all double excitations greater than 0.191205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4462 %
Double Excitation Contribution (+/-): 0.6651 % / 89.8887 %
||T1||/||T2|| : 0.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.068993 |
| 5 7 | 1 1 | 18 | | 0.123118 |
| 5 7 | 2 1 | 19 | | 0.252228 |
| 5 7 | 3 1 | 20 | | 0.074091 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.899832 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.195028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.061469
Printed all double excitations greater than 0.190320
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172211 4.686108
2 0.911453 24.801906
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172205 4.685947
2 0.911242 24.796152
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172205 4.685949
2 0.911247 24.796286
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.189657649970144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5697 %
Double Excitation Contribution (+/-): 0.1572 % / 1.2730 %
||T1||/||T2|| : 8.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986441 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.082932 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7019 %
Double Excitation Contribution (+/-): 1.5927 % / 89.7054 %
||T1||/||T2|| : 0.3087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.125496 |
| 5 7 | 1 1 | 18 | | 0.247726 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.191590 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.912467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.058998
Printed all double excitations greater than 0.191100
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172844 4.703325
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172844 4.703326
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.928060361004270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6049 %
Double Excitation Contribution (+/-): 0.1564 % / 1.2387 %
||T1||/||T2|| : 8.4072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986647 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.081268 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.531146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4393361636 11.9549451446
2 0.9274603803 25.2374807479
3 1.5266692681 41.5427840167
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.661568240183243
@@ 4 2 -198.173444023463304
@@ 4 3 -197.574235135631426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0424 %
Double Excitation Contribution : 99.9576 %
||T1||/||T2|| : 0.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004338 |
| 3 2 | 1 1 | 4 | | -0.004338 |
| 6 7 | 1 1 | 12 | | 0.012518 |
| 6 7 | 2 1 | 13 | | 0.005796 |
| 7 6 | 1 1 | 10 | | 0.012518 |
| 7 6 | 2 1 | 11 | | 0.005796 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.928287 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.348696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.004121
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1131 %
Double Excitation Contribution : 99.8869 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.020582 |
| 2 3 | 2 1 | 7 | | 0.007096 |
| 3 2 | 1 1 | 4 | | 0.020582 |
| 3 2 | 2 1 | 5 | | 0.007096 |
| 6 7 | 1 1 | 12 | | 0.009222 |
| 7 6 | 1 1 | 10 | | 0.009222 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.344286 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.925322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.006726
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1058 %
Double Excitation Contribution : 1.8942 %
||T1||/||T2|| : 7.1967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.542571 |
| 3 2 | 1 1 | 4 | | 0.542571 |
| 6 7 | 1 1 | 12 | | -0.442878 |
| 7 6 | 1 1 | 10 | | 0.442878 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.028368 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.028368 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.054110 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.054110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027526
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= 1.526669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439489 11.959104
2 0.927768 25.245864
3 1.526674 41.542916
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.574230282254547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0424 %
Double Excitation Contribution : 99.9576 %
||T1||/||T2|| : 0.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004336 |
| 3 2 | 1 1 | 4 | | -0.004336 |
| 6 7 | 1 1 | 12 | | 0.012517 |
| 6 7 | 2 1 | 13 | | 0.005796 |
| 7 6 | 1 1 | 10 | | 0.012517 |
| 7 6 | 2 1 | 11 | | 0.005796 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.928219 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.348876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.004120
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1133 %
Double Excitation Contribution : 99.8867 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.020598 |
| 2 3 | 2 1 | 7 | | 0.007095 |
| 3 2 | 1 1 | 4 | | 0.020598 |
| 3 2 | 2 1 | 5 | | 0.007095 |
| 6 7 | 1 1 | 12 | | 0.009226 |
| 7 6 | 1 1 | 10 | | 0.009226 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.344456 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.925246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.006731
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1058 %
Double Excitation Contribution : 1.8942 %
||T1||/||T2|| : 7.1967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.542571 |
| 3 2 | 1 1 | 4 | | 0.542571 |
| 6 7 | 1 1 | 12 | | -0.442878 |
| 7 6 | 1 1 | 10 | | 0.442878 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.028368 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.028368 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.054110 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.054110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027526
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.927768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456861 12.431826
2 0.961921 26.175197
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456006 12.408566
2 0.960285 26.130680
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456048 12.409691
2 0.960364 26.132837
Converged root to diff. -0.000079 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.140540302709809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0443 %
Double Excitation Contribution : 99.9557 %
||T1||/||T2|| : 0.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004535 |
| 3 2 | 1 1 | 4 | | -0.004535 |
| 6 7 | 1 1 | 12 | | 0.012820 |
| 6 7 | 2 1 | 13 | | 0.005767 |
| 7 6 | 1 1 | 10 | | 0.012820 |
| 7 6 | 2 1 | 11 | | 0.005767 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.921248 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.366559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.004212
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1380 %
Double Excitation Contribution : 99.8620 %
||T1||/||T2|| : 0.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.022629 |
| 3 2 | 1 1 | 4 | | 0.022629 |
| 6 7 | 1 1 | 12 | | 0.010917 |
| 7 6 | 1 1 | 10 | | 0.010917 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.360658 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.917238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.007428
Printed all double excitations greater than 0.199862
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467427 12.719333
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467196 12.713051
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467201 12.713179
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.633703656688624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0456 %
Double Excitation Contribution : 99.9544 %
||T1||/||T2|| : 0.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004662 |
| 3 2 | 1 1 | 4 | | -0.004662 |
| 6 7 | 1 1 | 12 | | 0.013016 |
| 6 7 | 2 1 | 13 | | 0.005754 |
| 7 6 | 1 1 | 10 | | 0.013016 |
| 7 6 | 2 1 | 11 | | 0.005754 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.917130 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.376566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.004271
Printed all double excitations greater than 0.199954
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.468556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4147601805 11.2861986261
2 0.8571944136 23.3254465305
3 1.4636960007 39.8291942413
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.686144223283179
@@ 4 2 -198.243709990187227
@@ 4 3 -197.637208403078489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1637 %
Double Excitation Contribution (+/-): 0.0569 % / 99.7794 %
||T1||/||T2|| : 0.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.025088 |
| 6 7 | 2 1 | 13 | | -0.011888 |
| 7 6 | 1 1 | 10 | | 0.025088 |
| 7 6 | 2 1 | 11 | | 0.011888 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.953098 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.269531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.008092
Printed all double excitations greater than 0.199836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3805 %
Double Excitation Contribution (+/-): 0.0732 % / 99.5463 %
||T1||/||T2|| : 0.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.038679 |
| 2 3 | 2 1 | 7 | | -0.014088 |
| 3 2 | 1 1 | 4 | | 0.038679 |
| 3 2 | 2 1 | 5 | | 0.014088 |
| 6 7 | 1 1 | 12 | | -0.013864 |
| 7 6 | 1 1 | 10 | | 0.013864 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.264807 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.949934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.012337
Printed all double excitations greater than 0.199619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.0724 % / 0.5815 %
||T1||/||T2|| : 12.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.532736 |
| 3 2 | 1 1 | 4 | | -0.532736 |
| 6 7 | 1 1 | 12 | | -0.461290 |
| 7 6 | 1 1 | 10 | | -0.461290 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.028206 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.028206 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.023586 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.023586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016172
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= 1.463696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414947 11.291291
2 0.857506 23.333927
3 1.463701 39.829325
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.637203611009198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1638 %
Double Excitation Contribution (+/-): 0.0569 % / 99.7793 %
||T1||/||T2|| : 0.0405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.025094 |
| 6 7 | 2 1 | 13 | | -0.011890 |
| 7 6 | 1 1 | 10 | | 0.025094 |
| 7 6 | 2 1 | 11 | | 0.011890 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.953023 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.269791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.008094
Printed all double excitations greater than 0.199836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3809 %
Double Excitation Contribution (+/-): 0.0732 % / 99.5458 %
||T1||/||T2|| : 0.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.038701 |
| 2 3 | 2 1 | 7 | | -0.014088 |
| 3 2 | 1 1 | 4 | | 0.038701 |
| 3 2 | 2 1 | 5 | | 0.014088 |
| 6 7 | 1 1 | 12 | | -0.013881 |
| 7 6 | 1 1 | 10 | | 0.013881 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.265056 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.949850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.012344
Printed all double excitations greater than 0.199619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.0724 % / 0.5815 %
||T1||/||T2|| : 12.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.532736 |
| 3 2 | 1 1 | 4 | | -0.532736 |
| 6 7 | 1 1 | 12 | | -0.461290 |
| 7 6 | 1 1 | 10 | | -0.461290 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.028206 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.028206 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.023586 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.023586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016172
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434501 11.823371
2 0.890007 24.218314
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.890007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433609 11.799099
2 0.888535 24.178275
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433650 11.800205
2 0.888602 24.180095
Converged root to diff. -0.000067 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.212302246364374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1724 %
Double Excitation Contribution (+/-): 0.0567 % / 99.7709 %
||T1||/||T2|| : 0.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.025840 |
| 6 7 | 2 1 | 13 | | -0.011840 |
| 7 6 | 1 1 | 10 | | 0.025840 |
| 7 6 | 2 1 | 11 | | 0.011840 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.945666 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.293777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.008304
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4590 %
Double Excitation Contribution (+/-): 0.0733 % / 99.4677 %
||T1||/||T2|| : 0.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.042239 |
| 2 3 | 2 1 | 7 | | -0.014213 |
| 3 2 | 1 1 | 4 | | 0.042239 |
| 3 2 | 2 1 | 5 | | 0.014213 |
| 6 7 | 1 1 | 12 | | -0.017044 |
| 7 6 | 1 1 | 10 | | 0.017044 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.287471 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.941329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.013550
Printed all double excitations greater than 0.199540
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444955 12.107851
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444702 12.100953
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444708 12.101108
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.656196861827368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1774 %
Double Excitation Contribution (+/-): 0.0565 % / 99.7660 %
||T1||/||T2|| : 0.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.026263 |
| 6 7 | 2 1 | 13 | | -0.011818 |
| 7 6 | 1 1 | 10 | | 0.026263 |
| 7 6 | 2 1 | 11 | | 0.011818 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.941626 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.306103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.008425
Printed all double excitations greater than 0.199822
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.100764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6415099213 17.4563729438
2 0.8696927770 23.6655443007
3 0.9211022434 25.0644670413
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.459394482437773
@@ 5 2 -198.231211626724672
@@ 5 3 -198.179802160386458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8783 %
Double Excitation Contribution : 5.1217 %
||T1||/||T2|| : 4.3040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.946980 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.149805 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049107 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.064810 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.064810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194811
Printed all double excitations greater than 0.045262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1306 %
Double Excitation Contribution : 99.8694 %
||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 | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.020474 |
| 3 7 | 1 1 | 35 | | 0.020474 |
| 6 2 | 1 1 | 19 | | -0.013293 |
| 7 3 | 1 1 | 21 | | 0.013293 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696383 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.007227
Printed all double excitations greater than 0.199869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6327 %
Double Excitation Contribution : 95.3673 %
||T1||/||T2|| : 0.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.201866 |
| 5 1 | 1 3 | 13 | | -0.057326 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.669082 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.669082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.043047
Printed all double excitations greater than 0.195312
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.921102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642570 17.485208
2 0.879772 23.939808
3 0.929941 25.304987
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.929941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642521 17.483897
2 0.879301 23.926990
3 0.929529 25.293758
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.929529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642524 17.483958
2 0.879323 23.927592
3 0.929548 25.294285
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.171356520440725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9086 %
Double Excitation Contribution : 5.0914 %
||T1||/||T2|| : 4.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.946929 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.149775 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049328 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.063621 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.063621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1384 %
Double Excitation Contribution : 99.8616 %
||T1||/||T2|| : 0.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.021213 |
| 3 7 | 1 1 | 35 | | 0.021213 |
| 6 2 | 1 1 | 19 | | -0.013594 |
| 7 3 | 1 1 | 21 | | 0.013594 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696029 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.007441
Printed all double excitations greater than 0.199862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7535 %
Double Excitation Contribution : 95.2465 %
||T1||/||T2|| : 0.2234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.205357 |
| 5 1 | 1 3 | 13 | | -0.054172 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.668341 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.668341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.043605
Printed all double excitations greater than 0.195189
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= 0.879323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642801 17.491492
2 0.881967 23.999546
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= 0.881967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642786 17.491110
2 0.881830 23.995811
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= 0.881830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642787 17.491129
2 0.881837 23.996005
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.219067409333036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9159 %
Double Excitation Contribution : 5.0841 %
||T1||/||T2|| : 4.3208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.946918 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.149764 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049382 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.063330 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.063330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.194850
Printed all double excitations greater than 0.045096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1404 %
Double Excitation Contribution : 99.8596 %
||T1||/||T2|| : 0.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.021400 |
| 3 7 | 1 1 | 35 | | 0.021400 |
| 6 2 | 1 1 | 19 | | -0.013666 |
| 7 3 | 1 1 | 21 | | 0.013666 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695938 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.007495
Printed all double excitations greater than 0.199860
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644008 17.524361
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644003 17.524206
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.456901662474422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9508 %
Double Excitation Contribution : 5.0492 %
||T1||/||T2|| : 4.3365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.946862 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.149692 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049615 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.061991 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.061991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194885
Printed all double excitations greater than 0.044941
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.222636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3444421375 9.3727473414
2 0.5315786869 14.4649918859
3 1.2183752926 33.1536782000
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.756462266273161
@@ 5 2 -198.569325716907656
@@ 5 3 -197.882529111122693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4925 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4085 %
||T1||/||T2|| : 14.0016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.989433 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015783 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6079 %
Double Excitation Contribution (+/-): 0.0564 % / 99.3357 %
||T1||/||T2|| : 0.0782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.023972 |
| 3 7 | 1 1 | 35 | | 0.023972 |
| 5 1 | 1 2 | 7 | | 0.023636 |
| 5 1 | 1 3 | 13 | | 0.058938 |
| 6 2 | 1 1 | 19 | | -0.016347 |
| 7 3 | 1 1 | 21 | | -0.016347 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699585 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.699585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.015594
Printed all double excitations greater than 0.199391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3995 %
Double Excitation Contribution (+/-): 0.1289 % / 2.4716 %
||T1||/||T2|| : 6.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.243833 |
| 3 7 | 1 1 | 35 | | -0.243833 |
| 5 1 | 1 2 | 7 | | -0.897696 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.124485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032252
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= 1.218375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344448 9.372895
2 0.531668 14.467415
3 1.218374 33.153652
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.882530075846063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4925 %
Double Excitation Contribution (+/-): 0.0990 % / 0.4085 %
||T1||/||T2|| : 14.0019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.989433 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015783 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6077 %
Double Excitation Contribution (+/-): 0.0564 % / 99.3360 %
||T1||/||T2|| : 0.0782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.023974 |
| 3 7 | 1 1 | 35 | | 0.023974 |
| 5 1 | 1 2 | 7 | | 0.023644 |
| 5 1 | 1 3 | 13 | | 0.058912 |
| 6 2 | 1 1 | 19 | | -0.016346 |
| 7 3 | 1 1 | 21 | | -0.016346 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699585 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.699585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.015590
Printed all double excitations greater than 0.199391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3995 %
Double Excitation Contribution (+/-): 0.1289 % / 2.4716 %
||T1||/||T2|| : 6.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.243833 |
| 3 7 | 1 1 | 35 | | -0.243833 |
| 5 1 | 1 2 | 7 | | -0.897697 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.124485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032252
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= 0.531668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345306 9.396265
2 0.544343 14.812329
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= 0.544343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345294 9.395940
2 0.544135 14.806677
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= 0.544135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345295 9.395946
2 0.544139 14.806770
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.556765618121005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4979 %
Double Excitation Contribution (+/-): 0.0987 % / 0.4034 %
||T1||/||T2|| : 14.0770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.989459 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015702 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5820 %
Double Excitation Contribution (+/-): 0.0558 % / 99.3622 %
||T1||/||T2|| : 0.0765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.024724 |
| 3 7 | 1 1 | 35 | | 0.024724 |
| 5 1 | 1 2 | 7 | | 0.024596 |
| 5 1 | 1 3 | 13 | | 0.055539 |
| 6 2 | 1 1 | 19 | | -0.016546 |
| 7 3 | 1 1 | 21 | | -0.016546 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699706 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.699706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.015258
Printed all double excitations greater than 0.199417
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345503 9.401620
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345503 9.401615
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.755401413811086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4989 %
Double Excitation Contribution (+/-): 0.0986 % / 0.4025 %
||T1||/||T2|| : 14.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.989463 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015684 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014158
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.493080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3663335207 9.9684421795
2 0.8137038795 22.1420088982
3 1.3766180457 37.4596825514
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.734570883113207
@@ 6 2 -198.287200524265614
@@ 6 3 -197.724286358083361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0692 %
Double Excitation Contribution : 16.9308 %
||T1||/||T2|| : 2.2150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.906995 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.376696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.182285
Printed all double excitations greater than 0.082294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8747 %
Double Excitation Contribution : 87.1253 %
||T1||/||T2|| : 0.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.347390 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.905624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.071763
Printed all double excitations greater than 0.186682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1435 %
Double Excitation Contribution : 96.8565 %
||T1||/||T2|| : 0.1802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.150494 |
| 5 2 | 1 1 | 7 | | 0.059758 |
| 5 2 | 2 1 | 8 | | 0.062921 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.633319 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.723043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.035460
Printed all double excitations greater than 0.196831
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= 1.376618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366686 9.978044
2 0.817173 22.236421
3 1.379289 37.532366
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= 1.379289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366679 9.977839
2 0.817095 22.234283
3 1.379229 37.530734
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.721675276659283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2841 %
Double Excitation Contribution : 16.7159 %
||T1||/||T2|| : 2.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.908179 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.373922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.182520
Printed all double excitations greater than 0.081770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8080 %
Double Excitation Contribution : 87.1920 %
||T1||/||T2|| : 0.3833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.346308 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.905727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.071577
Printed all double excitations greater than 0.186753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1984 %
Double Excitation Contribution : 96.8016 %
||T1||/||T2|| : 0.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.152063 |
| 5 2 | 1 1 | 7 | | 0.060025 |
| 5 2 | 2 1 | 8 | | 0.063214 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.633937 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.721988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.035768
Printed all double excitations greater than 0.196776
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368207 10.019423
2 0.831242 22.619239
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368171 10.018435
2 0.830931 22.610772
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.830931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368171 10.018455
2 0.830938 22.610962
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.269966813370729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1192 %
Double Excitation Contribution : 15.8808 %
||T1||/||T2|| : 2.3015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.912761 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.362950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.183433
Printed all double excitations greater than 0.079701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5180 %
Double Excitation Contribution : 87.4820 %
||T1||/||T2|| : 0.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.341593 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.906326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.070762
Printed all double excitations greater than 0.187064
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369242 10.047599
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369240 10.047540
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.731664097069228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6436 %
Double Excitation Contribution : 15.3564 %
||T1||/||T2|| : 2.3478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.915626 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.355903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.184004
Printed all double excitations greater than 0.078374
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.457162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3417994107 9.3008350869
2 0.7310578841 19.8930969647
3 1.3937486576 37.9258302137
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.759104993079404
@@ 6 2 -198.369846519638287
@@ 6 3 -197.707155746180234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8447 %
Double Excitation Contribution (+/-): 0.1264 % / 3.0289 %
||T1||/||T2|| : 5.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.978081 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.155955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5497 %
Double Excitation Contribution (+/-): 1.1866 % / 74.2638 %
||T1||/||T2|| : 0.5704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.131358 |
| 5 2 | 1 1 | 7 | | 0.468769 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.839737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.099095
Printed all double excitations greater than 0.173724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9860 %
Double Excitation Contribution (+/-): 0.7790 % / 85.2350 %
||T1||/||T2|| : 0.4032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.138541 |
| 1 6 | 2 1 | 19 | | 0.233692 |
| 5 2 | 2 1 | 8 | | -0.234697 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.492667 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.749923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.074796
Printed all double excitations greater than 0.185487
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= 1.393749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341914 9.303945
2 0.733138 19.949709
3 1.395283 37.967579
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= 1.395283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341913 9.303922
2 0.733090 19.948394
3 1.395251 37.966719
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.705653120919436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8715 %
Double Excitation Contribution (+/-): 0.1264 % / 3.0021 %
||T1||/||T2|| : 5.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.978222 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.155122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5085 %
Double Excitation Contribution (+/-): 1.1896 % / 74.3020 %
||T1||/||T2|| : 0.5698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.131725 |
| 5 2 | 1 1 | 7 | | 0.468136 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.839814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.099012
Printed all double excitations greater than 0.173772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2330 %
Double Excitation Contribution (+/-): 0.7802 % / 84.9868 %
||T1||/||T2|| : 0.4074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.140733 |
| 1 6 | 2 1 | 19 | | 0.235334 |
| 5 2 | 2 1 | 8 | | -0.236917 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.493872 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.747287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.075453
Printed all double excitations greater than 0.185221
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343004 9.333604
2 0.751159 20.440084
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342982 9.333012
2 0.750740 20.428687
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342982 9.333018
2 0.750750 20.428947
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.350154402508934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0873 %
Double Excitation Contribution (+/-): 0.1269 % / 2.7858 %
||T1||/||T2|| : 5.7734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.979355 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.148234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0917 %
Double Excitation Contribution (+/-): 1.2130 % / 74.6952 %
||T1||/||T2|| : 0.5634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.134909 |
| 5 2 | 1 1 | 7 | | 0.461961 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.840913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.098167
Printed all double excitations greater than 0.174251
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343566 9.348918
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343567 9.348926
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.757337685588141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1840 %
Double Excitation Contribution (+/-): 0.1272 % / 2.6889 %
||T1||/||T2|| : 5.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.979863 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.145044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033562
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.493080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3663335207 9.9684421795
2 0.8137038795 22.1420088982
3 1.3766180457 37.4596825514
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.734570883113236
@@ 7 2 -198.287200524265614
@@ 7 3 -197.724286358083361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0692 %
Double Excitation Contribution : 16.9308 %
||T1||/||T2|| : 2.2150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.906995 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.376696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.182285
Printed all double excitations greater than 0.082294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8747 %
Double Excitation Contribution : 87.1253 %
||T1||/||T2|| : 0.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.347390 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.905624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.071763
Printed all double excitations greater than 0.186682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1435 %
Double Excitation Contribution : 96.8565 %
||T1||/||T2|| : 0.1802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.150494 |
| 5 3 | 1 1 | 8 | | 0.059758 |
| 5 3 | 2 1 | 9 | | 0.062921 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.633319 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.723043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.035460
Printed all double excitations greater than 0.196831
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= 1.376618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366686 9.978044
2 0.817173 22.236421
3 1.379289 37.532366
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= 1.379289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366679 9.977839
2 0.817095 22.234283
3 1.379229 37.530734
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.721675276659283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2841 %
Double Excitation Contribution : 16.7159 %
||T1||/||T2|| : 2.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.908179 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.373922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.182520
Printed all double excitations greater than 0.081770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8080 %
Double Excitation Contribution : 87.1920 %
||T1||/||T2|| : 0.3833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.346308 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.905727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.071577
Printed all double excitations greater than 0.186753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1984 %
Double Excitation Contribution : 96.8016 %
||T1||/||T2|| : 0.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.152063 |
| 5 3 | 1 1 | 8 | | 0.060025 |
| 5 3 | 2 1 | 9 | | 0.063214 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.633937 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.721988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.035768
Printed all double excitations greater than 0.196776
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.817095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368207 10.019423
2 0.831242 22.619239
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368171 10.018435
2 0.830931 22.610772
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.830931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368171 10.018455
2 0.830938 22.610962
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.269966813370729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1192 %
Double Excitation Contribution : 15.8808 %
||T1||/||T2|| : 2.3015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.912761 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.362950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.183433
Printed all double excitations greater than 0.079701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5180 %
Double Excitation Contribution : 87.4820 %
||T1||/||T2|| : 0.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.341593 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.906326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.070762
Printed all double excitations greater than 0.187064
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369242 10.047599
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369240 10.047540
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.731664097069228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6436 %
Double Excitation Contribution : 15.3564 %
||T1||/||T2|| : 2.3478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.915626 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.355903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.184004
Printed all double excitations greater than 0.078374
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.457162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3417994107 9.3008350873
2 0.7310578841 19.8930969644
3 1.3937486576 37.9258302131
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.759104993064398
@@ 7 2 -198.369846519651134
@@ 7 3 -197.707155746202915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8447 %
Double Excitation Contribution (+/-): 0.1264 % / 3.0289 %
||T1||/||T2|| : 5.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.978081 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.155955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5497 %
Double Excitation Contribution (+/-): 1.1866 % / 74.2638 %
||T1||/||T2|| : 0.5704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.131358 |
| 5 3 | 1 1 | 8 | | 0.468769 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.839737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.099095
Printed all double excitations greater than 0.173724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9860 %
Double Excitation Contribution (+/-): 0.7790 % / 85.2350 %
||T1||/||T2|| : 0.4032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.138541 |
| 1 7 | 2 1 | 20 | | 0.233692 |
| 5 3 | 2 1 | 9 | | -0.234697 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.492667 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.749923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.074796
Printed all double excitations greater than 0.185487
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= 1.393749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341914 9.303945
2 0.733138 19.949709
3 1.395283 37.967579
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= 1.395283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341913 9.303922
2 0.733090 19.948394
3 1.395251 37.966719
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.705653120880612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8715 %
Double Excitation Contribution (+/-): 0.1264 % / 3.0021 %
||T1||/||T2|| : 5.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.978222 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.155122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5085 %
Double Excitation Contribution (+/-): 1.1896 % / 74.3020 %
||T1||/||T2|| : 0.5698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.131725 |
| 5 3 | 1 1 | 8 | | 0.468136 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.839814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.099012
Printed all double excitations greater than 0.173772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2330 %
Double Excitation Contribution (+/-): 0.7802 % / 84.9868 %
||T1||/||T2|| : 0.4074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.140733 |
| 1 7 | 2 1 | 20 | | 0.235334 |
| 5 3 | 2 1 | 9 | | -0.236917 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.493872 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.747287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.075453
Printed all double excitations greater than 0.185221
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343004 9.333604
2 0.751159 20.440084
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342982 9.333012
2 0.750740 20.428687
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342982 9.333018
2 0.750750 20.428947
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.350154402508991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0873 %
Double Excitation Contribution (+/-): 0.1269 % / 2.7858 %
||T1||/||T2|| : 5.7734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.979355 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.148234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0917 %
Double Excitation Contribution (+/-): 1.2130 % / 74.6952 %
||T1||/||T2|| : 0.5634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.134909 |
| 5 3 | 1 1 | 8 | | 0.461961 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.840913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.098167
Printed all double excitations greater than 0.174251
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343566 9.348918
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343567 9.348926
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.757337685588141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1840 %
Double Excitation Contribution (+/-): 0.1272 % / 2.6889 %
||T1||/||T2|| : 5.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.979863 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.145044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033562
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.392110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5205809877 14.1657292697
2 0.8507282870 23.1494942763
3 1.3901018283 37.8265949417
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.580323416029756
@@ 8 2 -198.250176116747213
@@ 8 3 -197.710802575435821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0482 %
Double Excitation Contribution : 99.9518 %
||T1||/||T2|| : 0.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.011552 |
| 2 7 | 2 1 | 13 | | 0.004480 |
| 3 6 | 1 1 | 10 | | -0.011552 |
| 3 6 | 2 1 | 11 | | -0.004480 |
| 6 3 | 1 1 | 6 | | -0.008357 |
| 7 2 | 1 1 | 4 | | 0.008357 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701831 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.701831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.004391
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1163 %
Double Excitation Contribution : 99.8837 %
||T1||/||T2|| : 0.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.019060 |
| 3 6 | 1 1 | 10 | | -0.019060 |
| 6 3 | 1 1 | 6 | | -0.012733 |
| 7 2 | 1 1 | 4 | | -0.012733 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697059 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.006822
Printed all double excitations greater than 0.199884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1394 %
Double Excitation Contribution : 3.8606 %
||T1||/||T2|| : 4.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.685235 |
| 3 6 | 1 1 | 10 | | -0.685235 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.087317 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.087317 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.051735 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.051735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.039297
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= 1.390102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520627 14.166980
2 0.850872 23.153403
3 1.390100 37.826540
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.710804590731044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0482 %
Double Excitation Contribution : 99.9518 %
||T1||/||T2|| : 0.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.011553 |
| 2 7 | 2 1 | 13 | | 0.004480 |
| 3 6 | 1 1 | 10 | | -0.011553 |
| 3 6 | 2 1 | 11 | | -0.004480 |
| 6 3 | 1 1 | 6 | | -0.008357 |
| 7 2 | 1 1 | 4 | | 0.008357 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701831 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.701831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.004391
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1164 %
Double Excitation Contribution : 99.8836 %
||T1||/||T2|| : 0.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.019063 |
| 3 6 | 1 1 | 10 | | -0.019063 |
| 6 3 | 1 1 | 6 | | -0.012736 |
| 7 2 | 1 1 | 4 | | -0.012736 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697055 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.006823
Printed all double excitations greater than 0.199884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1394 %
Double Excitation Contribution : 3.8606 %
||T1||/||T2|| : 4.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.685235 |
| 3 6 | 1 1 | 10 | | -0.685235 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.087317 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.087317 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.051735 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.051735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.039297
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= 0.850872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531718 14.468773
2 0.883433 24.039424
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= 0.883433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531111 14.452261
2 0.881754 23.993741
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= 0.881754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.531142 14.453117
2 0.881841 23.996123
Converged root to diff. -0.000088 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.219063084400176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0500 %
Double Excitation Contribution : 99.9500 %
||T1||/||T2|| : 0.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.011864 |
| 2 7 | 2 1 | 13 | | 0.004488 |
| 3 6 | 1 1 | 10 | | -0.011864 |
| 3 6 | 2 1 | 11 | | -0.004488 |
| 6 3 | 1 1 | 6 | | -0.008457 |
| 7 2 | 1 1 | 4 | | 0.008457 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701851 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.701851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.004473
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1406 %
Double Excitation Contribution : 99.8594 %
||T1||/||T2|| : 0.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.021417 |
| 3 6 | 1 1 | 10 | | -0.021417 |
| 6 3 | 1 1 | 6 | | -0.013664 |
| 7 2 | 1 1 | 4 | | -0.013664 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.695942 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.695942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.007499
Printed all double excitations greater than 0.199859
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537313 14.621038
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537211 14.618265
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537213 14.618311
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.563691351108730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0510 %
Double Excitation Contribution : 99.9490 %
||T1||/||T2|| : 0.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.012026 |
| 3 6 | 1 1 | 10 | | -0.012026 |
| 6 3 | 1 1 | 6 | | -0.008521 |
| 7 2 | 1 1 | 4 | | 0.008521 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701860 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.701860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.004519
Printed all double excitations greater than 0.199949
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.349134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5256481074 14.3036126110
2 0.7585093100 20.6400882606
3 1.3467849952 36.6478839534
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.575256296318656
@@ 8 2 -198.342395093788355
@@ 8 3 -197.754119408538116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1950 %
Double Excitation Contribution (+/-): 0.0569 % / 99.7482 %
||T1||/||T2|| : 0.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.023300 |
| 2 7 | 2 1 | 13 | | 0.009165 |
| 3 6 | 1 1 | 10 | | 0.023300 |
| 3 6 | 2 1 | 11 | | 0.009165 |
| 6 3 | 1 1 | 6 | | -0.016627 |
| 7 2 | 1 1 | 4 | | -0.016627 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701122 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.008831
Printed all double excitations greater than 0.199805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3645 %
Double Excitation Contribution (+/-): 0.0750 % / 99.5605 %
||T1||/||T2|| : 0.0605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.032816 |
| 3 6 | 1 1 | 10 | | 0.032816 |
| 6 3 | 1 1 | 6 | | -0.023144 |
| 7 2 | 1 1 | 4 | | 0.023144 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.696216 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.696216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.012075
Printed all double excitations greater than 0.199635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7881 %
Double Excitation Contribution (+/-): 0.3569 % / 0.8550 %
||T1||/||T2|| : 9.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.685496 |
| 3 6 | 1 1 | 10 | | 0.685495 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.040840 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.040840 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.031482 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.031482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022017
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= 1.346785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525700 14.305030
2 0.758680 20.644727
3 1.346782 36.647795
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.754122674767530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1950 %
Double Excitation Contribution (+/-): 0.0569 % / 99.7481 %
||T1||/||T2|| : 0.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.023303 |
| 2 7 | 2 1 | 13 | | 0.009165 |
| 3 6 | 1 1 | 10 | | 0.023303 |
| 3 6 | 2 1 | 11 | | 0.009165 |
| 6 3 | 1 1 | 6 | | -0.016626 |
| 7 2 | 1 1 | 4 | | -0.016626 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701122 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.008832
Printed all double excitations greater than 0.199805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3647 %
Double Excitation Contribution (+/-): 0.0750 % / 99.5603 %
||T1||/||T2|| : 0.0605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.032825 |
| 3 6 | 1 1 | 10 | | 0.032825 |
| 6 3 | 1 1 | 6 | | -0.023149 |
| 7 2 | 1 1 | 4 | | 0.023149 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.696211 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.696211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.012078
Printed all double excitations greater than 0.199635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7881 %
Double Excitation Contribution (+/-): 0.3569 % / 0.8550 %
||T1||/||T2|| : 9.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.685495 |
| 3 6 | 1 1 | 10 | | 0.685495 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.040840 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.040840 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.031482 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.031482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022017
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= 0.758680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537368 14.622522
2 0.794322 21.614592
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= 0.794322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536731 14.605182
2 0.792501 21.565043
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= 0.792501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536763 14.606070
2 0.792594 21.567590
Converged root to diff. -0.000094 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.308310026864689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2026 %
Double Excitation Contribution (+/-): 0.0564 % / 99.7410 %
||T1||/||T2|| : 0.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.023938 |
| 2 7 | 2 1 | 13 | | 0.009189 |
| 3 6 | 1 1 | 10 | | 0.023938 |
| 3 6 | 2 1 | 11 | | 0.009189 |
| 6 3 | 1 1 | 6 | | -0.016838 |
| 7 2 | 1 1 | 4 | | -0.016838 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701125 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.009002
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4439 %
Double Excitation Contribution (+/-): 0.0751 % / 99.4810 %
||T1||/||T2|| : 0.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.037152 |
| 3 6 | 1 1 | 10 | | 0.037152 |
| 6 3 | 1 1 | 6 | | -0.024983 |
| 7 2 | 1 1 | 4 | | 0.024983 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694812 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.694812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.013326
Printed all double excitations greater than 0.199556
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541156 14.725592
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541084 14.723631
Converged root to diff. 0.000072 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.559820889239944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2052 %
Double Excitation Contribution (+/-): 0.0562 % / 99.7386 %
||T1||/||T2|| : 0.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.024140 |
| 2 7 | 2 1 | 13 | | 0.009201 |
| 3 6 | 1 1 | 10 | | 0.024140 |
| 3 6 | 2 1 | 11 | | 0.009201 |
| 6 3 | 1 1 | 6 | | -0.016926 |
| 7 2 | 1 1 | 4 | | -0.016926 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701125 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.009059
Printed all double excitations greater than 0.199795
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6897593141
Total MP2 energy: -199.0859845660
Total CC2 energy: -199.0900748896
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0572700 | 28.76978 | 232043.944 | 93.27 |
| ^1Ag | 2 | 1.5546373 | 42.30383 | 341203.448 | 98.01 |
| ^1Ag | 3 | 1.5735136 | 42.81748 | 345346.320 | 90.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9568764 | 26.03793 | 210010.102 | 99.00 |
| ^3Ag | 2 | 1.3938589 | 37.92883 | 305916.662 | 99.80 |
| ^3Ag | 3 | 1.4779681 | 40.21756 | 324376.491 | 99.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2302651 | 6.26583 | 50537.340 | 96.58 |
| ^1B3u | 2 | 1.3764796 | 37.45591 | 302102.345 | 94.90 |
| ^1B3u | 3 | 1.6439919 | 44.73530 | 360814.517 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1757642 | 4.78279 | 38575.777 | 99.05 |
| ^3B3u | 2 | 1.3470833 | 36.65600 | 295650.618 | 98.37 |
| ^3B3u | 3 | 1.6201510 | 44.08655 | 355582.038 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2302651 | 6.26583 | 50537.340 | 96.58 |
| ^1B2u | 2 | 1.3764796 | 37.45591 | 302102.345 | 94.90 |
| ^1B2u | 3 | 1.6439919 | 44.73530 | 360814.517 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1757642 | 4.78279 | 38575.777 | 99.05 |
| ^3B2u | 2 | 1.3470833 | 36.65600 | 295650.618 | 98.37 |
| ^3B2u | 3 | 1.6201510 | 44.08655 | 355582.038 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5393030 | 41.88656 | 337837.949 | 98.98 |
| ^1B1g | 2 | 1.5546377 | 42.30384 | 341203.529 | 97.02 |
| ^1B1g | 3 | 1.5767571 | 42.90574 | 346058.186 | 86.24 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4779690 | 40.21758 | 324376.706 | 99.74 |
| ^3B1g | 2 | 1.5382475 | 41.85785 | 337606.311 | 99.28 |
| ^3B1g | 3 | 1.5787814 | 42.96083 | 346502.467 | 96.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6590553 | 17.93381 | 144645.916 | 97.21 |
| ^1B1u | 2 | 1.3438622 | 36.56835 | 294943.665 | 90.48 |
| ^1B1u | 3 | 1.3921384 | 37.88201 | 305539.065 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3533342 | 9.61471 | 77547.882 | 99.60 |
| ^3B1u | 2 | 1.2354094 | 33.61720 | 271141.031 | 99.08 |
| ^3B1u | 3 | 1.2997897 | 35.36908 | 285270.860 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3973420 | 10.81222 | 87206.479 | 95.26 |
| ^1B2g | 2 | 1.5248208 | 41.49248 | 334659.472 | 96.34 |
| ^1B2g | 3 | 1.5710863 | 42.75143 | 344813.575 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3559040 | 9.68464 | 78111.898 | 98.85 |
| ^3B2g | 2 | 1.4699207 | 39.99858 | 322610.292 | 99.25 |
| ^3B2g | 3 | 1.5673112 | 42.64871 | 343985.049 | 95.96 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3973420 | 10.81222 | 87206.479 | 95.26 |
| ^1B3g | 2 | 1.5248208 | 41.49248 | 334659.472 | 96.34 |
| ^1B3g | 3 | 1.5710863 | 42.75143 | 344813.575 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3559040 | 9.68464 | 78111.898 | 98.85 |
| ^3B3g | 2 | 1.4699207 | 39.99858 | 322610.292 | 99.25 |
| ^3B3g | 3 | 1.5673112 | 42.64871 | 343985.049 | 95.96 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3847563 | 37.68114 | 303918.870 | 96.60 |
| ^1Au | 2 | 1.3921387 | 37.88202 | 305539.124 | 96.37 |
| ^1Au | 3 | 1.7351559 | 47.21599 | 380822.707 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3452304 | 36.60558 | 295243.949 | 98.84 |
| ^3Au | 2 | 1.3849907 | 37.68752 | 303970.330 | 98.54 |
| ^3Au | 3 | 1.7116369 | 46.57601 | 375660.873 | 96.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0328048754
2 ^1Ag -197.5354375754
3 ^1Ag -197.5165612638
1 ^3Ag -198.1331984507
2 ^3Ag -197.6962160049
3 ^3Ag -197.6121068356
1 ^1B3u -198.8598098255
2 ^1B3u -197.7135953124
3 ^1B3u -197.4460829699
1 ^3B3u -198.9143107137
2 ^3B3u -197.7429915443
3 ^3B3u -197.4699238983
1 ^1B2u -198.8598098255
2 ^1B2u -197.7135953124
3 ^1B2u -197.4460829699
1 ^3B2u -198.9143107137
2 ^3B2u -197.7429915443
3 ^3B2u -197.4699238983
1 ^1B1g -197.5507719190
2 ^1B1g -197.5354372063
3 ^1B1g -197.5133177637
1 ^3B1g -197.6121058562
2 ^3B1g -197.5518273403
3 ^3B1g -197.5112934678
1 ^1B1u -198.4310195955
2 ^1B1u -197.7462126590
3 ^1B1u -197.6979364624
1 ^3B1u -198.7367407382
2 ^3B1u -197.8546654403
3 ^3B1u -197.7902851999
1 ^1B2g -198.6927329320
2 ^1B2g -197.5652541266
3 ^1B2g -197.5189886285
1 ^3B2g -198.7341708895
2 ^3B2g -197.6201542315
3 ^3B2g -197.5227636716
1 ^1B3g -198.6927329320
2 ^1B3g -197.5652541266
3 ^1B3g -197.5189886285
1 ^3B3g -198.7341708895
2 ^3B3g -197.6201542315
3 ^3B3g -197.5227636716
1 ^1Au -197.7053186137
2 ^1Au -197.6979361935
3 ^1Au -197.3549189481
1 ^3Au -197.7448444634
2 ^3Au -197.7050841472
3 ^3Au -197.3784379957
Total SCF energy: -198.6897593141
Total RSTAR energy: -199.0900748896
Total CCSD energy: -199.0932285028
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5783712 | 15.73828 | 126937.801 | 0.12 |
| ^1Ag | 2 | 0.5870500 | 15.97444 | 128842.580 | 0.78 |
| ^1Ag | 3 | 0.9765336 | 26.57283 | 214324.339 | 72.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9474146 | 25.78046 | 207933.468 | 98.65 |
| ^3Ag | 2 | 1.3841116 | 37.66359 | 303777.385 | 99.57 |
| ^3Ag | 3 | 1.4685560 | 39.96144 | 322310.784 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2263466 | 6.15920 | 49677.329 | 94.72 |
| ^1B3u | 2 | 1.0763064 | 29.28779 | 236221.938 | 4.08 |
| ^1B3u | 3 | 1.3741889 | 37.39358 | 301599.606 | 91.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1728930 | 4.70466 | 37945.627 | 98.80 |
| ^3B3u | 2 | 1.0272113 | 27.95184 | 225446.819 | 9.56 |
| ^3B3u | 3 | 1.3410246 | 36.49114 | 294320.881 | 96.67 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2263466 | 6.15920 | 49677.329 | 94.72 |
| ^1B2u | 2 | 1.0763064 | 29.28779 | 236221.938 | 4.08 |
| ^1B2u | 3 | 1.3741889 | 37.39358 | 301599.606 | 91.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1728930 | 4.70466 | 37945.627 | 98.80 |
| ^3B2u | 2 | 1.0272113 | 27.95184 | 225446.819 | 9.56 |
| ^3B2u | 3 | 1.3410246 | 36.49114 | 294320.881 | 96.67 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5783707 | 15.73827 | 126937.686 | 0.06 |
| ^1B1g | 2 | 1.1516462 | 31.33789 | 252757.115 | 0.41 |
| ^1B1g | 3 | 1.5311462 | 41.66461 | 336047.737 | 98.44 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5617951 | 15.28722 | 123299.768 | 0.23 |
| ^3B1g | 2 | 1.0746951 | 29.24394 | 235868.310 | 1.28 |
| ^3B1g | 3 | 1.4685561 | 39.96144 | 322310.802 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6562587 | 17.85771 | 144032.137 | 95.52 |
| ^1B1u | 2 | 1.0840778 | 29.49926 | 237927.574 | 0.48 |
| ^1B1u | 3 | 1.1007640 | 29.95331 | 241589.782 | 11.94 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3449991 | 9.38790 | 75718.544 | 99.53 |
| ^3B1u | 2 | 0.6435405 | 17.51163 | 141240.820 | 0.53 |
| ^3B1u | 3 | 1.2226357 | 33.26961 | 268337.508 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3775750 | 10.27434 | 82868.134 | 89.08 |
| ^1B2g | 2 | 0.9398975 | 25.57591 | 206283.660 | 9.81 |
| ^1B2g | 3 | 1.4930798 | 40.62877 | 327693.146 | 9.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3474510 | 9.45462 | 76256.690 | 98.03 |
| ^3B2g | 2 | 0.8654494 | 23.55008 | 189944.183 | 19.84 |
| ^3B2g | 3 | 1.4571622 | 39.65140 | 319810.140 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3775750 | 10.27434 | 82868.134 | 89.08 |
| ^1B3g | 2 | 0.9398975 | 25.57591 | 206283.660 | 9.81 |
| ^1B3g | 3 | 1.4930798 | 40.62877 | 327693.146 | 9.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3474510 | 9.45462 | 76256.690 | 98.03 |
| ^3B3g | 2 | 0.8654494 | 23.55008 | 189944.183 | 19.84 |
| ^3B3g | 3 | 1.4571622 | 39.65140 | 319810.140 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6374336 | 17.34545 | 139900.511 | 0.07 |
| ^1Au | 2 | 1.0840778 | 29.49926 | 237927.574 | 0.48 |
| ^1Au | 3 | 1.3921100 | 37.88124 | 305532.827 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6409313 | 17.44063 | 140668.166 | 0.27 |
| ^3Au | 2 | 0.9951420 | 27.07919 | 218408.424 | 1.37 |
| ^3Au | 3 | 1.3491336 | 36.71179 | 296100.593 | 99.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5148573209
2 ^1Ag -198.5061785077
3 ^1Ag -198.1166949505
1 ^3Ag -198.1458139014
2 ^3Ag -197.7091168831
3 ^3Ag -197.6246725019
1 ^1B3u -198.8668819363
2 ^1B3u -198.0169221495
3 ^1B3u -197.7190395738
1 ^3B3u -198.9203355027
2 ^3B3u -198.0660172053
3 ^3B3u -197.7522038868
1 ^1B2u -198.8668819363
2 ^1B2u -198.0169221495
3 ^1B2u -197.7190395738
1 ^3B2u -198.9203355027
2 ^3B2u -198.0660172053
3 ^3B2u -197.7522038868
1 ^1B1g -198.5148578458
2 ^1B1g -197.9415823378
3 ^1B1g -197.5620823380
1 ^3B1g -198.5314334162
2 ^3B1g -198.0185333979
3 ^3B1g -197.6246724208
1 ^1B1u -198.4369697937
2 ^1B1u -198.0091506981
3 ^1B1u -197.9924644542
1 ^3B1u -198.7482294267
2 ^3B1u -198.4496879703
3 ^3B1u -197.8705928430
1 ^1B2g -198.7156534993
2 ^1B2g -198.1533309817
3 ^1B2g -197.6001486570
1 ^3B2g -198.7457774543
2 ^3B2g -198.2277791192
3 ^3B2g -197.6360662759
1 ^1B3g -198.7156534993
2 ^1B3g -198.1533309817
3 ^1B3g -197.6001486570
1 ^3B3g -198.7457774542
2 ^3B3g -198.2277791195
3 ^3B3g -197.6360662754
1 ^1Au -198.4557948671
2 ^1Au -198.0091506981
3 ^1Au -197.7011184985
1 ^3Au -198.4522971752
2 ^3Au -198.0980864902
3 ^3Au -197.7440949208
Total SCF energy: -198.6897593141
Total RSTAR energy: -199.0932285028
Total CC3 energy: -199.1009044038
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4672017 | 12.71321 | 102538.920 | 0.09 |
| ^1Ag | 2 | 0.4811328 | 13.09229 | 105596.446 | 0.56 |
| ^1Ag | 3 | 0.9114056 | 24.80061 | 200030.406 | 49.47 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9467577 | 25.76259 | 207789.286 | 98.47 |
| ^3Ag | 2 | 1.3804182 | 37.56309 | 302966.768 | 99.45 |
| ^3Ag | 3 | 1.4637008 | 39.82932 | 321245.187 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2247731 | 6.11639 | 49332.001 | 93.62 |
| ^1B3u | 2 | 0.9608747 | 26.14673 | 210887.627 | 4.06 |
| ^1B3u | 3 | 1.3493166 | 36.71677 | 296140.762 | 28.86 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1728440 | 4.70333 | 37934.882 | 98.60 |
| ^3B3u | 2 | 0.9112468 | 24.79629 | 199995.544 | 8.70 |
| ^3B3u | 3 | 1.2459185 | 33.90317 | 273447.510 | 9.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2247731 | 6.11639 | 49332.001 | 93.62 |
| ^1B2u | 2 | 0.9608747 | 26.14673 | 210887.627 | 4.06 |
| ^1B2u | 3 | 1.3493166 | 36.71677 | 296140.762 | 28.86 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1728440 | 4.70333 | 37934.882 | 98.60 |
| ^3B2u | 2 | 0.9112468 | 24.79629 | 199995.544 | 8.70 |
| ^3B2u | 3 | 1.2459185 | 33.90317 | 273447.510 | 9.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4672007 | 12.71318 | 102538.711 | 0.05 |
| ^1B1g | 2 | 0.9603641 | 26.13284 | 210775.555 | 0.14 |
| ^1B1g | 3 | 1.5266741 | 41.54292 | 335066.237 | 98.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4447075 | 12.10111 | 97602.023 | 0.18 |
| ^3B1g | 2 | 0.8886022 | 24.18009 | 195025.629 | 0.46 |
| ^3B1g | 3 | 1.4637008 | 39.82932 | 321245.189 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6440027 | 17.52421 | 141342.263 | 94.95 |
| ^1B1u | 2 | 0.8818370 | 23.99601 | 193540.847 | 0.14 |
| ^1B1u | 3 | 0.9295479 | 25.29428 | 204012.177 | 4.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3455030 | 9.40161 | 75829.141 | 99.50 |
| ^3B1u | 2 | 0.5441388 | 14.80677 | 119424.658 | 0.58 |
| ^3B1u | 3 | 1.2183743 | 33.15365 | 267402.254 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3692403 | 10.04754 | 81038.879 | 84.64 |
| ^1B2g | 2 | 0.8309376 | 22.61096 | 182369.720 | 12.52 |
| ^1B2g | 3 | 1.3792291 | 37.53073 | 302705.801 | 3.20 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3435667 | 9.34893 | 75404.178 | 97.18 |
| ^3B2g | 2 | 0.7507500 | 20.42895 | 164770.578 | 24.09 |
| ^3B2g | 3 | 1.3952513 | 37.96672 | 306222.258 | 14.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3692403 | 10.04754 | 81038.879 | 84.64 |
| ^1B3g | 2 | 0.8309376 | 22.61096 | 182369.720 | 12.52 |
| ^1B3g | 3 | 1.3792291 | 37.53073 | 302705.801 | 3.20 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3435667 | 9.34893 | 75404.178 | 97.18 |
| ^3B3g | 2 | 0.7507500 | 20.42895 | 164770.578 | 24.09 |
| ^3B3g | 3 | 1.3952513 | 37.96672 | 306222.258 | 14.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5372131 | 14.61831 | 117904.636 | 0.05 |
| ^1Au | 2 | 0.8818413 | 23.99612 | 193541.797 | 0.14 |
| ^1Au | 3 | 1.3900998 | 37.82654 | 305091.641 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5410835 | 14.72363 | 118754.104 | 0.21 |
| ^3Au | 2 | 0.7925944 | 21.56759 | 173954.357 | 0.44 |
| ^3Au | 3 | 1.3467817 | 36.64780 | 295584.421 | 98.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6337027013
2 ^1Ag -198.6197715916
3 ^1Ag -198.1894988031
1 ^3Ag -198.1541467481
2 ^3Ag -197.7204862235
3 ^3Ag -197.6372036219
1 ^1B3u -198.8761312667
2 ^1B3u -198.1400296650
3 ^1B3u -197.7515877957
1 ^3B3u -198.9280603610
2 ^3B3u -198.1896576500
3 ^3B3u -197.8549858636
1 ^1B2u -198.8761312667
2 ^1B2u -198.1400296650
3 ^1B2u -197.7515877957
1 ^3B2u -198.9280603610
2 ^3B2u -198.1896576500
3 ^3B2u -197.8549858636
1 ^1B1g -198.6337036567
2 ^1B1g -198.1405403027
3 ^1B1g -197.5742302823
1 ^3B1g -198.6561968618
2 ^3B1g -198.2123022464
3 ^3B1g -197.6372036110
1 ^1B1u -198.4569016625
2 ^1B1u -198.2190674093
3 ^1B1u -198.1713565204
1 ^3B1u -198.7554014138
2 ^3B1u -198.5567656181
3 ^3B1u -197.8825300758
1 ^1B2g -198.7316640971
2 ^1B2g -198.2699668134
3 ^1B2g -197.7216752767
1 ^3B2g -198.7573376856
2 ^3B2g -198.3501544025
3 ^3B2g -197.7056531209
1 ^1B3g -198.7316640971
2 ^1B3g -198.2699668134
3 ^1B3g -197.7216752767
1 ^3B3g -198.7573376856
2 ^3B3g -198.3501544025
3 ^3B3g -197.7056531209
1 ^1Au -198.5636913511
2 ^1Au -198.2190630844
3 ^1Au -197.7108045907
1 ^3Au -198.5598208892
2 ^3Au -198.3083100269
3 ^3Au -197.7541226748
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2252.485 397.874
Date and time (Linux) : Wed Oct 9 09:55:33 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 minutes 33 seconds
Total wall time used in DALTON: 6 minutes 38 seconds
Date and time (Linux) : Wed Oct 9 09:55:33 2019
Host name : nazare079.cluster
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