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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:01:57 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.20000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 1.2000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 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: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.321873 0.000000 1.000000 0.000000
IC 15.321873 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32984.15 MHz ( 1.100233 cm-1)
@ Nuclear repulsion energy : 33.750000000000 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: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.387861 -1.867184 -0.781618
Huckel EHT eigenvalues for symmetry : 2
-0.820906
Huckel EHT eigenvalues for symmetry : 3
-0.820906
Huckel EHT eigenvalues for symmetry : 5
-26.388667 -1.420117 -0.524952
Huckel EHT eigenvalues for symmetry : 6
-0.639094
Huckel EHT eigenvalues for symmetry : 7
-0.639094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:01:57 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.536701932 2.22D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002544
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.676758305 4.07D-01 -1.40D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996524
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.683816645 1.05D-01 -7.06D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999696
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.684455908 3.14D-02 -6.39D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998583
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.684510585 4.46D-03 -5.47D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998814
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.684511716 3.89D-04 -1.13D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998789
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.684511726 3.43D-05 -1.01D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998790
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.684511726 2.75D-06 -7.97D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998790
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.684511726 3.73D-07 -4.55D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.684511726480 3.73D-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 -26.41610521 -1.85882363 -0.80193964 1.48467363 1.68687013
3.52620822 3.83113977 7.46895499
2 B3u -0.84409123 1.33300408 3.49156381
3 B2u -0.84409123 1.33300408 3.49156381
4 B1g 3.83113977
5 B1u -26.41574291 -1.45647996 0.23290090 1.31443663 2.22249944
3.95886019 5.32894053 8.13793126
6 B2g -0.63047452 1.49383219 4.39318951
7 B3g -0.63047452 1.49383219 4.39318951
8 Au 3.95886019
E(LUMO) : 0.23290090 au (symmetry 5)
- E(HOMO) : -0.63047452 au (symmetry 7)
------------------------------------------
gap : 0.86337542 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.684511726480
@ Nuclear repulsion: 33.750000000000
@ Electronic energy: -232.434511726480
@ Final gradient norm: 0.000000372622
Date and time (Linux) : Wed Oct 9 10:01:57 2019
Host name : nazare078.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 0.0017 -0.2887 -0.2453 0.0882 -0.0000
2 F :s 0.0025 0.6485 0.2037 -1.2881 -1.0397 0.5224 -0.0000
3 F :s -0.0005 -0.0474 0.0877 1.7100 1.1583 -0.3377 0.0000
4 F :pz -0.0013 -0.1475 0.6601 -0.5829 0.7743 -0.3337 -0.0000
5 F :pz 0.0010 0.0289 -0.0281 0.7549 -0.9210 0.2900 0.0000
6 F :dxx -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 -0.3520
7 F :dyy -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 0.3520
8 F :dzz -0.0006 0.0135 -0.0242 -0.0698 -0.1570 -0.3966 -0.0000
Orbital 8
1 F :s 0.3713
2 F :s 2.7879
3 F :s -0.8578
4 F :pz 0.0434
5 F :pz -0.0545
6 F :dxx -0.5948
7 F :dyy -0.5948
8 F :dzz -0.5010
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6762 -0.9575 -0.0059
2 F :px -0.0183 1.0716 0.0699
3 F :dxz -0.0173 -0.0023 0.6844
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6762 -0.9575 -0.0059
2 F :py -0.0183 1.0716 0.0699
3 F :dyz -0.0173 -0.0023 0.6844
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7040
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0019 0.0007 0.0373 0.5413 0.0000 -0.2243
2 F :s 0.0024 0.7287 -0.2832 0.2973 2.0991 0.0000 -0.6919
3 F :s -0.0017 0.0375 -0.3228 0.2613 -3.7475 -0.0000 1.7413
4 F :pz -0.0010 0.1169 0.7241 0.8920 -0.1749 -0.0000 -0.0421
5 F :pz 0.0015 -0.0302 0.3597 -1.6057 1.3000 0.0000 -0.8432
6 F :dxx -0.0003 0.0005 -0.0015 0.0092 0.0855 0.3551 -0.2930
7 F :dyy -0.0003 0.0005 -0.0015 0.0092 0.0855 -0.3551 -0.2930
8 F :dzz -0.0005 -0.0043 0.0100 0.0302 0.1323 0.0000 0.4481
Orbital 8
1 F :s 0.3063
2 F :s 2.6224
3 F :s -0.0310
4 F :pz 0.0585
5 F :pz -0.4352
6 F :dxx -0.6090
7 F :dyy -0.6090
8 F :dzz -0.6072
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7525 -0.9127 0.0849
2 F :px 0.0182 1.3712 -0.2187
3 F :dxz 0.0003 0.0279 0.7422
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7525 -0.9127 0.0849
2 F :py 0.0182 1.3712 -0.2187
3 F :dyz 0.0003 0.0279 0.7422
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7103
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 10:01:57 2019
Host name : nazare078.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4161
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4157
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -199.0675964371658893
Iter. 1: Coupled cluster CC2 energy : -199.0676051684166339
Iter. 2: Coupled cluster CC2 energy : -199.0706368196464382
Iter. 3: Coupled cluster CC2 energy : -199.0709702710197746
Iter. 4: Coupled cluster CC2 energy : -199.0709646060875286
Iter. 5: Coupled cluster CC2 energy : -199.0709642365073933
Iter. 6: Coupled cluster CC2 energy : -199.0709650435267406
Iter. 7: Coupled cluster CC2 energy : -199.0709650599990255
Iter. 8: Coupled cluster CC2 energy : -199.0709650398828785
Iter. 9: Coupled cluster CC2 energy : -199.0709650401589101
CC2 energy converged to within 0.10D-07 is -199.070965040159
Final 2-norm of the CC vector function: 1.21601072D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6845117265
Total MP2 energy: -199.0675964372
Total CC2 energy: -199.0709650402
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.619
Start vector guessed from diagonal
... selected element no.415
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0932256090 29.7481820735
2 1.5566790200 42.3593909038
3 1.5901910821 43.2713005033
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.977739431200888
@@ 1 2 -197.514286020195328
@@ 1 3 -197.480773958021814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0916 %
Double Excitation Contribution : 5.9084 %
||T1||/||T2|| : 3.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.963048 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.098567 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.138405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194002
Printed all double excitations greater than 0.048614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1045 %
Double Excitation Contribution : 1.8955 %
||T1||/||T2|| : 7.1942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.320433 |
| 3 3 | 1 1 | 13 | | -0.320433 |
| 6 6 | 1 1 | 21 | | 0.622756 |
| 7 7 | 1 1 | 23 | | -0.622756 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.054609 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.054609 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.041686 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.041686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198095
Printed all double excitations greater than 0.027536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1312 %
Double Excitation Contribution : 7.8688 %
||T1||/||T2|| : 3.4218
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 | 11 | | 0.471210 |
| 3 3 | 1 1 | 13 | | 0.471210 |
| 6 6 | 1 1 | 21 | | -0.487648 |
| 7 7 | 1 1 | 23 | | -0.487648 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.090443 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.090443 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.116990 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.116990 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.083037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.191970
Printed all double excitations greater than 0.056103
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9921622743 26.9981088433
2 1.3986995159 38.0605499227
3 1.4820056689 40.3274256575
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.078802765908222
@@ 1 2 -197.672265524213628
@@ 1 3 -197.588959371268629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0428 %
Double Excitation Contribution (+/-): 0.2141 % / 0.7431 %
||T1||/||T2|| : 10.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.984185 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.038829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8157 %
Double Excitation Contribution (+/-): 0.0649 % / 0.1195 %
||T1||/||T2|| : 23.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.468962 |
| 3 3 | 1 1 | 13 | | -0.468962 |
| 6 6 | 1 1 | 21 | | -0.506825 |
| 7 7 | 1 1 | 23 | | -0.506825 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.008693 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.008693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199816
Printed all double excitations greater than 0.008587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7627 %
Double Excitation Contribution (+/-): 0.0580 % / 0.1794 %
||T1||/||T2|| : 20.5018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.457267 |
| 3 3 | 1 1 | 13 | | -0.457267 |
| 6 6 | 1 1 | 21 | | 0.538134 |
| 7 7 | 1 1 | 23 | | -0.538134 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.009852 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.010481 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.010481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.199763
Printed all double excitations greater than 0.009744
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.791
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2700078173 7.3472864553
2 1.3576475063 36.9434679144
3 1.6618644151 45.2216311034
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.800957222893857
@@ 2 2 -197.713317533903762
@@ 2 3 -197.409100625087945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9348 %
Double Excitation Contribution : 3.0652 %
||T1||/||T2|| : 5.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.978915 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038247 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.043109 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.041568 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.108995 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.036275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3816 %
Double Excitation Contribution : 4.6184 %
||T1||/||T2|| : 4.5445
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 | 14 | | 0.966864 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.047516 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.090778 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.043164 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.086491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5172 %
Double Excitation Contribution : 2.4828 %
||T1||/||T2|| : 6.2671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.985890 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 4 1 1 | 15 4 | 737 | -0.032049 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | 0.085407 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | -0.063353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031514
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126239398 5.7857917193
2 1.3287879761 36.1581601521
3 1.6373603387 44.5548412675
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.858341100315130
@@ 2 2 -197.742177064026947
@@ 2 3 -197.433604701423207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1167 %
Double Excitation Contribution (+/-): 0.2192 % / 0.6641 %
||T1||/||T2|| : 10.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.988762 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.020471 |
| 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.019178 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.026270 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.020411 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.046790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5169 %
Double Excitation Contribution (+/-): 0.4856 % / 0.9976 %
||T1||/||T2|| : 8.1501
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 | 14 | | 0.969276 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.044006 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.042187 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.038900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1551 %
Double Excitation Contribution (+/-): 0.2398 % / 0.6051 %
||T1||/||T2|| : 10.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.967308 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.022593 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.019442 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.035398 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.027649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018384
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.816
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2700078173 7.3472864553
2 1.3576475063 36.9434679144
3 1.6618644151 45.2216311034
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.800957222893857
@@ 3 2 -197.713317533903762
@@ 3 3 -197.409100625087916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9348 %
Double Excitation Contribution : 3.0652 %
||T1||/||T2|| : 5.6236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.978915 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038247 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.041568 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.108995 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.036275 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.043109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3816 %
Double Excitation Contribution : 4.6184 %
||T1||/||T2|| : 4.5445
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 | 15 | | 0.966864 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.047516 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.043164 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.090778 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.086491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5172 %
Double Excitation Contribution : 2.4828 %
||T1||/||T2|| : 6.2671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.985890 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | 0.085407 |
| 1 5 7 1 | 3 4 1 1 | 17 4 | 739 | -0.032049 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | -0.063353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031514
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126239398 5.7857917193
2 1.3287879761 36.1581601521
3 1.6373603387 44.5548412675
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.858341100315130
@@ 3 2 -197.742177064026947
@@ 3 3 -197.433604701423207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1167 %
Double Excitation Contribution (+/-): 0.2192 % / 0.6641 %
||T1||/||T2|| : 10.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.988762 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.020471 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.019178 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020411 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.046790 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.026270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5169 %
Double Excitation Contribution (+/-): 0.4856 % / 0.9976 %
||T1||/||T2|| : 8.1501
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 | 15 | | 0.969276 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.044006 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.042187 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.038900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1551 %
Double Excitation Contribution (+/-): 0.2398 % / 0.6051 %
||T1||/||T2|| : 10.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.967308 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.022593 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.019442 |
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.035398 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.027649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018384
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.271
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5421590093 41.9642813136
2 1.5566793969 42.3594011605
3 1.5970759635 43.4586476560
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.528806030906111
@@ 4 2 -197.514285643270625
@@ 4 3 -197.473889076634691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0293 %
Double Excitation Contribution : 0.9707 %
||T1||/||T2|| : 10.1003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.394609 |
| 3 2 | 1 1 | 3 | | 0.394609 |
| 6 7 | 1 1 | 10 | | -0.582598 |
| 7 6 | 1 1 | 8 | | 0.582598 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.031294 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.031294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4202 %
Double Excitation Contribution : 2.5798 %
||T1||/||T2|| : 6.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.319331 |
| 3 2 | 1 1 | 3 | | 0.319331 |
| 6 7 | 1 1 | 10 | | 0.620571 |
| 7 6 | 1 1 | 8 | | 0.620571 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.108835 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.041536 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.041536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3844 %
Double Excitation Contribution : 7.6156 %
||T1||/||T2|| : 3.4830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.615493 |
| 3 2 | 1 1 | 3 | | -0.615493 |
| 6 7 | 1 1 | 10 | | 0.288208 |
| 7 6 | 1 1 | 8 | | 0.288208 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.067538 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.081164 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.081164 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.115544 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.115544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.192234
Printed all double excitations greater than 0.055193
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4820086345 40.3275063550
2 1.5416896292 41.9515088333
3 1.5940423621 43.3760991627
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.588956405691164
@@ 4 2 -197.529275410937402
@@ 4 3 -197.476922678036829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7627 %
Double Excitation Contribution (+/-): 0.0579 % / 0.1793 %
||T1||/||T2|| : 20.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.457259 |
| 3 2 | 1 1 | 3 | | 0.457259 |
| 6 7 | 1 1 | 10 | | 0.538141 |
| 7 6 | 1 1 | 8 | | 0.538141 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010477 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.199763
Printed all double excitations greater than 0.009742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4123 %
Double Excitation Contribution (+/-): 0.0970 % / 0.4908 %
||T1||/||T2|| : 13.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.390715 |
| 3 2 | 1 1 | 3 | | 0.390715 |
| 6 7 | 1 1 | 10 | | -0.586847 |
| 7 6 | 1 1 | 8 | | 0.586847 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.047217 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.016017 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.016017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6248 %
Double Excitation Contribution (+/-): 1.3869 % / 1.9883 %
||T1||/||T2|| : 5.3505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.532650 |
| 3 2 | 1 1 | 3 | | -0.532650 |
| 6 7 | 1 1 | 10 | | 0.446464 |
| 7 6 | 1 1 | 8 | | 0.446464 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.055932 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.055932 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.043227 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.045844 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.043227 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.045844 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.059915 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.059915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036743
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.714
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7035591058 19.1448171436
2 1.3910508079 37.8524179889
3 1.4111428963 38.3991515274
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.367405934314235
@@ 5 2 -197.679914232275223
@@ 5 3 -197.659822143820975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2688 %
Double Excitation Contribution : 2.7312 %
||T1||/||T2|| : 5.9678
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 | | 0.956595 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.100353 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.035167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7907 %
Double Excitation Contribution : 3.2093 %
||T1||/||T2|| : 5.4918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.693484 |
| 3 7 | 1 1 | 24 | | -0.693484 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.069975 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.069975 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.049906 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.049906 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045926 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.045926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0109 %
Double Excitation Contribution : 7.9891 %
||T1||/||T2|| : 3.3937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.372309 |
| 3 7 | 1 1 | 24 | | -0.372309 |
| 5 1 | 1 1 | 1 | | 0.787790 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.164255 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.103448 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.103448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191845
Printed all double excitations greater than 0.056530
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
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 0.4183686916 11.3843912074
2 1.2673184884 34.4854903030
3 1.3433300030 36.5538688334
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.652596348600838
@@ 5 2 -197.803646551803695
@@ 5 3 -197.727635037122099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5848 %
Double Excitation Contribution (+/-): 0.1122 % / 0.3030 %
||T1||/||T2|| : 15.4867
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 | | 0.988939 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.013952 |
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.013545 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2723 %
Double Excitation Contribution (+/-): 0.2533 % / 0.4744 %
||T1||/||T2|| : 11.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.600625 |
| 3 7 | 1 1 | 24 | | -0.600625 |
| 5 1 | 1 1 | 1 | | -0.420323 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.025881 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.025881 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.017119 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.021498 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.021498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9711 %
Double Excitation Contribution (+/-): 0.3981 % / 0.6308 %
||T1||/||T2|| : 9.8077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.693526 |
| 3 7 | 1 1 | 24 | | 0.693526 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.031691 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.031691 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.020934 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.020934 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.029674 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.029674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020287
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.146
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4643020087 12.6343003493
2 1.5197382116 41.3541803732
3 1.5783769269 42.9498209856
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.606663031419714
@@ 6 2 -197.551226828602495
@@ 6 3 -197.492588113274991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6693 %
Double Excitation Contribution : 4.3307 %
||T1||/||T2|| : 4.7001
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 | 5 | | 0.972872 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.048088 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.143700 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.042593 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056845 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5135 %
Double Excitation Contribution : 2.4865 %
||T1||/||T2|| : 6.2623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.759485 |
| 5 2 | 2 1 | 6 | | -0.608725 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.075676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9728 %
Double Excitation Contribution : 9.0272 %
||T1||/||T2|| : 3.1745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.595002 |
| 5 2 | 2 1 | 6 | | -0.740228 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.175655 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.138808 |
| 6 5 2 6 | 1 5 1 1 | 13 17 | 413 | 0.063383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190759
Printed all double excitations greater than 0.060091
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199455626 11.4273000518
2 1.4636997453 39.8292961385
3 1.5747488128 42.8510949798
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.651019477537375
@@ 6 2 -197.607265294816784
@@ 6 3 -197.496216227339119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9299 %
Double Excitation Contribution (+/-): 0.2251 % / 0.8451 %
||T1||/||T2|| : 9.6150
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 | 5 | | 0.988049 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.058645 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028139 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024042 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3555 %
Double Excitation Contribution (+/-): 0.1631 % / 0.4814 %
||T1||/||T2|| : 12.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.797691 |
| 5 2 | 2 1 | 6 | | -0.575845 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.023221 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.018164 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5372 %
Double Excitation Contribution (+/-): 1.2764 % / 2.1864 %
||T1||/||T2|| : 5.2800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.562018 |
| 1 6 | 2 1 | 15 | | 0.215424 |
| 5 2 | 2 1 | 6 | | 0.771627 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.076628 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.083088 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.068340 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.051441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.037217
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.147
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4643020087 12.6343003493
2 1.5197382116 41.3541803732
3 1.5783769269 42.9498209856
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.606663031419714
@@ 7 2 -197.551226828602495
@@ 7 3 -197.492588113274991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6693 %
Double Excitation Contribution : 4.3307 %
||T1||/||T2|| : 4.7001
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 | 6 | | 0.972872 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.048088 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.143700 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.042593 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056845 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5135 %
Double Excitation Contribution : 2.4865 %
||T1||/||T2|| : 6.2623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.759485 |
| 5 3 | 2 1 | 7 | | -0.608725 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.075676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9728 %
Double Excitation Contribution : 9.0272 %
||T1||/||T2|| : 3.1745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.595002 |
| 5 3 | 2 1 | 7 | | -0.740228 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.138808 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.175655 |
| 5 5 1 7 | 2 6 1 1 | 2 19 | 452 | 0.063383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190759
Printed all double excitations greater than 0.060091
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199455626 11.4273000518
2 1.4636997453 39.8292961385
3 1.5747488128 42.8510949798
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.651019477537375
@@ 7 2 -197.607265294816784
@@ 7 3 -197.496216227339119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9299 %
Double Excitation Contribution (+/-): 0.2251 % / 0.8451 %
||T1||/||T2|| : 9.6150
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 | 6 | | 0.988049 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.058645 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028139 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022257 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3555 %
Double Excitation Contribution (+/-): 0.1631 % / 0.4814 %
||T1||/||T2|| : 12.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.797691 |
| 5 3 | 2 1 | 7 | | -0.575845 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.023221 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.018164 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5372 %
Double Excitation Contribution (+/-): 1.2764 % / 2.1864 %
||T1||/||T2|| : 5.2800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.562018 |
| 1 7 | 2 1 | 16 | | 0.215424 |
| 5 3 | 2 1 | 7 | | 0.771627 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.068340 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.076628 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.083088 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.051441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.037217
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.755
Start vector guessed from diagonal
... selected element no.376
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3835114610 37.6472619243
2 1.3910520391 37.8524514911
3 1.7570252207 47.8110883464
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.687453579153839
@@ 8 2 -197.679913001093837
@@ 8 3 -197.313939819484375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution : 3.0089 %
||T1||/||T2|| : 5.6775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.692979 |
| 3 6 | 1 1 | 8 | | 0.693068 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.048177 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.068595 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.068583 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.048184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7909 %
Double Excitation Contribution : 3.2091 %
||T1||/||T2|| : 5.4920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.693542 |
| 3 6 | 1 1 | 8 | | 0.693428 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.049907 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.069965 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.069970 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.049902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0254 %
Double Excitation Contribution : 5.9746 %
||T1||/||T2|| : 3.9671
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 | 5 | | -0.685279 |
| 7 2 | 1 1 | 3 | | 0.684899 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.098564 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.071000 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.071041 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.098508 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.057507 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.057538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.193933
Printed all double excitations greater than 0.048886
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3433254076 36.5537437866
2 1.3839402907 37.6589309737
3 1.7338320281 47.1799694718
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.727639632509067
@@ 8 2 -197.687024749465763
@@ 8 3 -197.337133012072087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9709 %
Double Excitation Contribution (+/-): 0.3982 % / 0.6309 %
||T1||/||T2|| : 9.8067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.693521 |
| 3 6 | 1 1 | 8 | | 0.693531 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.020936 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.031698 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.031699 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.020936 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.029679 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.029680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7251 %
Double Excitation Contribution (+/-): 0.4919 % / 0.7830 %
||T1||/||T2|| : 8.8000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.699216 |
| 3 6 | 1 1 | 8 | | 0.699205 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.023141 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.024323 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.034620 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.034620 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.023141 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.024323 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.032468 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.032467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3621 %
Double Excitation Contribution (+/-): 1.0101 % / 1.6278 %
||T1||/||T2|| : 6.0752
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 | 5 | | 0.693115 |
| 7 2 | 1 1 | 3 | | 0.693159 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.047363 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.051599 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.038764 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.038766 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.047367 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.051603 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.037210 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.037211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032483
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0709650401589101
Iter. 1: Coupled cluster CCSD energy : -199.0683174299130087
Iter. 2: Coupled cluster CCSD energy : -199.0746916649052025
Iter. 3: Coupled cluster CCSD energy : -199.0752392870476513
Iter. 4: Coupled cluster CCSD energy : -199.0753530193685776
Iter. 5: Coupled cluster CCSD energy : -199.0753524362559119
Iter. 6: Coupled cluster CCSD energy : -199.0753328411823304
Iter. 7: Coupled cluster CCSD energy : -199.0753337063175366
Iter. 8: Coupled cluster CCSD energy : -199.0753332005011202
Iter. 9: Coupled cluster CCSD energy : -199.0753332109820803
Iter. 10: Coupled cluster CCSD energy : -199.0753331874914807
Iter. 11: Coupled cluster CCSD energy : -199.0753331914081627
CCSD energy converged to within 0.10D-07 is -199.075333191408
Final 2-norm of the CC vector function: 2.96685669D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6845117265
Total RSTAR energy: -199.0709650402
Total CCSD energy: -199.0753331914
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6634263830 18.0527502018
2 0.6731425616 18.3171408707
3 1.0335904773 28.1254275937
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.411906808446844
@@ 1 2 -198.402190629846785
@@ 1 3 -198.041742714102668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1528 %
Double Excitation Contribution : 99.8472 %
||T1||/||T2|| : 0.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.007853 |
| 3 3 | 1 1 | 13 | | -0.007853 |
| 6 6 | 1 1 | 21 | | -0.024676 |
| 6 6 | 2 1 | 22 | | -0.009083 |
| 7 7 | 1 1 | 23 | | 0.024676 |
| 7 7 | 2 1 | 24 | | 0.009083 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.636754 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.636754 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.274753 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.274753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.007819
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2957 %
Double Excitation Contribution : 98.7043 %
||T1||/||T2|| : 0.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.105868 |
| 6 6 | 1 1 | 21 | | 0.024927 |
| 7 7 | 1 1 | 23 | | 0.024927 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.625954 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.625954 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.286155 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.286155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.022766
Printed all double excitations greater than 0.198700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9004 %
Double Excitation Contribution : 19.0996 %
||T1||/||T2|| : 2.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.892644 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.100771 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.340333 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.129919 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.129919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.179889
Printed all double excitations greater than 0.087406
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9823583464 26.7313303945
2 1.3899514989 37.8225042701
3 1.4737364124 40.1024077434
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.092974845055238
@@ 1 2 -197.685381692495753
@@ 1 3 -197.601596778958964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7189 %
Double Excitation Contribution (+/-): 0.1659 % / 1.1152 %
||T1||/||T2|| : 8.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.982337 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.052028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6423 %
Double Excitation Contribution (+/-): 0.0781 % / 0.2796 %
||T1||/||T2|| : 16.6894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.475754 |
| 3 3 | 1 1 | 13 | | -0.475754 |
| 6 6 | 1 1 | 21 | | -0.500094 |
| 7 7 | 1 1 | 23 | | -0.500094 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.015441 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.015441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199642
Printed all double excitations greater than 0.011962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5840 %
Double Excitation Contribution (+/-): 0.0517 % / 0.3643 %
||T1||/||T2|| : 15.4727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.472171 |
| 3 3 | 1 1 | 13 | | -0.472171 |
| 6 6 | 1 1 | 21 | | 0.524257 |
| 7 7 | 1 1 | 23 | | -0.524257 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.016595 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.016595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012899
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2668593234 7.2616115779
2 1.1865721396 32.2882703847
3 1.3551400865 36.8752375525
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.808473868050015
@@ 2 2 -197.888761051765385
@@ 2 3 -197.720193104891422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4903 %
Double Excitation Contribution : 4.5097 %
||T1||/||T2|| : 4.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.971463 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.050468 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.155830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0511 %
Double Excitation Contribution : 95.9489 %
||T1||/||T2|| : 0.2055
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 | 6 | | 0.063756 |
| 5 6 | 1 1 | 13 | | 0.133908 |
| 5 6 | 2 1 | 14 | | 0.121824 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.308392 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.911311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.040255
Printed all double excitations greater than 0.195907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2791 %
Double Excitation Contribution : 7.7209 %
||T1||/||T2|| : 3.4571
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 | 14 | | 0.947393 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059052 |
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.058085 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.099375 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.064589 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.087962 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.090120 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.106235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192124
Printed all double excitations greater than 0.055573
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097442086 5.7074302453
2 1.1426803595 31.0939142909
3 1.3236191001 36.0175078801
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.865588982835845
@@ 2 2 -197.932652831933012
@@ 2 3 -197.751714091323151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9202 %
Double Excitation Contribution (+/-): 0.1556 % / 0.9242 %
||T1||/||T2|| : 9.5715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.987430 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029945 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.061708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6489 %
Double Excitation Contribution (+/-): 1.6290 % / 88.7221 %
||T1||/||T2|| : 0.3268
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 | 6 | | -0.133614 |
| 5 6 | 1 1 | 13 | | -0.173811 |
| 5 6 | 2 1 | 14 | | -0.188595 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.257377 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.887074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.062125
Printed all double excitations greater than 0.190106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8684 %
Double Excitation Contribution (+/-): 0.3677 % / 1.7639 %
||T1||/||T2|| : 6.7759
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 | 14 | | 0.960494 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.035946 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.033608 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | -0.032436 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.038789 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.035806 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.039331 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.043008 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.048085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197857
Printed all double excitations greater than 0.029200
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2668593234 7.2616115779
2 1.1865721396 32.2882703847
3 1.3551400865 36.8752375525
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.808473868050015
@@ 3 2 -197.888761051765385
@@ 3 3 -197.720193104891422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4903 %
Double Excitation Contribution : 4.5097 %
||T1||/||T2|| : 4.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.971463 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.050468 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.155830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195438
Printed all double excitations greater than 0.042472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0511 %
Double Excitation Contribution : 95.9489 %
||T1||/||T2|| : 0.2055
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 | 7 | | 0.063756 |
| 5 7 | 1 1 | 14 | | 0.133908 |
| 5 7 | 2 1 | 15 | | 0.121824 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.308392 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.911311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.040255
Printed all double excitations greater than 0.195907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2791 %
Double Excitation Contribution : 7.7209 %
||T1||/||T2|| : 3.4571
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 | 15 | | 0.947393 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.064589 |
| 1 5 3 5 | 4 5 1 1 | 9 19 | 351 | -0.059052 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.099375 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.058085 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.090120 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.087962 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.106235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192124
Printed all double excitations greater than 0.055573
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097442086 5.7074302453
2 1.1426803595 31.0939142909
3 1.3236191001 36.0175078801
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.865588982835845
@@ 3 2 -197.932652831933041
@@ 3 3 -197.751714091323151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9202 %
Double Excitation Contribution (+/-): 0.1556 % / 0.9242 %
||T1||/||T2|| : 9.5715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.987430 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.061708 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6489 %
Double Excitation Contribution (+/-): 1.6290 % / 88.7221 %
||T1||/||T2|| : 0.3268
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 | 7 | | -0.133614 |
| 5 7 | 1 1 | 14 | | -0.173811 |
| 5 7 | 2 1 | 15 | | -0.188595 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.257377 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.887074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.062125
Printed all double excitations greater than 0.190106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8684 %
Double Excitation Contribution (+/-): 0.3677 % / 1.7639 %
||T1||/||T2|| : 6.7759
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 | 15 | | 0.960494 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | -0.032436 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.038789 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.033608 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.035946 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.039331 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.043008 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.035806 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.048085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197857
Printed all double excitations greater than 0.029200
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6634256797 18.0527310653
2 1.2675927962 34.4929545980
3 1.5353526960 41.7790721088
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.411907511700747
@@ 4 2 -197.807740395252949
@@ 4 3 -197.539980495402915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0778 %
Double Excitation Contribution : 99.9222 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.005600 |
| 3 2 | 1 1 | 3 | | 0.005600 |
| 6 7 | 1 1 | 10 | | -0.017608 |
| 6 7 | 2 1 | 11 | | -0.006484 |
| 7 6 | 1 1 | 8 | | -0.017608 |
| 7 6 | 2 1 | 9 | | -0.006484 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.908797 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.392138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.005579
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7856 %
Double Excitation Contribution : 99.2144 %
||T1||/||T2|| : 0.0890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.052261 |
| 3 2 | 1 1 | 3 | | -0.052261 |
| 6 7 | 1 1 | 10 | | -0.033327 |
| 7 6 | 1 1 | 8 | | -0.033327 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.376520 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.896987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.017727
Printed all double excitations greater than 0.199213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6906 %
Double Excitation Contribution : 1.3094 %
||T1||/||T2|| : 8.6816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.438566 |
| 3 2 | 1 1 | 3 | | 0.438566 |
| 6 7 | 1 1 | 10 | | -0.548729 |
| 7 6 | 1 1 | 8 | | 0.548729 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.026499 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.026499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022886
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6439864846 17.5237636597
2 1.1926939679 32.4548538048
3 1.4737367997 40.1024182814
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.431346706761929
@@ 4 2 -197.882639223532124
@@ 4 3 -197.601596391692141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3103 %
Double Excitation Contribution (+/-): 0.0638 % / 99.6259 %
||T1||/||T2|| : 0.0558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.035937 |
| 6 7 | 2 1 | 11 | | 0.013320 |
| 7 6 | 1 1 | 8 | | -0.035937 |
| 7 6 | 2 1 | 9 | | -0.013320 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.927294 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.340228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.011142
Printed all double excitations greater than 0.199689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2389 %
Double Excitation Contribution (+/-): 0.0828 % / 97.6783 %
||T1||/||T2|| : 0.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.089943 |
| 3 2 | 1 1 | 3 | | -0.089943 |
| 6 7 | 1 1 | 10 | | 0.052686 |
| 7 6 | 1 1 | 8 | | -0.052686 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.322455 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.910439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.029926
Printed all double excitations greater than 0.197748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5841 %
Double Excitation Contribution (+/-): 0.0517 % / 0.3642 %
||T1||/||T2|| : 15.4736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.472159 |
| 3 2 | 1 1 | 3 | | 0.472159 |
| 6 7 | 1 1 | 10 | | 0.524268 |
| 7 6 | 1 1 | 8 | | 0.524268 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.016606 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.016606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012898
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7004170031 19.0593161786
2 1.1808982469 32.1338759103
3 1.1908996624 32.4060282697
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.374916188307651
@@ 5 2 -197.894434944470277
@@ 5 3 -197.884433528985909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8177 %
Double Excitation Contribution : 4.1823 %
||T1||/||T2|| : 4.7865
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 | | 0.947756 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.045239 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.137915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195773
Printed all double excitations greater than 0.040901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0498 %
Double Excitation Contribution : 98.9502 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.066651 |
| 3 7 | 1 1 | 24 | | 0.066651 |
| 6 2 | 1 1 | 13 | | -0.026967 |
| 7 3 | 1 1 | 15 | | 0.026967 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.685593 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.685593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.020492
Printed all double excitations greater than 0.198947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8583 %
Double Excitation Contribution : 85.1417 %
||T1||/||T2|| : 0.4177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.083912 |
| 3 7 | 1 1 | 24 | | 0.083912 |
| 5 1 | 1 1 | 1 | | -0.361795 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.623305 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.623305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.077093
Printed all double excitations greater than 0.184544
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4106043988 11.1731140543
2 0.7440067222 20.2454527722
3 0.7469143020 20.3245720426
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.664728792598595
@@ 5 2 -198.331326469222716
@@ 5 3 -198.328418889446908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5099 %
Double Excitation Contribution (+/-): 0.1012 % / 0.3889 %
||T1||/||T2|| : 14.2490
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 | | 0.988175 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016204 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3755 %
Double Excitation Contribution (+/-): 0.0632 % / 99.5613 %
||T1||/||T2|| : 0.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.034986 |
| 3 7 | 1 1 | 24 | | -0.034986 |
| 6 2 | 1 1 | 13 | | -0.021008 |
| 7 3 | 1 1 | 15 | | 0.021008 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699965 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.012255
Printed all double excitations greater than 0.199624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6882 %
Double Excitation Contribution (+/-): 0.0621 % / 99.2498 %
||T1||/||T2|| : 0.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.037170 |
| 3 7 | 1 1 | 24 | | 0.037170 |
| 5 1 | 1 1 | 1 | | 0.039649 |
| 5 1 | 1 2 | 7 | | 0.036183 |
| 6 2 | 1 1 | 13 | | -0.019650 |
| 7 3 | 1 1 | 15 | | -0.019650 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.698729 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.016591
Printed all double excitations greater than 0.199311
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4464185227 12.1476659394
2 1.0299477577 28.0263041518
3 1.5112214508 41.1224275235
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.628914668717954
@@ 6 2 -198.045385433676984
@@ 6 3 -197.564111740627055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4389 %
Double Excitation Contribution : 9.5611 %
||T1||/||T2|| : 3.0756
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 | 5 | | 0.945730 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.072886 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.262007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1844 %
Double Excitation Contribution : 91.8156 %
||T1||/||T2|| : 0.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.072683 |
| 5 2 | 1 1 | 5 | | 0.265527 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.923587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.057217
Printed all double excitations greater than 0.191641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0070 %
Double Excitation Contribution : 4.9930 %
||T1||/||T2|| : 4.3621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.774834 |
| 5 2 | 2 1 | 6 | | -0.561182 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.067789 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.051865 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.099683 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055367 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | -0.051752 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.052623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044690
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4122665856 11.2183444577
2 0.9577182685 26.0608397692
3 1.4521452876 39.5148833496
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.663066605808183
@@ 6 2 -198.117614922903499
@@ 6 3 -197.623187903807150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.1375 % / 1.5933 %
||T1||/||T2|| : 7.5349
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 | 5 | | 0.984487 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.100994 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6406 %
Double Excitation Contribution (+/-): 1.3773 % / 81.9821 %
||T1||/||T2|| : 0.4468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.150820 |
| 5 2 | 1 1 | 5 | | 0.357460 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.875311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.081586
Printed all double excitations greater than 0.182603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8066 %
Double Excitation Contribution (+/-): 0.1391 % / 1.0543 %
||T1||/||T2|| : 9.0991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.784055 |
| 5 2 | 2 1 | 6 | | -0.588550 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.022212 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.050927 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022190 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.032083 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.022667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021849
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4464185227 12.1476659394
2 1.0299477577 28.0263041518
3 1.5112214508 41.1224275235
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.628914668717954
@@ 7 2 -198.045385433676984
@@ 7 3 -197.564111740627055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4389 %
Double Excitation Contribution : 9.5611 %
||T1||/||T2|| : 3.0756
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 | 6 | | 0.945730 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.072886 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.262007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1844 %
Double Excitation Contribution : 91.8156 %
||T1||/||T2|| : 0.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.072683 |
| 5 3 | 1 1 | 6 | | 0.265527 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.923587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.057217
Printed all double excitations greater than 0.191641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0070 %
Double Excitation Contribution : 4.9930 %
||T1||/||T2|| : 4.3621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.774834 |
| 5 3 | 2 1 | 7 | | -0.561182 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.067789 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.051865 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.099683 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055367 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | -0.051752 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.052623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044690
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4122665856 11.2183444577
2 0.9577182685 26.0608397692
3 1.4521452876 39.5148833496
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.663066605808183
@@ 7 2 -198.117614922903499
@@ 7 3 -197.623187903807150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.1375 % / 1.5933 %
||T1||/||T2|| : 7.5349
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 | 6 | | 0.984487 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.100994 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6406 %
Double Excitation Contribution (+/-): 1.3773 % / 81.9821 %
||T1||/||T2|| : 0.4468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.150820 |
| 5 3 | 1 1 | 6 | | 0.357460 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.875311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.081586
Printed all double excitations greater than 0.182603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8066 %
Double Excitation Contribution (+/-): 0.1391 % / 1.0543 %
||T1||/||T2|| : 9.0991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.784055 |
| 5 3 | 2 1 | 7 | | -0.588550 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.022212 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.050927 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022190 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.032083 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.022667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021849
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 1.39153585D+00 3.53567310D-02 *** CCRED WARNING **** COMPLEX VALUE.
2 1.39153585D+00-3.53567310D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 1.39153585
2 1.39153585
3 1.39708870
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.03535673
2 -0.03535673
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7400962821 20.1390442840
2 1.1808982469 32.1338759096
3 1.3886710353 37.7876610838
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.335236909328785
@@ 8 2 -197.894434944495998
@@ 8 3 -197.686662156072344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0927 %
Double Excitation Contribution : 99.9073 %
||T1||/||T2|| : 0.0305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.017271 |
| 3 6 | 1 1 | 8 | | 0.017271 |
| 6 3 | 1 1 | 5 | | 0.010673 |
| 7 2 | 1 1 | 3 | | -0.010673 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.701174 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.701174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.006088
Printed all double excitations greater than 0.199907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0498 %
Double Excitation Contribution : 98.9502 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.066651 |
| 3 6 | 1 1 | 8 | | -0.066651 |
| 6 3 | 1 1 | 5 | | -0.026967 |
| 7 2 | 1 1 | 3 | | -0.026967 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.685593 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.685593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.020492
Printed all double excitations greater than 0.198947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0901 %
Double Excitation Contribution : 2.9099 %
||T1||/||T2|| : 5.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.689881 |
| 3 6 | 1 1 | 8 | | 0.689881 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.041463 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.067047 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.067047 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.041463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7440069204 20.2454581663
2 1.0920345377 29.7157713746
3 1.3458298069 36.6218919556
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.331326270993998
@@ 8 2 -197.983298653754417
@@ 8 3 -197.729503384550043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3756 %
Double Excitation Contribution (+/-): 0.0632 % / 99.5613 %
||T1||/||T2|| : 0.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.034989 |
| 3 6 | 1 1 | 8 | | 0.034989 |
| 6 3 | 1 1 | 5 | | -0.021010 |
| 7 2 | 1 1 | 3 | | -0.021010 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699964 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.012256
Printed all double excitations greater than 0.199624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5001 %
Double Excitation Contribution (+/-): 0.0873 % / 97.4126 %
||T1||/||T2|| : 0.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.099866 |
| 3 6 | 1 1 | 8 | | -0.099866 |
| 6 3 | 1 1 | 5 | | 0.047130 |
| 7 2 | 1 1 | 3 | | -0.047130 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.680335 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.680335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.031623
Printed all double excitations greater than 0.197484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0942 %
Double Excitation Contribution (+/-): 0.2580 % / 0.6478 %
||T1||/||T2|| : 10.4593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.689015 |
| 3 6 | 1 1 | 8 | | 0.689015 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.031752 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.031752 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.025048 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.025048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019035
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0753331914081627
Iter. 1: Coupled cluster CC3 energy : -199.0820119594797575
Iter. 2: Coupled cluster CC3 energy : -199.0817258887827563
Iter. 3: Coupled cluster CC3 energy : -199.0820972728860738
Iter. 4: Coupled cluster CC3 energy : -199.0821262888538570
Iter. 5: Coupled cluster CC3 energy : -199.0821111918266979
Iter. 6: Coupled cluster CC3 energy : -199.0821129781836589
Iter. 7: Coupled cluster CC3 energy : -199.0821129897783237
Iter. 8: Coupled cluster CC3 energy : -199.0821130381382318
Iter. 9: Coupled cluster CC3 energy : -199.0821130101967356
Iter. 10: Coupled cluster CC3 energy : -199.0821129852942022
Iter. 11: Coupled cluster CC3 energy : -199.0821129879007287
CC3 energy converged to within 0.10D-07 is -199.082112987901
Final 2-norm of the CC vector function: 9.92903069D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6845117265
Total RSTAR energy: -199.0753331914
Total CC3 energy: -199.0821129879
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.033590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5386044849 14.6561735753
2 0.5556634089 15.1203705097
3 0.9873535632 26.8672571601
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.543508503018813
@@ 1 2 -198.526449579048375
@@ 1 3 -198.094759424671196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1139 %
Double Excitation Contribution : 99.8861 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.021053 |
| 6 6 | 2 1 | 22 | | -0.008963 |
| 7 7 | 1 1 | 23 | | 0.021053 |
| 7 7 | 2 1 | 24 | | 0.008963 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.654296 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.654296 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.231516 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.231516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.006749
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8645 %
Double Excitation Contribution : 99.1355 %
||T1||/||T2|| : 0.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.085667 |
| 6 6 | 1 1 | 21 | | 0.021171 |
| 7 7 | 1 1 | 23 | | 0.021171 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639475 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639475 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258026 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.258026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.018596
Printed all double excitations greater than 0.199134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2724 %
Double Excitation Contribution : 35.7276 %
||T1||/||T2|| : 1.3413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.794436 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.437688 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.241503 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.241503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.160340
Printed all double excitations greater than 0.119545
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= 0.987354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539796 14.688606
2 0.556745 15.149804
3 0.988005 26.884996
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= 0.988005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539780 14.688164
2 0.556730 15.149403
3 0.988000 26.884851
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.094112879861171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1143 %
Double Excitation Contribution : 99.8857 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.021101 |
| 6 6 | 2 1 | 22 | | -0.008960 |
| 7 7 | 1 1 | 23 | | 0.021101 |
| 7 7 | 2 1 | 24 | | 0.008960 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.654012 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.654012 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.232273 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.232273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.006762
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8659 %
Double Excitation Contribution : 99.1341 %
||T1||/||T2|| : 0.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.085728 |
| 6 6 | 1 1 | 21 | | 0.021204 |
| 7 7 | 1 1 | 23 | | 0.021204 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639249 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639249 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258579 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.258579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.018611
Printed all double excitations greater than 0.199132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5255 %
Double Excitation Contribution : 35.4745 %
||T1||/||T2|| : 1.3487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.796015 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.437166 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.239476 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.239476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.160655
Printed all double excitations greater than 0.119121
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= 0.556730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549773 14.960075
2 0.565862 15.397875
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= 0.565862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549577 14.954759
2 0.565683 15.393026
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= 0.565683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549581 14.954860
2 0.565687 15.393119
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 -198.516426267847322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1171 %
Double Excitation Contribution : 99.8829 %
||T1||/||T2|| : 0.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.021382 |
| 6 6 | 2 1 | 22 | | -0.008945 |
| 7 7 | 1 1 | 23 | | 0.021382 |
| 7 7 | 2 1 | 24 | | 0.008945 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.651766 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.651766 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.238228 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.238228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.006845
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8785 %
Double Excitation Contribution : 99.1215 %
||T1||/||T2|| : 0.0941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.086298 |
| 6 6 | 1 1 | 21 | | 0.021478 |
| 7 7 | 1 1 | 23 | | 0.021478 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.637456 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.637456 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.262886 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.262886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.018746
Printed all double excitations greater than 0.199120
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549923 14.964176
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549916 14.963984
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.532196691161715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1172 %
Double Excitation Contribution : 99.8828 %
||T1||/||T2|| : 0.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.021394 |
| 6 6 | 2 1 | 22 | | -0.008945 |
| 7 7 | 1 1 | 23 | | 0.021394 |
| 7 7 | 2 1 | 24 | | 0.008945 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.651714 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.651714 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.238354 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.238354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.006848
Printed all double excitations greater than 0.199883
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.473736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9813172870 26.7030017283
2 1.3867815802 37.7362463942
3 1.4696610338 39.9915110481
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.100795700905422
@@ 1 2 -197.695331407698120
@@ 1 3 -197.612451954138947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.1768 % / 1.2713 %
||T1||/||T2|| : 8.2498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.981385 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5707 %
Double Excitation Contribution (+/-): 0.0828 % / 0.3465 %
||T1||/||T2|| : 15.2297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.478150 |
| 3 3 | 1 1 | 13 | | -0.478150 |
| 6 6 | 1 1 | 21 | | -0.497841 |
| 7 7 | 1 1 | 23 | | -0.497841 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019197 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019197 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.013190 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.013190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5128 %
Double Excitation Contribution (+/-): 0.0570 % / 0.4302 %
||T1||/||T2|| : 14.2916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.476536 |
| 3 3 | 1 1 | 13 | | -0.476536 |
| 6 6 | 1 1 | 21 | | 0.519950 |
| 7 7 | 1 1 | 23 | | -0.519950 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.021106 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013960
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= 1.469661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981317 26.703002
2 1.386785 37.736328
3 1.469665 39.991612
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.612448255823807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.1768 % / 1.2713 %
||T1||/||T2|| : 8.2498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.981385 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5707 %
Double Excitation Contribution (+/-): 0.0828 % / 0.3465 %
||T1||/||T2|| : 15.2297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.478150 |
| 3 3 | 1 1 | 13 | | -0.478150 |
| 6 6 | 1 1 | 21 | | -0.497841 |
| 7 7 | 1 1 | 23 | | -0.497841 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019197 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019197 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.013190 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.013190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5128 %
Double Excitation Contribution (+/-): 0.0570 % / 0.4302 %
||T1||/||T2|| : 14.2916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.476536 |
| 3 3 | 1 1 | 13 | | -0.476536 |
| 6 6 | 1 1 | 21 | | 0.519950 |
| 7 7 | 1 1 | 23 | | -0.519950 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.021106 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013960
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= 1.386785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981400 26.705262
2 1.386854 37.738220
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.695258879235922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5550 %
Double Excitation Contribution (+/-): 0.1765 % / 1.2685 %
||T1||/||T2|| : 8.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.981401 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5713 %
Double Excitation Contribution (+/-): 0.0827 % / 0.3460 %
||T1||/||T2|| : 15.2405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.478150 |
| 3 3 | 1 1 | 13 | | -0.478150 |
| 6 6 | 1 1 | 21 | | -0.497838 |
| 7 7 | 1 1 | 23 | | -0.497838 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019170 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019170 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.013178 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.013178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.013095
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981757 26.714954
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981757 26.714954
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 -198.100356465825058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5681 %
Double Excitation Contribution (+/-): 0.1757 % / 1.2562 %
||T1||/||T2|| : 8.2969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.981475 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.355140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2646921681 7.2026402848
2 1.0641698202 28.9575338434
3 1.3493150756 36.7167309433
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.817420819753266
@@ 2 2 -198.017943167652163
@@ 2 3 -197.732797912268154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4854 %
Double Excitation Contribution : 5.5146 %
||T1||/||T2|| : 4.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.966165 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052111 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.181174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0429 %
Double Excitation Contribution : 96.9571 %
||T1||/||T2|| : 0.1772
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 | 6 | | 0.055077 |
| 5 6 | 1 1 | 13 | | 0.151399 |
| 5 6 | 2 1 | 14 | | 0.047147 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.290703 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.924219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.034888
Printed all double excitations greater than 0.196934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4974 %
Double Excitation Contribution : 11.5026 %
||T1||/||T2|| : 2.7738
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 | 14 | | 0.926583 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.121774 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.075617 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.146756 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.069907 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.102886 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.122255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.188146
Printed all double excitations greater than 0.067831
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= 1.349315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264698 7.202795
2 1.064325 28.961753
3 1.349329 36.717109
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.732784032541275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4867 %
Double Excitation Contribution : 5.5133 %
||T1||/||T2|| : 4.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.966173 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052114 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.181140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194409
Printed all double excitations greater than 0.046961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0437 %
Double Excitation Contribution : 96.9563 %
||T1||/||T2|| : 0.1772
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 | 6 | | 0.055095 |
| 5 6 | 1 1 | 13 | | 0.151391 |
| 5 6 | 2 1 | 14 | | 0.047229 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.290744 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.924199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.034893
Printed all double excitations greater than 0.196933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5004 %
Double Excitation Contribution : 11.4996 %
||T1||/||T2|| : 2.7742
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 | 14 | | 0.926603 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.121762 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.075608 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.146712 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.069941 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.102864 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.122235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.188149
Printed all double excitations greater than 0.067822
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264987 7.210665
2 1.071424 29.154922
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.071424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264980 7.210486
2 1.071260 29.150454
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.071260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264981 7.210490
2 1.071263 29.150560
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.010849568439482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5524 %
Double Excitation Contribution : 5.4476 %
||T1||/||T2|| : 4.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.966524 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052066 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.179599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194476
Printed all double excitations greater than 0.046680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0769 %
Double Excitation Contribution : 96.9231 %
||T1||/||T2|| : 0.1782
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 | 6 | | 0.055447 |
| 5 6 | 1 1 | 13 | | 0.151022 |
| 5 6 | 2 1 | 14 | | 0.050660 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.293669 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.922934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.035082
Printed all double excitations greater than 0.196899
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265711 7.230362
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265710 7.230348
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 -198.816402563847902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6988 %
Double Excitation Contribution : 5.3012 %
||T1||/||T2|| : 4.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.967308 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.051937 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.176116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194627
Printed all double excitations greater than 0.046049
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.323619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2089109595 5.6847563850
2 1.0200122238 27.7559445208
3 1.3077104815 35.5846123480
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.873202028385862
@@ 2 2 -198.062100764096812
@@ 2 3 -197.774402506382472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7277 %
Double Excitation Contribution (+/-): 0.1629 % / 1.1095 %
||T1||/||T2|| : 8.8088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.986265 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031696 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5683 %
Double Excitation Contribution (+/-): 1.6049 % / 91.8269 %
||T1||/||T2|| : 0.2651
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 | 6 | | -0.114435 |
| 1 2 | 3 1 | 7 | | 0.058281 |
| 5 6 | 1 1 | 13 | | -0.202022 |
| 5 6 | 2 1 | 14 | | -0.060966 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.225025 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.915833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051257
Printed all double excitations greater than 0.193320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8008 %
Double Excitation Contribution (+/-): 0.4255 % / 18.7737 %
||T1||/||T2|| : 2.0515
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 | 14 | | 0.866485 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.392967 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.095730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.179779
Printed all double excitations greater than 0.087634
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= 1.307710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208919 5.684983
2 1.020439 27.767561
3 1.307965 35.591547
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= 1.307965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208919 5.684982
2 1.020432 27.767379
3 1.307964 35.591509
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.774149058577422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7283 %
Double Excitation Contribution (+/-): 0.1629 % / 1.1088 %
||T1||/||T2|| : 8.8112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.986269 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031693 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5746 %
Double Excitation Contribution (+/-): 1.6055 % / 91.8199 %
||T1||/||T2|| : 0.2653
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 | 6 | | -0.114493 |
| 1 2 | 3 1 | 7 | | 0.058285 |
| 5 6 | 1 1 | 13 | | -0.201995 |
| 5 6 | 2 1 | 14 | | -0.061366 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.225332 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.915705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051282
Printed all double excitations greater than 0.193314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2243 %
Double Excitation Contribution (+/-): 0.4248 % / 18.3509 %
||T1||/||T2|| : 2.0799
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 | 14 | | 0.868870 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.387973 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.094778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.180249
Printed all double excitations greater than 0.086662
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209150 5.691270
2 1.027625 27.963097
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209146 5.691155
2 1.027457 27.958521
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209146 5.691155
2 1.027461 27.958625
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.054652409560958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7416 %
Double Excitation Contribution (+/-): 0.1623 % / 1.0960 %
||T1||/||T2|| : 8.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.986354 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031567 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6888 %
Double Excitation Contribution (+/-): 1.6107 % / 91.7004 %
||T1||/||T2|| : 0.2677
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 | 6 | | -0.115469 |
| 1 2 | 3 1 | 7 | | 0.058415 |
| 5 6 | 1 1 | 13 | | -0.201443 |
| 5 6 | 2 1 | 14 | | -0.068219 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.230123 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.913628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.051726
Printed all double excitations greater than 0.193195
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209727 5.706954
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209727 5.706955
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 -198.872386252103524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.1613 % / 1.0677 %
||T1||/||T2|| : 8.9649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.986541 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031288 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.069840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.355140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2646921681 7.2026402848
2 1.0641698202 28.9575338434
3 1.3493150756 36.7167309433
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.817420819753266
@@ 3 2 -198.017943167652163
@@ 3 3 -197.732797912268154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4854 %
Double Excitation Contribution : 5.5146 %
||T1||/||T2|| : 4.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.966165 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052111 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.181174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0429 %
Double Excitation Contribution : 96.9571 %
||T1||/||T2|| : 0.1772
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 | 7 | | 0.055077 |
| 5 7 | 1 1 | 14 | | 0.151399 |
| 5 7 | 2 1 | 15 | | 0.047147 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.290703 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.924219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.034888
Printed all double excitations greater than 0.196934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4974 %
Double Excitation Contribution : 11.5026 %
||T1||/||T2|| : 2.7738
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 | 15 | | 0.926583 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.146756 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.075617 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.121774 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.102886 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.069907 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.122255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.188146
Printed all double excitations greater than 0.067831
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= 1.349315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264698 7.202795
2 1.064325 28.961753
3 1.349329 36.717109
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.732784032541275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4867 %
Double Excitation Contribution : 5.5133 %
||T1||/||T2|| : 4.1398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.966173 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052114 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.181140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194409
Printed all double excitations greater than 0.046961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0437 %
Double Excitation Contribution : 96.9563 %
||T1||/||T2|| : 0.1772
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 | 7 | | 0.055095 |
| 5 7 | 1 1 | 14 | | 0.151391 |
| 5 7 | 2 1 | 15 | | 0.047229 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.290744 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.924199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.034893
Printed all double excitations greater than 0.196933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5004 %
Double Excitation Contribution : 11.4996 %
||T1||/||T2|| : 2.7742
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 | 15 | | 0.926603 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.146712 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.075608 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.121762 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.102864 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.069941 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.122235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.188149
Printed all double excitations greater than 0.067822
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264987 7.210665
2 1.071424 29.154922
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.071424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264980 7.210486
2 1.071260 29.150454
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.071260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264981 7.210490
2 1.071263 29.150560
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.010849568439482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5524 %
Double Excitation Contribution : 5.4476 %
||T1||/||T2|| : 4.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.966524 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052066 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.179599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194476
Printed all double excitations greater than 0.046680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0769 %
Double Excitation Contribution : 96.9231 %
||T1||/||T2|| : 0.1782
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 | 7 | | 0.055447 |
| 5 7 | 1 1 | 14 | | 0.151022 |
| 5 7 | 2 1 | 15 | | 0.050660 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.293669 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.922934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.035082
Printed all double excitations greater than 0.196899
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265711 7.230362
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265710 7.230348
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 -198.816402563847902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6988 %
Double Excitation Contribution : 5.3012 %
||T1||/||T2|| : 4.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.967308 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.051937 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.176116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194627
Printed all double excitations greater than 0.046049
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.323619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2089109595 5.6847563850
2 1.0200122238 27.7559445208
3 1.3077104815 35.5846123480
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.873202028385862
@@ 3 2 -198.062100764096840
@@ 3 3 -197.774402506382472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7277 %
Double Excitation Contribution (+/-): 0.1629 % / 1.1095 %
||T1||/||T2|| : 8.8088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.986265 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071991 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5683 %
Double Excitation Contribution (+/-): 1.6049 % / 91.8269 %
||T1||/||T2|| : 0.2651
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 | 7 | | -0.114435 |
| 1 3 | 3 1 | 8 | | 0.058281 |
| 5 7 | 1 1 | 14 | | -0.202022 |
| 5 7 | 2 1 | 15 | | -0.060966 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.225025 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.915833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051257
Printed all double excitations greater than 0.193320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8008 %
Double Excitation Contribution (+/-): 0.4255 % / 18.7737 %
||T1||/||T2|| : 2.0515
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 | 15 | | 0.866485 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.392967 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.095730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.179779
Printed all double excitations greater than 0.087634
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= 1.307710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208919 5.684983
2 1.020439 27.767561
3 1.307965 35.591547
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= 1.307965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208919 5.684982
2 1.020432 27.767379
3 1.307964 35.591509
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.774149058577422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7283 %
Double Excitation Contribution (+/-): 0.1629 % / 1.1088 %
||T1||/||T2|| : 8.8112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.986269 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071951 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5746 %
Double Excitation Contribution (+/-): 1.6055 % / 91.8199 %
||T1||/||T2|| : 0.2653
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 | 7 | | -0.114493 |
| 1 3 | 3 1 | 8 | | 0.058285 |
| 5 7 | 1 1 | 14 | | -0.201995 |
| 5 7 | 2 1 | 15 | | -0.061366 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.225332 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.915705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051282
Printed all double excitations greater than 0.193314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2243 %
Double Excitation Contribution (+/-): 0.4248 % / 18.3509 %
||T1||/||T2|| : 2.0799
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 | 15 | | 0.868870 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.387973 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.094778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.180249
Printed all double excitations greater than 0.086662
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209150 5.691270
2 1.027625 27.963097
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209146 5.691155
2 1.027457 27.958521
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209146 5.691155
2 1.027461 27.958625
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.054652409560958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7416 %
Double Excitation Contribution (+/-): 0.1623 % / 1.0960 %
||T1||/||T2|| : 8.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.986354 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071298 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6888 %
Double Excitation Contribution (+/-): 1.6107 % / 91.7004 %
||T1||/||T2|| : 0.2677
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 | 7 | | -0.115469 |
| 1 3 | 3 1 | 8 | | 0.058415 |
| 5 7 | 1 1 | 14 | | -0.201443 |
| 5 7 | 2 1 | 15 | | -0.068219 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.230123 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.913628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.051726
Printed all double excitations greater than 0.193195
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209727 5.706954
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209727 5.706955
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 -198.872386252103553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.1613 % / 1.0677 %
||T1||/||T2|| : 8.9649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.986541 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.069840 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.535353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5237173989 14.2510753577
2 1.0538769755 28.6774512913
3 1.5315992551 41.6769357855
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.558395589043869
@@ 4 2 -198.028236012367728
@@ 4 3 -197.550513732826744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0557 %
Double Excitation Contribution : 99.9443 %
||T1||/||T2|| : 0.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.014697 |
| 6 7 | 2 1 | 11 | | -0.006409 |
| 7 6 | 1 1 | 8 | | -0.014697 |
| 7 6 | 2 1 | 9 | | -0.006409 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.938718 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.315439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.004721
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1843 %
Double Excitation Contribution : 99.8157 %
||T1||/||T2|| : 0.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.026737 |
| 3 2 | 1 1 | 3 | | -0.026737 |
| 6 7 | 1 1 | 10 | | -0.011673 |
| 7 6 | 1 1 | 8 | | -0.011673 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.310944 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.935836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008587
Printed all double excitations greater than 0.199816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6083 %
Double Excitation Contribution : 1.3917 %
||T1||/||T2|| : 8.4176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.446177 |
| 3 2 | 1 1 | 3 | | 0.446177 |
| 6 7 | 1 1 | 10 | | -0.542180 |
| 7 6 | 1 1 | 8 | | 0.542180 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.028623 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.028623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023594
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= 1.531599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523845 14.254538
2 1.054110 28.683790
3 1.531603 41.677032
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.550510206043356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0557 %
Double Excitation Contribution : 99.9443 %
||T1||/||T2|| : 0.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.014697 |
| 6 7 | 2 1 | 11 | | -0.006409 |
| 7 6 | 1 1 | 8 | | -0.014697 |
| 7 6 | 2 1 | 9 | | -0.006409 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.938672 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.315575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.004721
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1845 %
Double Excitation Contribution : 99.8155 %
||T1||/||T2|| : 0.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.026748 |
| 3 2 | 1 1 | 3 | | -0.026748 |
| 6 7 | 1 1 | 10 | | -0.011679 |
| 7 6 | 1 1 | 8 | | -0.011679 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.311074 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.935784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008590
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6083 %
Double Excitation Contribution : 1.3917 %
||T1||/||T2|| : 8.4176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.446177 |
| 3 2 | 1 1 | 3 | | 0.446177 |
| 6 7 | 1 1 | 10 | | -0.542180 |
| 7 6 | 1 1 | 8 | | 0.542180 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.028623 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.028623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023594
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538068 14.641579
2 1.079747 29.381398
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.079747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537390 14.623120
2 1.078544 29.348674
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537422 14.623992
2 1.078601 29.350222
Converged root to diff. -0.000057 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.003512143437803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0578 %
Double Excitation Contribution : 99.9422 %
||T1||/||T2|| : 0.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.014996 |
| 6 7 | 2 1 | 11 | | -0.006393 |
| 7 6 | 1 1 | 8 | | -0.014996 |
| 7 6 | 2 1 | 9 | | -0.006393 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.933860 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.329197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.004808
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2177 %
Double Excitation Contribution : 99.7823 %
||T1||/||T2|| : 0.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.028891 |
| 3 2 | 1 1 | 3 | | -0.028891 |
| 6 7 | 1 1 | 10 | | -0.013482 |
| 7 6 | 1 1 | 8 | | -0.013482 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.323509 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.930182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.009332
Printed all double excitations greater than 0.199782
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550178 14.971102
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549910 14.963818
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549916 14.963971
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.532197148826157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0597 %
Double Excitation Contribution : 99.9403 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.015260 |
| 6 7 | 2 1 | 11 | | -0.006383 |
| 7 6 | 1 1 | 8 | | -0.015260 |
| 7 6 | 2 1 | 9 | | -0.006383 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.929847 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.340105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.004885
Printed all double excitations greater than 0.199940
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.473737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4961959340 13.5021782036
2 0.9857027069 26.8223350736
3 1.4696610835 39.9915124008
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.585917053897504
@@ 4 2 -198.096410281025811
@@ 4 3 -197.612451904428525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2138 %
Double Excitation Contribution (+/-): 0.0646 % / 99.7216 %
||T1||/||T2|| : 0.0463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.029224 |
| 6 7 | 2 1 | 11 | | 0.013070 |
| 7 6 | 1 1 | 8 | | -0.029224 |
| 7 6 | 2 1 | 9 | | -0.013070 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.959294 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.240550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.009247
Printed all double excitations greater than 0.199786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5984 %
Double Excitation Contribution (+/-): 0.0800 % / 99.3216 %
||T1||/||T2|| : 0.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.049231 |
| 2 3 | 2 1 | 6 | | 0.015815 |
| 3 2 | 1 1 | 3 | | -0.049231 |
| 3 2 | 2 1 | 4 | | -0.015815 |
| 6 7 | 1 1 | 10 | | 0.017414 |
| 7 6 | 1 1 | 8 | | -0.017414 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.235860 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.955537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.015472
Printed all double excitations greater than 0.199401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5128 %
Double Excitation Contribution (+/-): 0.0570 % / 0.4302 %
||T1||/||T2|| : 14.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.476537 |
| 3 2 | 1 1 | 3 | | 0.476537 |
| 6 7 | 1 1 | 10 | | 0.519948 |
| 7 6 | 1 1 | 8 | | 0.519948 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.021106 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013960
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= 1.469661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496350 13.506381
2 0.985938 26.828747
3 1.469665 39.991613
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.612448205811631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2139 %
Double Excitation Contribution (+/-): 0.0646 % / 99.7215 %
||T1||/||T2|| : 0.0463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.029230 |
| 6 7 | 2 1 | 11 | | 0.013073 |
| 7 6 | 1 1 | 8 | | -0.029230 |
| 7 6 | 2 1 | 9 | | -0.013073 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.959246 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.240738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.009249
Printed all double excitations greater than 0.199786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5989 %
Double Excitation Contribution (+/-): 0.0800 % / 99.3211 %
||T1||/||T2|| : 0.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.049249 |
| 2 3 | 2 1 | 6 | | 0.015816 |
| 3 2 | 1 1 | 3 | | -0.049249 |
| 3 2 | 2 1 | 4 | | -0.015816 |
| 6 7 | 1 1 | 10 | | 0.017429 |
| 7 6 | 1 1 | 8 | | -0.017429 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.236038 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.955481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.015478
Printed all double excitations greater than 0.199400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5128 %
Double Excitation Contribution (+/-): 0.0570 % / 0.4302 %
||T1||/||T2|| : 14.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.476537 |
| 3 2 | 1 1 | 3 | | 0.476537 |
| 6 7 | 1 1 | 10 | | 0.519948 |
| 7 6 | 1 1 | 8 | | 0.519948 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.021106 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013960
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= 0.985938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512301 13.940417
2 1.010333 27.492564
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.010333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511593 13.921152
2 1.009255 27.463218
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.009255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511624 13.922007
2 1.009302 27.464514
Converged root to diff. -0.000048 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.072810636223153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2233 %
Double Excitation Contribution (+/-): 0.0645 % / 99.7122 %
||T1||/||T2|| : 0.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.029961 |
| 6 7 | 2 1 | 11 | | 0.013049 |
| 7 6 | 1 1 | 8 | | -0.029961 |
| 7 6 | 2 1 | 9 | | -0.013049 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.954440 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.258308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.009451
Printed all double excitations greater than 0.199777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6985 %
Double Excitation Contribution (+/-): 0.0800 % / 99.2215 %
||T1||/||T2|| : 0.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.052876 |
| 3 2 | 1 1 | 3 | | -0.052876 |
| 6 7 | 1 1 | 10 | | 0.020631 |
| 7 6 | 1 1 | 8 | | -0.020631 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.252311 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.949681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.016716
Printed all double excitations greater than 0.199300
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524529 14.273156
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524230 14.265023
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524237 14.265211
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.557876101825030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2310 %
Double Excitation Contribution (+/-): 0.0645 % / 99.7045 %
||T1||/||T2|| : 0.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.030545 |
| 6 7 | 2 1 | 11 | | 0.013039 |
| 7 6 | 1 1 | 8 | | -0.030545 |
| 7 6 | 2 1 | 9 | | -0.013039 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.950665 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.271293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.009613
Printed all double excitations greater than 0.199769
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.190900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6881285268 18.7249297292
2 0.9669355505 26.3116547704
3 1.0138491018 27.5882374387
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.393984461079611
@@ 5 2 -198.115177437419646
@@ 5 3 -198.068263886150049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3113 %
Double Excitation Contribution : 4.6887 %
||T1||/||T2|| : 4.5087
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 | | 0.948679 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148326 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.047042 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.047042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2081 %
Double Excitation Contribution : 99.7919 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.026907 |
| 3 7 | 1 1 | 24 | | 0.026907 |
| 6 2 | 1 1 | 13 | | -0.015735 |
| 7 3 | 1 1 | 15 | | 0.015735 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695750 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.009124
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3647 %
Double Excitation Contribution : 94.6353 %
||T1||/||T2|| : 0.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.218981 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.666337 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.666337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.046324
Printed all double excitations greater than 0.194561
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688953 18.747358
2 0.976752 26.578787
3 1.022419 27.821433
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.022419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688916 18.746348
2 0.976300 26.566484
3 1.022025 27.810710
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.022025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688917 18.746394
2 0.976321 26.567052
3 1.022043 27.811205
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.060069985263112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3299 %
Double Excitation Contribution : 4.6701 %
||T1||/||T2|| : 4.5181
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 | | 0.948610 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148128 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.046424 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.046424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195274
Printed all double excitations greater than 0.043221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2223 %
Double Excitation Contribution : 99.7777 %
||T1||/||T2|| : 0.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.027982 |
| 3 7 | 1 1 | 24 | | 0.027982 |
| 6 2 | 1 1 | 13 | | -0.016101 |
| 7 3 | 1 1 | 15 | | 0.016101 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695393 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.009431
Printed all double excitations greater than 0.199778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5447 %
Double Excitation Contribution : 94.4553 %
||T1||/||T2|| : 0.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.222827 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.665383 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.665383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.047094
Printed all double excitations greater than 0.194376
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= 0.976321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689118 18.751846
2 0.978707 26.631960
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= 0.978707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689108 18.751571
2 0.978584 26.628616
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= 0.978584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689108 18.751586
2 0.978590 26.628789
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.103522965220321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3335 %
Double Excitation Contribution : 4.6665 %
||T1||/||T2|| : 4.5199
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 | | 0.948593 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.043238 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148075 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.046329 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.046329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2253 %
Double Excitation Contribution : 99.7747 %
||T1||/||T2|| : 0.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.028201 |
| 3 7 | 1 1 | 24 | | 0.028201 |
| 6 2 | 1 1 | 13 | | -0.016178 |
| 7 3 | 1 1 | 15 | | 0.016178 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695310 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.009494
Printed all double excitations greater than 0.199775
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.689108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.690274 18.783322
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.690274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.690270 18.783206
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.391842833354133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3610 %
Double Excitation Contribution : 4.6390 %
||T1||/||T2|| : 4.5339
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 | | 0.948500 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.043404 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.147754 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.045452 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.045452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043077
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.746914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4100608826 11.1583242262
2 0.6426960172 17.4886482544
3 0.6461655786 17.5830598232
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.672052105291016
@@ 5 2 -198.439416970693685
@@ 5 3 -198.435947409276054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4791 %
Double Excitation Contribution (+/-): 0.1030 % / 0.4179 %
||T1||/||T2|| : 13.8188
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 | | 0.988006 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016879 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2814 %
Double Excitation Contribution (+/-): 0.0652 % / 99.6534 %
||T1||/||T2|| : 0.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.029211 |
| 3 7 | 1 1 | 24 | | -0.029211 |
| 6 2 | 1 1 | 13 | | -0.018996 |
| 7 3 | 1 1 | 15 | | 0.018996 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699974 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010609
Printed all double excitations greater than 0.199718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6406 %
Double Excitation Contribution (+/-): 0.0643 % / 99.2951 %
||T1||/||T2|| : 0.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.030498 |
| 3 7 | 1 1 | 24 | | 0.030498 |
| 5 1 | 1 1 | 1 | | 0.029203 |
| 5 1 | 1 2 | 7 | | 0.050910 |
| 6 2 | 1 1 | 13 | | -0.018237 |
| 7 3 | 1 1 | 15 | | -0.018237 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.698606 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.016008
Printed all double excitations greater than 0.199358
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410170 11.161282
2 0.644379 17.534436
3 0.647836 17.628509
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410168 11.161241
2 0.644351 17.533692
3 0.647809 17.627771
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.434304306057300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4796 %
Double Excitation Contribution (+/-): 0.1030 % / 0.4174 %
||T1||/||T2|| : 13.8264
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 | | 0.988011 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016868 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2827 %
Double Excitation Contribution (+/-): 0.0651 % / 99.6521 %
||T1||/||T2|| : 0.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.029299 |
| 3 7 | 1 1 | 24 | | -0.029299 |
| 6 2 | 1 1 | 13 | | -0.019032 |
| 7 3 | 1 1 | 15 | | 0.019032 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699975 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010635
Printed all double excitations greater than 0.199717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6395 %
Double Excitation Contribution (+/-): 0.0643 % / 99.2962 %
||T1||/||T2|| : 0.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.030605 |
| 3 7 | 1 1 | 24 | | 0.030605 |
| 5 1 | 1 1 | 1 | | 0.029316 |
| 5 1 | 1 2 | 7 | | 0.050588 |
| 6 2 | 1 1 | 13 | | -0.018261 |
| 7 3 | 1 1 | 15 | | -0.018261 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.698616 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.015994
Printed all double excitations greater than 0.199359
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= 0.644351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410171 11.161326
2 0.644408 17.535244
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.437704618273386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4796 %
Double Excitation Contribution (+/-): 0.1030 % / 0.4174 %
||T1||/||T2|| : 13.8264
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 | | 0.988011 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016868 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2827 %
Double Excitation Contribution (+/-): 0.0651 % / 99.6521 %
||T1||/||T2|| : 0.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.029299 |
| 3 7 | 1 1 | 24 | | -0.029299 |
| 6 2 | 1 1 | 13 | | -0.019032 |
| 7 3 | 1 1 | 15 | | 0.019032 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699975 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010635
Printed all double excitations greater than 0.199717
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410408 11.167782
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410408 11.167776
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 -198.671704744313985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4808 %
Double Excitation Contribution (+/-): 0.1029 % / 0.4164 %
||T1||/||T2|| : 13.8416
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 | | 0.988018 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016841 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014412
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.511221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4374517391 11.9036673446
2 0.9041874100 24.6041910118
3 1.4757554534 40.1573486416
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.644661248850298
@@ 6 2 -198.177925577882576
@@ 6 3 -197.606357534528826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6339 %
Double Excitation Contribution : 14.3661 %
||T1||/||T2|| : 2.4415
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 | 5 | | 0.920041 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076922 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.337683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.185077
Printed all double excitations greater than 0.075805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4154 %
Double Excitation Contribution : 89.5846 %
||T1||/||T2|| : 0.3410
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 | 5 | | 0.310486 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.917207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.064546
Printed all double excitations greater than 0.189298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4312 %
Double Excitation Contribution : 88.5688 %
||T1||/||T2|| : 0.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.127831 |
| 1 6 | 2 1 | 15 | | 0.286396 |
| 5 2 | 1 1 | 5 | | 0.072208 |
| 5 2 | 2 1 | 6 | | -0.098368 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.574076 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.194354 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.653274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.067620
Printed all double excitations greater than 0.188222
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= 1.475755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437536 11.905972
2 0.905220 24.632302
3 1.476477 40.176973
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= 1.476477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437535 11.905929
2 0.905199 24.631725
3 1.476462 40.176576
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.605650959111557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6856 %
Double Excitation Contribution : 14.3144 %
||T1||/||T2|| : 2.4466
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 | 5 | | 0.920322 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076904 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.336950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.185133
Printed all double excitations greater than 0.075669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4010 %
Double Excitation Contribution : 89.5990 %
||T1||/||T2|| : 0.3407
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 | 5 | | 0.310212 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.917204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.064501
Printed all double excitations greater than 0.189313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5657 %
Double Excitation Contribution : 88.4343 %
||T1||/||T2|| : 0.3616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.130392 |
| 1 6 | 2 1 | 15 | | 0.287783 |
| 5 2 | 1 1 | 5 | | 0.072215 |
| 5 2 | 2 1 | 6 | | -0.097794 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.573659 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.194954 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.652096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.068017
Printed all double excitations greater than 0.188079
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= 0.905199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438768 11.939483
2 0.919580 25.023058
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= 0.919580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438738 11.938677
2 0.919263 25.014431
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= 0.919263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438739 11.938693
2 0.919271 25.014625
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 -198.162842414160508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3750 %
Double Excitation Contribution : 13.6250 %
||T1||/||T2|| : 2.5178
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 | 5 | | 0.924064 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076614 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.327043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.185876
Printed all double excitations greater than 0.073824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1883 %
Double Excitation Contribution : 89.8117 %
||T1||/||T2|| : 0.3368
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 | 5 | | 0.306158 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.917319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.063838
Printed all double excitations greater than 0.189538
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439629 11.962918
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439628 11.962879
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.642485260157315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8167 %
Double Excitation Contribution : 13.1833 %
||T1||/||T2|| : 2.5662
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 | 5 | | 0.926452 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076385 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.320559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.186351
Printed all double excitations greater than 0.072618
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.452145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079348314 11.1004714310
2 0.8251517669 22.4535217595
3 1.4451299546 39.3239864272
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.674178156459249
@@ 6 2 -198.256961221042161
@@ 6 3 -197.636983033329187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3892 %
Double Excitation Contribution (+/-): 0.1356 % / 2.4752 %
||T1||/||T2|| : 6.1076
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 | 5 | | 0.979825 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.136106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8806 %
Double Excitation Contribution (+/-): 1.2546 % / 78.8648 %
||T1||/||T2|| : 0.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.125305 |
| 5 2 | 1 1 | 5 | | 0.416742 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.864612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.089175
Printed all double excitations greater than 0.179019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9609 %
Double Excitation Contribution (+/-): 0.1666 % / 1.8725 %
||T1||/||T2|| : 6.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.779120 |
| 5 2 | 2 1 | 6 | | -0.587177 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.063055 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034264 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.036983 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.066372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028559
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= 1.445130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407942 11.100655
2 0.825374 22.459573
3 1.445138 39.324215
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.636974625445049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3913 %
Double Excitation Contribution (+/-): 0.1356 % / 2.4731 %
||T1||/||T2|| : 6.1101
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 | 5 | | 0.979835 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.136030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8774 %
Double Excitation Contribution (+/-): 1.2549 % / 78.8677 %
||T1||/||T2|| : 0.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.125345 |
| 5 2 | 1 1 | 5 | | 0.416680 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.864617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.089168
Printed all double excitations greater than 0.179022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9610 %
Double Excitation Contribution (+/-): 0.1666 % / 1.8725 %
||T1||/||T2|| : 6.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.779120 |
| 5 2 | 2 1 | 6 | | -0.587178 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.063055 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034266 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.036982 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.066369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028559
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= 0.825374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408731 11.122140
2 0.842061 22.913634
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= 0.842061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408717 11.121768
2 0.841674 22.903103
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= 0.841674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408718 11.121771
2 0.841682 22.903344
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.240430566517972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5418 %
Double Excitation Contribution (+/-): 0.1357 % / 2.3224 %
||T1||/||T2|| : 6.2993
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 | 5 | | 0.980644 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.130657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6215 %
Double Excitation Contribution (+/-): 1.2763 % / 79.1022 %
||T1||/||T2|| : 0.4941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.128305 |
| 5 2 | 1 1 | 5 | | 0.411765 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.864779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.088592
Printed all double excitations greater than 0.179308
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409202 11.134959
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409202 11.134966
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 -198.672910516167946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6195 %
Double Excitation Contribution (+/-): 0.1359 % / 2.2447 %
||T1||/||T2|| : 6.4037
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 | 5 | | 0.981062 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.127798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030858
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.511221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4374517391 11.9036673446
2 0.9041874100 24.6041910118
3 1.4757554534 40.1573486416
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.644661248850326
@@ 7 2 -198.177925577882604
@@ 7 3 -197.606357534528854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6339 %
Double Excitation Contribution : 14.3661 %
||T1||/||T2|| : 2.4415
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 | 6 | | 0.920041 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076922 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.337683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.185077
Printed all double excitations greater than 0.075805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4154 %
Double Excitation Contribution : 89.5846 %
||T1||/||T2|| : 0.3410
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 | 6 | | 0.310486 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.917207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.064546
Printed all double excitations greater than 0.189298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4312 %
Double Excitation Contribution : 88.5688 %
||T1||/||T2|| : 0.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.127831 |
| 1 7 | 2 1 | 16 | | 0.286396 |
| 5 3 | 1 1 | 6 | | 0.072208 |
| 5 3 | 2 1 | 7 | | -0.098368 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.574076 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.194354 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.653274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.067620
Printed all double excitations greater than 0.188222
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= 1.475755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437536 11.905972
2 0.905220 24.632302
3 1.476477 40.176973
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= 1.476477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437535 11.905929
2 0.905199 24.631725
3 1.476462 40.176576
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.605650959111557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6856 %
Double Excitation Contribution : 14.3144 %
||T1||/||T2|| : 2.4466
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 | 6 | | 0.920322 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076904 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.336950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.185133
Printed all double excitations greater than 0.075669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4010 %
Double Excitation Contribution : 89.5990 %
||T1||/||T2|| : 0.3407
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 | 6 | | 0.310212 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.917204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.064501
Printed all double excitations greater than 0.189313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5657 %
Double Excitation Contribution : 88.4343 %
||T1||/||T2|| : 0.3616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.130392 |
| 1 7 | 2 1 | 16 | | 0.287783 |
| 5 3 | 1 1 | 6 | | 0.072215 |
| 5 3 | 2 1 | 7 | | -0.097794 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.573659 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.194954 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.652096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.068017
Printed all double excitations greater than 0.188079
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= 0.905199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438768 11.939483
2 0.919580 25.023058
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= 0.919580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438738 11.938677
2 0.919263 25.014431
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= 0.919263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438739 11.938693
2 0.919271 25.014625
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 -198.162842414160508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3750 %
Double Excitation Contribution : 13.6250 %
||T1||/||T2|| : 2.5178
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 | 6 | | 0.924064 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076614 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.327043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.185876
Printed all double excitations greater than 0.073824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1883 %
Double Excitation Contribution : 89.8117 %
||T1||/||T2|| : 0.3368
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 | 6 | | 0.306158 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.917319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.063838
Printed all double excitations greater than 0.189538
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439629 11.962918
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439628 11.962879
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.642485260157315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8167 %
Double Excitation Contribution : 13.1833 %
||T1||/||T2|| : 2.5662
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 | 6 | | 0.926452 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076385 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.320559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.186351
Printed all double excitations greater than 0.072618
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.452145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079348314 11.1004714310
2 0.8251517669 22.4535217595
3 1.4451299546 39.3239864272
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.674178156459220
@@ 7 2 -198.256961221042161
@@ 7 3 -197.636983033329187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3892 %
Double Excitation Contribution (+/-): 0.1356 % / 2.4752 %
||T1||/||T2|| : 6.1076
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 | 6 | | 0.979825 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.136106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8806 %
Double Excitation Contribution (+/-): 1.2546 % / 78.8648 %
||T1||/||T2|| : 0.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.125305 |
| 5 3 | 1 1 | 6 | | 0.416742 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.864612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.089175
Printed all double excitations greater than 0.179019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9609 %
Double Excitation Contribution (+/-): 0.1666 % / 1.8725 %
||T1||/||T2|| : 6.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.779120 |
| 5 3 | 2 1 | 7 | | -0.587177 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.063055 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034264 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.066372 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.036983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028559
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= 1.445130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407942 11.100655
2 0.825374 22.459573
3 1.445138 39.324215
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.636974625445049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3913 %
Double Excitation Contribution (+/-): 0.1356 % / 2.4731 %
||T1||/||T2|| : 6.1101
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 | 6 | | 0.979835 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.136030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8774 %
Double Excitation Contribution (+/-): 1.2549 % / 78.8677 %
||T1||/||T2|| : 0.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.125345 |
| 5 3 | 1 1 | 6 | | 0.416680 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.864617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.089168
Printed all double excitations greater than 0.179022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9610 %
Double Excitation Contribution (+/-): 0.1666 % / 1.8725 %
||T1||/||T2|| : 6.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.779120 |
| 5 3 | 2 1 | 7 | | -0.587178 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.063055 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034266 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.066369 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.036982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028559
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= 0.825374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408731 11.122140
2 0.842061 22.913634
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= 0.842061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408717 11.121768
2 0.841674 22.903103
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= 0.841674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408718 11.121771
2 0.841682 22.903344
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.240430566518000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5418 %
Double Excitation Contribution (+/-): 0.1357 % / 2.3224 %
||T1||/||T2|| : 6.2993
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 | 6 | | 0.980644 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.130657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6215 %
Double Excitation Contribution (+/-): 1.2763 % / 79.1022 %
||T1||/||T2|| : 0.4941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.128305 |
| 5 3 | 1 1 | 6 | | 0.411765 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.864779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.088592
Printed all double excitations greater than 0.179308
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409202 11.134959
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409202 11.134966
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 -198.672910516167974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6195 %
Double Excitation Contribution (+/-): 0.1359 % / 2.2447 %
||T1||/||T2|| : 6.4037
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 | 6 | | 0.981062 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.127798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030858
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.388671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6258556174 17.0303976641
2 0.9546373249 25.9770030289
3 1.3871294404 37.7457121505
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.456257370533649
@@ 8 2 -198.127475663004873
@@ 8 3 -197.694983547545490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0663 %
Double Excitation Contribution : 99.9337 %
||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 | 10 | | -0.013993 |
| 3 6 | 1 1 | 8 | | 0.013993 |
| 6 3 | 1 1 | 5 | | 0.009455 |
| 7 2 | 1 1 | 3 | | -0.009455 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700918 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.005150
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1912 %
Double Excitation Contribution : 99.8088 %
||T1||/||T2|| : 0.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.025574 |
| 3 6 | 1 1 | 8 | | -0.025574 |
| 6 3 | 1 1 | 5 | | -0.015282 |
| 7 2 | 1 1 | 3 | | -0.015282 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696204 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.008746
Printed all double excitations greater than 0.199809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5059 %
Double Excitation Contribution : 3.4941 %
||T1||/||T2|| : 5.2555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.686820 |
| 3 6 | 1 1 | 8 | | 0.686820 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.049305 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.077820 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.077820 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.049305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037385
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= 1.387129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625889 17.031315
2 0.954740 25.979784
3 1.387128 37.745678
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.694984820474446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0663 %
Double Excitation Contribution : 99.9337 %
||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 | 10 | | -0.013995 |
| 3 6 | 1 1 | 8 | | 0.013995 |
| 6 3 | 1 1 | 5 | | 0.009455 |
| 7 2 | 1 1 | 3 | | -0.009455 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700918 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.005150
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1912 %
Double Excitation Contribution : 99.8088 %
||T1||/||T2|| : 0.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.025574 |
| 3 6 | 1 1 | 8 | | -0.025574 |
| 6 3 | 1 1 | 5 | | -0.015282 |
| 7 2 | 1 1 | 3 | | -0.015282 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696204 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.008746
Printed all double excitations greater than 0.199809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5059 %
Double Excitation Contribution : 3.4941 %
||T1||/||T2|| : 5.2554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.686820 |
| 3 6 | 1 1 | 8 | | 0.686820 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.049305 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.077820 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.077820 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.049305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037385
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= 0.954740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634579 17.267784
2 0.979812 26.662042
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= 0.979812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634113 17.255103
2 0.978527 26.627070
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= 0.978527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634137 17.255756
2 0.978593 26.628878
Converged root to diff. -0.000066 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.103519686493286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0684 %
Double Excitation Contribution : 99.9316 %
||T1||/||T2|| : 0.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.014293 |
| 3 6 | 1 1 | 8 | | 0.014293 |
| 6 3 | 1 1 | 5 | | 0.009543 |
| 7 2 | 1 1 | 3 | | -0.009543 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700935 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.005230
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2257 %
Double Excitation Contribution : 99.7743 %
||T1||/||T2|| : 0.0476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.028235 |
| 3 6 | 1 1 | 8 | | -0.028235 |
| 6 3 | 1 1 | 5 | | -0.016177 |
| 7 2 | 1 1 | 3 | | -0.016177 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695312 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.009502
Printed all double excitations greater than 0.199774
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640182 17.420234
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640082 17.417513
Converged root to diff. 0.000100 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.442031139548078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0698 %
Double Excitation Contribution : 99.9302 %
||T1||/||T2|| : 0.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.014495 |
| 3 6 | 1 1 | 8 | | 0.014495 |
| 6 3 | 1 1 | 5 | | 0.009612 |
| 7 2 | 1 1 | 3 | | -0.009612 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700947 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.005285
Printed all double excitations greater than 0.199930
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.345830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6313200432 17.1790922552
2 0.8626580916 23.4741207735
3 1.3439582137 36.5709633151
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.450792944692239
@@ 8 2 -198.219454896259094
@@ 8 3 -197.738154774200240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2700 %
Double Excitation Contribution (+/-): 0.0657 % / 99.6643 %
||T1||/||T2|| : 0.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.028397 |
| 3 6 | 1 1 | 8 | | 0.028397 |
| 6 3 | 1 1 | 5 | | -0.018759 |
| 7 2 | 1 1 | 3 | | -0.018759 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699980 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010392
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5666 %
Double Excitation Contribution (+/-): 0.0814 % / 99.3520 %
||T1||/||T2|| : 0.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.042707 |
| 3 6 | 1 1 | 8 | | -0.042707 |
| 6 3 | 1 1 | 5 | | 0.027476 |
| 7 2 | 1 1 | 3 | | -0.027476 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694919 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.015055
Printed all double excitations greater than 0.199433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8964 %
Double Excitation Contribution (+/-): 0.3295 % / 0.7740 %
||T1||/||T2|| : 9.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.686968 |
| 3 6 | 1 1 | 8 | | 0.686968 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.036625 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.036625 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.029257 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.029257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021010
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= 1.343958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631360 17.180171
2 0.862783 23.477529
3 1.343956 36.570905
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.738156922974269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2700 %
Double Excitation Contribution (+/-): 0.0657 % / 99.6643 %
||T1||/||T2|| : 0.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.028400 |
| 3 6 | 1 1 | 8 | | 0.028400 |
| 6 3 | 1 1 | 5 | | -0.018759 |
| 7 2 | 1 1 | 3 | | -0.018759 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699980 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010393
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5668 %
Double Excitation Contribution (+/-): 0.0813 % / 99.3519 %
||T1||/||T2|| : 0.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.042714 |
| 3 6 | 1 1 | 8 | | -0.042714 |
| 6 3 | 1 1 | 5 | | 0.027479 |
| 7 2 | 1 1 | 3 | | -0.027479 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694916 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.015057
Printed all double excitations greater than 0.199432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8964 %
Double Excitation Contribution (+/-): 0.3295 % / 0.7740 %
||T1||/||T2|| : 9.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.686968 |
| 3 6 | 1 1 | 8 | | 0.686968 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.036625 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.036625 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.029257 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.029257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021010
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= 0.862783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640685 17.433929
2 0.890788 24.239569
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= 0.890788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640186 17.420348
2 0.889366 24.200873
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= 0.889366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640211 17.421037
2 0.889438 24.202840
Converged root to diff. -0.000072 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.192674950333497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2789 %
Double Excitation Contribution (+/-): 0.0653 % / 99.6559 %
||T1||/||T2|| : 0.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.029031 |
| 3 6 | 1 1 | 8 | | 0.029031 |
| 6 3 | 1 1 | 5 | | -0.018944 |
| 7 2 | 1 1 | 3 | | -0.018944 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699977 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010561
Printed all double excitations greater than 0.199721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6718 %
Double Excitation Contribution (+/-): 0.0815 % / 99.2467 %
||T1||/||T2|| : 0.0822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.047387 |
| 3 6 | 1 1 | 8 | | -0.047387 |
| 6 3 | 1 1 | 5 | | 0.029227 |
| 7 2 | 1 1 | 3 | | -0.029227 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.693692 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.693692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.016393
Printed all double excitations greater than 0.199327
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644477 17.537122
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644408 17.535224
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.437705345149709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2830 %
Double Excitation Contribution (+/-): 0.0651 % / 99.6519 %
||T1||/||T2|| : 0.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.029314 |
| 3 6 | 1 1 | 8 | | 0.029314 |
| 6 3 | 1 1 | 5 | | -0.019038 |
| 7 2 | 1 1 | 3 | | -0.019038 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699975 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010639
Printed all double excitations greater than 0.199717
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6845117265
Total MP2 energy: -199.0675964372
Total CC2 energy: -199.0709650402
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0932256 | 29.74818 | 239935.285 | 94.09 |
| ^1Ag | 2 | 1.5566790 | 42.35939 | 341651.551 | 98.10 |
| ^1Ag | 3 | 1.5901911 | 43.27130 | 349006.598 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9921623 | 26.99811 | 217754.447 | 99.04 |
| ^3Ag | 2 | 1.3986995 | 38.06055 | 306979.058 | 99.82 |
| ^3Ag | 3 | 1.4820057 | 40.32743 | 325262.645 | 99.76 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2700078 | 7.34729 | 59259.866 | 96.93 |
| ^1B3u | 2 | 1.3576475 | 36.94347 | 297969.183 | 95.38 |
| ^1B3u | 3 | 1.6618644 | 45.22163 | 364737.077 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2126239 | 5.78579 | 46665.560 | 99.12 |
| ^3B3u | 2 | 1.3287880 | 36.15816 | 291635.249 | 98.52 |
| ^3B3u | 3 | 1.6373603 | 44.55484 | 359359.053 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2700078 | 7.34729 | 59259.866 | 96.93 |
| ^1B2u | 2 | 1.3576475 | 36.94347 | 297969.183 | 95.38 |
| ^1B2u | 3 | 1.6618644 | 45.22163 | 364737.077 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2126239 | 5.78579 | 46665.560 | 99.12 |
| ^3B2u | 2 | 1.3287880 | 36.15816 | 291635.249 | 98.52 |
| ^3B2u | 3 | 1.6373603 | 44.55484 | 359359.053 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5421590 | 41.96428 | 338464.777 | 99.03 |
| ^1B1g | 2 | 1.5566794 | 42.35940 | 341651.634 | 97.42 |
| ^1B1g | 3 | 1.5970760 | 43.45865 | 350517.655 | 92.38 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4820086 | 40.32751 | 325263.296 | 99.76 |
| ^3B1g | 2 | 1.5416896 | 41.95151 | 338361.760 | 99.41 |
| ^3B1g | 3 | 1.5940424 | 43.37610 | 349851.857 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7035591 | 19.14482 | 154413.374 | 97.27 |
| ^1B1u | 2 | 1.3910508 | 37.85242 | 305300.360 | 96.79 |
| ^1B1u | 3 | 1.4111429 | 38.39915 | 309710.064 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4183687 | 11.38439 | 91821.314 | 99.58 |
| ^3B1u | 2 | 1.2673185 | 34.48549 | 278144.255 | 99.27 |
| ^3B1u | 3 | 1.3433300 | 36.55387 | 294826.854 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4643020 | 12.63430 | 101902.511 | 95.67 |
| ^1B2g | 2 | 1.5197382 | 41.35418 | 333543.981 | 97.51 |
| ^1B2g | 3 | 1.5783769 | 42.94982 | 346413.691 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4199456 | 11.42730 | 92167.397 | 98.93 |
| ^3B2g | 2 | 1.4636997 | 39.82930 | 321244.959 | 99.36 |
| ^3B2g | 3 | 1.5747488 | 42.85109 | 345617.412 | 96.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4643020 | 12.63430 | 101902.511 | 95.67 |
| ^1B3g | 2 | 1.5197382 | 41.35418 | 333543.981 | 97.51 |
| ^1B3g | 3 | 1.5783769 | 42.94982 | 346413.691 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4199456 | 11.42730 | 92167.397 | 98.93 |
| ^3B3g | 2 | 1.4636997 | 39.82930 | 321244.959 | 99.36 |
| ^3B3g | 3 | 1.5747488 | 42.85109 | 345617.412 | 96.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3835115 | 37.64726 | 303645.665 | 96.99 |
| ^1Au | 2 | 1.3910520 | 37.85245 | 305300.631 | 96.79 |
| ^1Au | 3 | 1.7570252 | 47.81109 | 385622.459 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3433254 | 36.55374 | 294825.846 | 98.97 |
| ^3Au | 2 | 1.3839403 | 37.65893 | 303739.782 | 98.73 |
| ^3Au | 3 | 1.7338320 | 47.17997 | 380532.142 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9777394312
2 ^1Ag -197.5142860202
3 ^1Ag -197.4807739580
1 ^3Ag -198.0788027659
2 ^3Ag -197.6722655242
3 ^3Ag -197.5889593713
1 ^1B3u -198.8009572229
2 ^1B3u -197.7133175339
3 ^1B3u -197.4091006251
1 ^3B3u -198.8583411003
2 ^3B3u -197.7421770640
3 ^3B3u -197.4336047014
1 ^1B2u -198.8009572229
2 ^1B2u -197.7133175339
3 ^1B2u -197.4091006251
1 ^3B2u -198.8583411003
2 ^3B2u -197.7421770640
3 ^3B2u -197.4336047014
1 ^1B1g -197.5288060309
2 ^1B1g -197.5142856433
3 ^1B1g -197.4738890766
1 ^3B1g -197.5889564057
2 ^3B1g -197.5292754109
3 ^3B1g -197.4769226780
1 ^1B1u -198.3674059343
2 ^1B1u -197.6799142323
3 ^1B1u -197.6598221438
1 ^3B1u -198.6525963486
2 ^3B1u -197.8036465518
3 ^3B1u -197.7276350371
1 ^1B2g -198.6066630314
2 ^1B2g -197.5512268286
3 ^1B2g -197.4925881133
1 ^3B2g -198.6510194775
2 ^3B2g -197.6072652948
3 ^3B2g -197.4962162273
1 ^1B3g -198.6066630314
2 ^1B3g -197.5512268286
3 ^1B3g -197.4925881133
1 ^3B3g -198.6510194775
2 ^3B3g -197.6072652948
3 ^3B3g -197.4962162273
1 ^1Au -197.6874535792
2 ^1Au -197.6799130011
3 ^1Au -197.3139398195
1 ^3Au -197.7276396325
2 ^3Au -197.6870247495
3 ^3Au -197.3371330121
Total SCF energy: -198.6845117265
Total RSTAR energy: -199.0709650402
Total CCSD energy: -199.0753331914
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6634264 | 18.05275 | 145605.259 | 0.15 |
| ^1Ag | 2 | 0.6731426 | 18.31714 | 147737.714 | 1.30 |
| ^1Ag | 3 | 1.0335905 | 28.12543 | 226846.887 | 80.90 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9823583 | 26.73133 | 215602.734 | 98.72 |
| ^3Ag | 2 | 1.3899515 | 37.82250 | 305059.090 | 99.64 |
| ^3Ag | 3 | 1.4737364 | 40.10241 | 323447.753 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2668593 | 7.26161 | 58568.851 | 95.49 |
| ^1B3u | 2 | 1.1865721 | 32.28827 | 260422.481 | 4.05 |
| ^1B3u | 3 | 1.3551401 | 36.87524 | 297418.868 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2097442 | 5.70743 | 46033.532 | 98.92 |
| ^3B3u | 2 | 1.1426804 | 31.09391 | 250789.348 | 9.65 |
| ^3B3u | 3 | 1.3236191 | 36.01751 | 290500.811 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2668593 | 7.26161 | 58568.851 | 95.49 |
| ^1B2u | 2 | 1.1865721 | 32.28827 | 260422.481 | 4.05 |
| ^1B2u | 3 | 1.3551401 | 36.87524 | 297418.868 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2097442 | 5.70743 | 46033.532 | 98.92 |
| ^3B2u | 2 | 1.1426804 | 31.09391 | 250789.348 | 9.65 |
| ^3B2u | 3 | 1.3236191 | 36.01751 | 290500.811 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6634257 | 18.05273 | 145605.105 | 0.08 |
| ^1B1g | 2 | 1.2675928 | 34.49295 | 278204.459 | 0.79 |
| ^1B1g | 3 | 1.5353527 | 41.77907 | 336970.964 | 98.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6439865 | 17.52376 | 141338.695 | 0.31 |
| ^3B1g | 2 | 1.1926940 | 32.45485 | 261766.067 | 2.24 |
| ^3B1g | 3 | 1.4737368 | 40.10242 | 323447.838 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7004170 | 19.05932 | 153723.762 | 95.82 |
| ^1B1u | 2 | 1.1808982 | 32.13388 | 259177.205 | 1.05 |
| ^1B1u | 3 | 1.1908997 | 32.40603 | 261372.262 | 14.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4106044 | 11.17311 | 90117.248 | 99.51 |
| ^3B1u | 2 | 0.7440067 | 20.24545 | 163290.600 | 0.38 |
| ^3B1u | 3 | 0.7469143 | 20.32457 | 163928.740 | 0.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4464185 | 12.14767 | 97977.540 | 90.44 |
| ^1B2g | 2 | 1.0299478 | 28.02630 | 226047.402 | 8.18 |
| ^1B2g | 3 | 1.5112215 | 41.12243 | 331674.768 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4122666 | 11.21834 | 90482.056 | 98.27 |
| ^3B2g | 2 | 0.9577183 | 26.06084 | 210194.862 | 16.64 |
| ^3B2g | 3 | 1.4521453 | 39.51488 | 318709.049 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4464185 | 12.14767 | 97977.540 | 90.44 |
| ^1B3g | 2 | 1.0299478 | 28.02630 | 226047.402 | 8.18 |
| ^1B3g | 3 | 1.5112215 | 41.12243 | 331674.768 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4122666 | 11.21834 | 90482.056 | 98.27 |
| ^3B3g | 2 | 0.9577183 | 26.06084 | 210194.862 | 16.64 |
| ^3B3g | 3 | 1.4521453 | 39.51488 | 318709.049 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7400963 | 20.13904 | 162432.357 | 0.09 |
| ^1Au | 2 | 1.1808982 | 32.13388 | 259177.205 | 1.05 |
| ^1Au | 3 | 1.3886710 | 37.78766 | 304778.061 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7440069 | 20.24546 | 163290.643 | 0.38 |
| ^3Au | 2 | 1.0920345 | 29.71577 | 239673.875 | 2.50 |
| ^3Au | 3 | 1.3458298 | 36.62189 | 295375.498 | 99.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4119068084
2 ^1Ag -198.4021906298
3 ^1Ag -198.0417427141
1 ^3Ag -198.0929748451
2 ^3Ag -197.6853816925
3 ^3Ag -197.6015967790
1 ^1B3u -198.8084738681
2 ^1B3u -197.8887610518
3 ^1B3u -197.7201931049
1 ^3B3u -198.8655889828
2 ^3B3u -197.9326528319
3 ^3B3u -197.7517140913
1 ^1B2u -198.8084738681
2 ^1B2u -197.8887610518
3 ^1B2u -197.7201931049
1 ^3B2u -198.8655889828
2 ^3B2u -197.9326528319
3 ^3B2u -197.7517140913
1 ^1B1g -198.4119075117
2 ^1B1g -197.8077403953
3 ^1B1g -197.5399804954
1 ^3B1g -198.4313467068
2 ^3B1g -197.8826392235
3 ^3B1g -197.6015963917
1 ^1B1u -198.3749161883
2 ^1B1u -197.8944349445
3 ^1B1u -197.8844335290
1 ^3B1u -198.6647287926
2 ^3B1u -198.3313264692
3 ^3B1u -198.3284188894
1 ^1B2g -198.6289146687
2 ^1B2g -198.0453854337
3 ^1B2g -197.5641117406
1 ^3B2g -198.6630666058
2 ^3B2g -198.1176149229
3 ^3B2g -197.6231879038
1 ^1B3g -198.6289146687
2 ^1B3g -198.0453854337
3 ^1B3g -197.5641117406
1 ^3B3g -198.6630666058
2 ^3B3g -198.1176149229
3 ^3B3g -197.6231879038
1 ^1Au -198.3352369093
2 ^1Au -197.8944349445
3 ^1Au -197.6866621561
1 ^3Au -198.3313262710
2 ^3Au -197.9832986538
3 ^3Au -197.7295033846
Total SCF energy: -198.6845117265
Total RSTAR energy: -199.0753331914
Total CC3 energy: -199.0821129879
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5499163 | 14.96398 | 120692.675 | 0.12 |
| ^1Ag | 2 | 0.5656867 | 15.39312 | 124153.883 | 0.88 |
| ^1Ag | 3 | 0.9880001 | 26.88485 | 216840.958 | 64.53 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9817565 | 26.71495 | 215470.649 | 98.57 |
| ^3Ag | 2 | 1.3868541 | 37.73822 | 304379.291 | 99.57 |
| ^3Ag | 3 | 1.4696647 | 39.99161 | 322554.122 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2657104 | 7.23035 | 58316.697 | 94.70 |
| ^1B3u | 2 | 1.0712634 | 29.15056 | 235115.142 | 3.08 |
| ^1B3u | 3 | 1.3493290 | 36.71711 | 296143.472 | 88.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2097267 | 5.70695 | 46029.698 | 98.77 |
| ^3B3u | 2 | 1.0274606 | 27.95862 | 225501.530 | 6.69 |
| ^3B3u | 3 | 1.3079639 | 35.59151 | 287064.899 | 81.22 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2657104 | 7.23035 | 58316.697 | 94.70 |
| ^1B2u | 2 | 1.0712634 | 29.15056 | 235115.142 | 3.08 |
| ^1B2u | 3 | 1.3493290 | 36.71711 | 296143.472 | 88.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2097267 | 5.70695 | 46029.698 | 98.77 |
| ^3B2u | 2 | 1.0274606 | 27.95862 | 225501.530 | 6.69 |
| ^3B2u | 3 | 1.3079639 | 35.59151 | 287064.899 | 81.22 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5499158 | 14.96397 | 120692.575 | 0.06 |
| ^1B1g | 2 | 1.0786008 | 29.35022 | 236725.521 | 0.22 |
| ^1B1g | 3 | 1.5316028 | 41.67703 | 336147.953 | 98.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5242369 | 14.26521 | 115056.696 | 0.23 |
| ^3B1g | 2 | 1.0093024 | 27.46451 | 221516.260 | 0.70 |
| ^3B1g | 3 | 1.4696648 | 39.99161 | 322554.133 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6902702 | 18.78321 | 151496.786 | 95.36 |
| ^1B1u | 2 | 0.9785900 | 26.62879 | 214775.683 | 0.23 |
| ^1B1u | 3 | 1.0220430 | 27.81120 | 224312.509 | 5.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4104082 | 11.16778 | 90074.197 | 99.48 |
| ^3B1u | 2 | 0.6444084 | 17.53524 | 141431.288 | 0.28 |
| ^3B1u | 3 | 0.6478087 | 17.62777 | 142177.570 | 0.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4396277 | 11.96288 | 96487.133 | 86.82 |
| ^1B2g | 2 | 0.9192706 | 25.01462 | 201756.568 | 10.19 |
| ^1B2g | 3 | 1.4764620 | 40.17658 | 324045.957 | 11.57 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4092025 | 11.13497 | 89809.561 | 97.62 |
| ^3B2g | 2 | 0.8416824 | 22.90334 | 184727.937 | 19.62 |
| ^3B2g | 3 | 1.4451384 | 39.32422 | 317171.206 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4396277 | 11.96288 | 96487.133 | 86.82 |
| ^1B3g | 2 | 0.9192706 | 25.01462 | 201756.568 | 10.19 |
| ^1B3g | 3 | 1.4764620 | 40.17658 | 324045.957 | 11.57 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4092025 | 11.13497 | 89809.561 | 97.62 |
| ^3B3g | 2 | 0.8416824 | 22.90334 | 184727.937 | 19.62 |
| ^3B3g | 3 | 1.4451384 | 39.32422 | 317171.206 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6400818 | 17.41751 | 140481.726 | 0.07 |
| ^1Au | 2 | 0.9785933 | 26.62888 | 214776.402 | 0.23 |
| ^1Au | 3 | 1.3871282 | 37.74568 | 304439.440 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6444076 | 17.53522 | 141431.129 | 0.28 |
| ^3Au | 2 | 0.8894380 | 24.20284 | 195209.084 | 0.67 |
| ^3Au | 3 | 1.3439561 | 36.57090 | 294964.259 | 98.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5321966912
2 ^1Ag -198.5164262678
3 ^1Ag -198.0941128799
1 ^3Ag -198.1003564658
2 ^3Ag -197.6952588792
3 ^3Ag -197.6124482558
1 ^1B3u -198.8164025638
2 ^1B3u -198.0108495684
3 ^1B3u -197.7327840325
1 ^3B3u -198.8723862521
2 ^3B3u -198.0546524096
3 ^3B3u -197.7741490586
1 ^1B2u -198.8164025638
2 ^1B2u -198.0108495684
3 ^1B2u -197.7327840325
1 ^3B2u -198.8723862521
2 ^3B2u -198.0546524096
3 ^3B2u -197.7741490586
1 ^1B1g -198.5321971488
2 ^1B1g -198.0035121434
3 ^1B1g -197.5505102060
1 ^3B1g -198.5578761018
2 ^3B1g -198.0728106362
3 ^3B1g -197.6124482058
1 ^1B1u -198.3918428334
2 ^1B1u -198.1035229652
3 ^1B1u -198.0600699853
1 ^3B1u -198.6717047443
2 ^3B1u -198.4377046183
3 ^3B1u -198.4343043061
1 ^1B2g -198.6424852602
2 ^1B2g -198.1628424142
3 ^1B2g -197.6056509591
1 ^3B2g -198.6729105162
2 ^3B2g -198.2404305665
3 ^3B2g -197.6369746254
1 ^1B3g -198.6424852602
2 ^1B3g -198.1628424142
3 ^1B3g -197.6056509591
1 ^3B3g -198.6729105162
2 ^3B3g -198.2404305665
3 ^3B3g -197.6369746254
1 ^1Au -198.4420311395
2 ^1Au -198.1035196865
3 ^1Au -197.6949848205
1 ^3Au -198.4377053451
2 ^3Au -198.1926749503
3 ^3Au -197.7381569230
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1518.332 278.898
Date and time (Linux) : Wed Oct 9 10:06:36 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 19 seconds
Total wall time used in DALTON: 4 minutes 39 seconds
Date and time (Linux) : Wed Oct 9 10:06:36 2019
Host name : nazare078.cluster
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