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BSE-PES/Data/diatomics/F2/DZ/f2_f2-28.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:51:55 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 1.40000000 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 1.4000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
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: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.854771 0.000000 1.000000 0.000000
IC 20.854771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24233.26 MHz ( 0.808334 cm-1)
@ Nuclear repulsion energy : 28.928571428571 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
-26.385084 -1.755111 -0.795361
Huckel EHT eigenvalues for symmetry : 2
-0.791828
Huckel EHT eigenvalues for symmetry : 3
-0.791828
Huckel EHT eigenvalues for symmetry : 5
-26.384489 -1.469612 -0.580743
Huckel EHT eigenvalues for symmetry : 6
-0.668172
Huckel EHT eigenvalues for symmetry : 7
-0.668172
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:51:55 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.604384947 1.51D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.004858
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.672803514 2.77D-01 -6.84D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000605
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.676354463 7.34D-02 -3.55D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002332
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.676745927 2.39D-02 -3.91D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001665
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.676778540 3.49D-03 -3.26D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001852
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.676779163 1.66D-04 -6.23D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001830
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.676779165 8.93D-06 -1.34D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001831
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.676779165 1.16D-06 -3.98D-12 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001831
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.676779165 2.87D-07 -1.14D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.676779164579 2.87D-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 -26.43961564 -1.73592094 -0.71877999 1.49208229 1.71930303
3.51831152 3.88745998 7.56627484
2 B3u -0.79334475 1.29897898 3.73764560
3 B2u -0.79334475 1.29897898 3.73764560
4 B1g 3.88745998
5 B1u -26.43940456 -1.51603421 0.04643706 1.35996013 2.13609478
3.91966265 4.81143619 7.90049382
6 B2g -0.67440721 1.49690634 4.08201296
7 B3g -0.67440721 1.49690634 4.08201296
8 Au 3.91966265
E(LUMO) : 0.04643706 au (symmetry 5)
- E(HOMO) : -0.67440721 au (symmetry 6)
------------------------------------------
gap : 0.72084427 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.676779164579
@ Nuclear repulsion: 28.928571428571
@ Electronic energy: -227.605350593150
@ Final gradient norm: 0.000000286601
Date and time (Linux) : Wed Oct 9 09:51:55 2019
Host name : nazare014.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 0.7073 -0.0016 0.0076 -0.3202 0.1912 0.0105 0.0000
2 F :s 0.0017 0.6710 0.1721 -1.4209 0.8940 0.1339 0.0000
3 F :s -0.0001 -0.0183 0.0261 1.8519 -0.9445 0.0020 -0.0000
4 F :pz -0.0009 -0.0778 0.6344 -0.4849 -0.9155 -0.0872 0.0000
5 F :pz 0.0006 0.0071 0.0114 0.6280 0.9727 0.0357 -0.0000
6 F :dxx -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 0.3533
7 F :dyy -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 -0.3533
8 F :dzz -0.0006 0.0052 -0.0150 -0.0755 0.0743 -0.4260 0.0000
Orbital 8
1 F :s 0.3871
2 F :s 2.8453
3 F :s -0.8773
4 F :pz 0.0499
5 F :pz -0.0340
6 F :dxx -0.5808
7 F :dyy -0.5808
8 F :dzz -0.5491
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6850 -0.9437 -0.0415
2 F :px -0.0091 1.0846 0.0836
3 F :dxz -0.0088 -0.0160 0.7016
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6850 -0.9437 -0.0415
2 F :py -0.0091 1.0846 0.0836
3 F :dyz -0.0088 -0.0160 0.7016
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7065
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 0.0024 -0.0031 -0.1028 0.4812 0.0000 0.2091
2 F :s 0.0020 0.7342 -0.2019 -0.5599 1.8829 0.0000 0.7993
3 F :s -0.0012 0.0099 -0.1103 0.3796 -3.0108 -0.0000 -1.2851
4 F :pz -0.0007 0.0742 0.7244 -0.8594 -0.3318 -0.0000 -0.1426
5 F :pz 0.0011 -0.0164 0.1939 1.3747 1.1309 0.0000 0.6774
6 F :dxx -0.0003 -0.0002 -0.0015 -0.0278 0.0728 0.3538 0.2319
7 F :dyy -0.0003 -0.0002 -0.0015 -0.0278 0.0728 -0.3538 0.2319
8 F :dzz -0.0006 -0.0028 0.0057 -0.0259 0.1573 -0.0000 -0.4286
Orbital 8
1 F :s 0.3040
2 F :s 2.6010
3 F :s -0.2145
4 F :pz 0.0547
5 F :pz -0.3643
6 F :dxx -0.6218
7 F :dyy -0.6218
8 F :dzz -0.5423
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7408 -0.9239 0.0860
2 F :px 0.0003 1.3072 -0.1606
3 F :dxz -0.0006 0.0317 0.7160
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7408 -0.9239 0.0860
2 F :py 0.0003 1.3072 -0.1606
3 F :dyz -0.0006 0.0317 0.7160
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7077
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:51:55 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -199.0904196154439774
Iter. 1: Coupled cluster CC2 energy : -199.0904552483131909
Iter. 2: Coupled cluster CC2 energy : -199.0960169460401232
Iter. 3: Coupled cluster CC2 energy : -199.0970393027373575
Iter. 4: Coupled cluster CC2 energy : -199.0970341901251572
Iter. 5: Coupled cluster CC2 energy : -199.0970362854459950
Iter. 6: Coupled cluster CC2 energy : -199.0970370290245626
Iter. 7: Coupled cluster CC2 energy : -199.0970371879143954
Iter. 8: Coupled cluster CC2 energy : -199.0970371297816541
Iter. 9: Coupled cluster CC2 energy : -199.0970371284249723
CC2 energy converged to within 0.10D-07 is -199.097037128425
Final 2-norm of the CC vector function: 2.98260773D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6767791646
Total MP2 energy: -199.0904196154
Total CC2 energy: -199.0970371284
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.818
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9820695131 26.7234708416
2 1.4397464940 39.1774950127
3 1.4408063675 39.2063356370
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.114967615333853
@@ 1 2 -197.657290634443569
@@ 1 3 -197.656230760967873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7883 %
Double Excitation Contribution : 10.2117 %
||T1||/||T2|| : 2.9653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.942380 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.176802 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.204693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.189513
Printed all double excitations greater than 0.063911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2124 %
Double Excitation Contribution : 97.7876 %
||T1||/||T2|| : 0.1504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.104571 |
| 7 7 | 1 1 | 34 | | -0.104571 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.698857 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.698857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.029748
Printed all double excitations greater than 0.197775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9912 %
Double Excitation Contribution : 96.0088 %
||T1||/||T2|| : 0.2039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.094027 |
| 2 2 | 1 1 | 16 | | -0.096386 |
| 3 3 | 1 1 | 18 | | -0.096386 |
| 6 6 | 1 1 | 32 | | 0.074712 |
| 7 7 | 1 1 | 34 | | 0.074712 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.678845 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.678845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.039956
Printed all double excitations greater than 0.195968
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8894940024 24.2043630504
2 1.3669644034 37.1969935813
3 1.4416442054 39.2291343681
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.207543126073375
@@ 1 2 -197.730072725060950
@@ 1 3 -197.655392922990444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8523 %
Double Excitation Contribution (+/-): 0.2231 % / 0.9246 %
||T1||/||T2|| : 9.2808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.986829 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.054775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4613 %
Double Excitation Contribution (+/-): 0.2031 % / 0.3355 %
||T1||/||T2|| : 13.5881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.603021 |
| 3 3 | 1 1 | 18 | | 0.603021 |
| 6 6 | 1 1 | 32 | | 0.343291 |
| 7 7 | 1 1 | 34 | | 0.343291 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.024510 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.024510 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.032081 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.032081 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.015935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8473 %
Double Excitation Contribution (+/-): 0.4494 % / 0.7033 %
||T1||/||T2|| : 9.2604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.661237 |
| 3 3 | 1 1 | 18 | | -0.661237 |
| 6 6 | 1 1 | 32 | | 0.238477 |
| 7 7 | 1 1 | 34 | | -0.238477 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.039119 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.039119 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.043906 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.043906 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.024558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021472
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1469639870 3.9990935155
2 1.4221190035 38.6978265972
3 1.5785601056 42.9548055316
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.950073141416084
@@ 2 2 -197.674918124901694
@@ 2 3 -197.518477022840756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3383 %
Double Excitation Contribution : 4.6617 %
||T1||/||T2|| : 4.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.973009 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.165021 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.046844 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.044418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2308 %
Double Excitation Contribution : 7.7692 %
||T1||/||T2|| : 3.4455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.954352 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.134639 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.122466 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.112956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192074
Printed all double excitations greater than 0.055747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5259 %
Double Excitation Contribution : 67.4741 %
||T1||/||T2|| : 0.6943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.140392 |
| 1 2 | 2 1 | 8 | | 0.374679 |
| 2 1 | 1 3 | 5 | | 0.365770 |
| 5 6 | 1 1 | 17 | | -0.143038 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.810231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.114063
Printed all double excitations greater than 0.164285
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1002806838 2.7287762156
2 1.3919080573 37.8757449320
3 1.5621232339 42.5075355014
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.996756444630478
@@ 2 2 -197.705129071128141
@@ 2 3 -197.534913894508207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8003 %
Double Excitation Contribution (+/-): 0.2460 % / 0.9537 %
||T1||/||T2|| : 9.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.989430 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.068904 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027473 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.021963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6987 %
Double Excitation Contribution (+/-): 0.6994 % / 1.6019 %
||T1||/||T2|| : 6.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.961047 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (+) 571 | 0.030969 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.059839 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.059629 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.056849 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.047477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3161 %
Double Excitation Contribution (+/-): 0.3147 % / 38.3692 %
||T1||/||T2|| : 1.2590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.612727 |
| 2 1 | 1 3 | 5 | | 0.432620 |
| 5 6 | 1 1 | 17 | | 0.167909 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.613659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.156609
Printed all double excitations greater than 0.124393
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1469639870 3.9990935155
2 1.4221190035 38.6978265972
3 1.5785601056 42.9548055316
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.950073141416084
@@ 3 2 -197.674918124901694
@@ 3 3 -197.518477022840756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3383 %
Double Excitation Contribution : 4.6617 %
||T1||/||T2|| : 4.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.973009 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.165021 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.044418 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.046844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2308 %
Double Excitation Contribution : 7.7692 %
||T1||/||T2|| : 3.4455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.954352 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.134639 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.122466 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.112956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192074
Printed all double excitations greater than 0.055747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5259 %
Double Excitation Contribution : 67.4741 %
||T1||/||T2|| : 0.6943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.140392 |
| 1 3 | 2 1 | 9 | | 0.374679 |
| 3 1 | 1 3 | 5 | | 0.365770 |
| 5 7 | 1 1 | 18 | | -0.143038 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.810231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.114063
Printed all double excitations greater than 0.164285
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1002806838 2.7287762156
2 1.3919080573 37.8757449320
3 1.5621232339 42.5075355014
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.996756444630449
@@ 3 2 -197.705129071128141
@@ 3 3 -197.534913894508207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8003 %
Double Excitation Contribution (+/-): 0.2460 % / 0.9537 %
||T1||/||T2|| : 9.0749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.989430 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.068904 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.021963 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6987 %
Double Excitation Contribution (+/-): 0.6994 % / 1.6019 %
||T1||/||T2|| : 6.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.961047 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 606 | 0.030969 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.059839 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.059629 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.056849 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.047477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3161 %
Double Excitation Contribution (+/-): 0.3147 % / 38.3692 %
||T1||/||T2|| : 1.2590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.612727 |
| 3 1 | 1 3 | 5 | | 0.432620 |
| 5 7 | 1 1 | 18 | | 0.167909 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.613659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.156609
Printed all double excitations greater than 0.124393
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.421
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4397464689 39.1774943306
2 1.4853725009 40.4190418158
3 1.4926718012 40.6176658820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.657290659508931
@@ 4 2 -197.611664627565091
@@ 4 3 -197.604365327217835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1192 %
Double Excitation Contribution : 98.8808 %
||T1||/||T2|| : 0.1064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.074374 |
| 7 6 | 1 1 | 10 | | 0.074376 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.994101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.021158
Printed all double excitations greater than 0.198878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7000 %
Double Excitation Contribution : 5.3000 %
||T1||/||T2|| : 4.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.685180 |
| 3 2 | 1 1 | 4 | | 0.685134 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.063925 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.063929 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.118882 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.118874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.194628
Printed all double excitations greater than 0.046043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0441 %
Double Excitation Contribution : 6.9559 %
||T1||/||T2|| : 3.6574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.682044 |
| 3 2 | 1 1 | 4 | | 0.682006 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.076462 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.074459 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.074462 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.128635 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.128630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.192919
Printed all double excitations greater than 0.052748
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4396453615 39.1747430582
2 1.4416445056 39.2291425372
3 1.4847895443 40.4031787606
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.657391766912951
@@ 4 2 -197.655392622782358
@@ 4 3 -197.612247584136526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1116 %
Double Excitation Contribution (+/-): 0.0284 % / 94.8600 %
||T1||/||T2|| : 0.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.154550 |
| 7 6 | 1 1 | 10 | | 0.154521 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.973745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.045218
Printed all double excitations greater than 0.194821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8474 %
Double Excitation Contribution (+/-): 0.4494 % / 0.7032 %
||T1||/||T2|| : 9.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.661229 |
| 3 2 | 1 1 | 4 | | 0.661243 |
| 6 7 | 1 1 | 12 | | 0.238479 |
| 7 6 | 1 1 | 10 | | 0.238479 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.039119 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.039118 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.043904 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.043907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4897 %
Double Excitation Contribution (+/-): 0.9607 % / 1.5496 %
||T1||/||T2|| : 6.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695592 |
| 3 2 | 1 1 | 4 | | 0.695551 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.054919 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.054913 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.037406 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.032771 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.032767 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.060606 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.060613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031688
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5642633150 15.3543858613
2 1.1676202364 31.7725628644
3 1.3860602151 37.7166170515
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.532773813378867
@@ 5 2 -197.929416892009044
@@ 5 3 -197.710976913314397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1205 %
Double Excitation Contribution : 2.8795 %
||T1||/||T2|| : 5.8077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.957617 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.092555 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.048681 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.052708 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.035255 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.035255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1723 %
Double Excitation Contribution : 11.8277 %
||T1||/||T2|| : 2.7303
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 | | 0.917456 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.261066 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.107772 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.107772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.187800
Printed all double excitations greater than 0.068783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6715 %
Double Excitation Contribution : 5.3285 %
||T1||/||T2|| : 4.2151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.687549 |
| 3 7 | 1 1 | 35 | | -0.687549 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.105495 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.105495 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.070751 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.070751 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.048051 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.048051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046167
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2086535428 5.6777517197
2 1.0797747933 29.3821667609
3 1.2865482933 35.0087599131
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.888383585630692
@@ 5 2 -198.017262335118858
@@ 5 3 -197.810488835145662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6156 %
Double Excitation Contribution (+/-): 0.0985 % / 0.2859 %
||T1||/||T2|| : 16.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.992637 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014806 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.018805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199615
Printed all double excitations greater than 0.012400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8013 %
Double Excitation Contribution (+/-): 0.2146 % / 0.9841 %
||T1||/||T2|| : 9.0788
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 | | -0.980399 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.058214 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | -0.022066 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.024828 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.024828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8426 %
Double Excitation Contribution (+/-): 0.4737 % / 0.6836 %
||T1||/||T2|| : 9.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.668734 |
| 3 7 | 1 1 | 35 | | 0.668734 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.041876 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.041876 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.023407 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.023407 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.034788 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.034788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021516
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.316
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2534459457 6.8966150040
2 1.4609683524 39.7549711552
3 1.5390380263 41.8793550482
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.843591182757251
@@ 6 2 -197.636068776046159
@@ 6 3 -197.557999102096829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9076 %
Double Excitation Contribution : 6.0924 %
||T1||/||T2|| : 3.9260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.965965 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.198249 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.193812
Printed all double excitations greater than 0.049366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9439 %
Double Excitation Contribution : 69.0561 %
||T1||/||T2|| : 0.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.162571 |
| 1 6 | 2 1 | 19 | | 0.406684 |
| 5 2 | 1 1 | 7 | | -0.146104 |
| 5 2 | 2 1 | 8 | | 0.307623 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.827466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.111255
Printed all double excitations greater than 0.166200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9089 %
Double Excitation Contribution : 14.0911 %
||T1||/||T2|| : 2.4691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 8 | | 0.912274 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.231540 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.187595 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.125207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185374
Printed all double excitations greater than 0.075076
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2188286190 5.9546296276
2 1.4375050579 39.1165024348
3 1.4977530525 40.7559337630
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.878208509430948
@@ 6 2 -197.659532070505009
@@ 6 3 -197.599284075933667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5984 %
Double Excitation Contribution (+/-): 0.2389 % / 1.1626 %
||T1||/||T2|| : 8.3875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.988650 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.080775 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028062 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6785 %
Double Excitation Contribution (+/-): 0.1159 % / 31.2056 %
||T1||/||T2|| : 1.4808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.317085 |
| 1 6 | 2 1 | 19 | | 0.568110 |
| 5 2 | 2 1 | 8 | | 0.493492 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.555454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.165745
Printed all double excitations greater than 0.111931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6113 %
Double Excitation Contribution (+/-): 0.2944 % / 5.0943 %
||T1||/||T2|| : 4.1901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.605512 |
| 5 2 | 2 1 | 8 | | 0.713528 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.211348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.194537
Printed all double excitations greater than 0.046427
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.317
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2534459457 6.8966150040
2 1.4609683524 39.7549711552
3 1.5390380263 41.8793550482
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.843591182757251
@@ 7 2 -197.636068776046159
@@ 7 3 -197.557999102096829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9076 %
Double Excitation Contribution : 6.0924 %
||T1||/||T2|| : 3.9260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.965965 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.198249 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.193812
Printed all double excitations greater than 0.049366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9439 %
Double Excitation Contribution : 69.0561 %
||T1||/||T2|| : 0.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.162571 |
| 1 7 | 2 1 | 20 | | 0.406684 |
| 5 3 | 1 1 | 8 | | -0.146104 |
| 5 3 | 2 1 | 9 | | 0.307623 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.827466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.111255
Printed all double excitations greater than 0.166200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9089 %
Double Excitation Contribution : 14.0911 %
||T1||/||T2|| : 2.4691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 9 | | 0.912274 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.231540 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.187595 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.125207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185374
Printed all double excitations greater than 0.075076
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2188286190 5.9546296276
2 1.4375050579 39.1165024348
3 1.4977530525 40.7559337630
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.878208509430920
@@ 7 2 -197.659532070505009
@@ 7 3 -197.599284075933667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5984 %
Double Excitation Contribution (+/-): 0.2389 % / 1.1626 %
||T1||/||T2|| : 8.3875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.988650 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.080775 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028062 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6785 %
Double Excitation Contribution (+/-): 0.1159 % / 31.2056 %
||T1||/||T2|| : 1.4808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.317085 |
| 1 7 | 2 1 | 20 | | 0.568110 |
| 5 3 | 2 1 | 9 | | 0.493492 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.555454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.165745
Printed all double excitations greater than 0.111931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6113 %
Double Excitation Contribution (+/-): 0.2944 % / 5.0943 %
||T1||/||T2|| : 4.1901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.605512 |
| 5 3 | 2 1 | 9 | | 0.713528 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.211348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.194537
Printed all double excitations greater than 0.046427
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.637
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3792073501 37.5301411079
2 1.3860609029 37.7166357679
3 1.5599807830 42.4492364466
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.717829778357867
@@ 8 2 -197.710976225500332
@@ 8 3 -197.537056345417540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0169 %
Double Excitation Contribution : 4.9831 %
||T1||/||T2|| : 4.3667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.688113 |
| 3 6 | 1 1 | 10 | | 0.688140 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.103440 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.103436 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.068339 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.068337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.194953
Printed all double excitations greater than 0.044646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6716 %
Double Excitation Contribution : 5.3284 %
||T1||/||T2|| : 4.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.687527 |
| 3 6 | 1 1 | 10 | | 0.687572 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.105494 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.105488 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.070754 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.070750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0493 %
Double Excitation Contribution : 98.9507 %
||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 | 12 | | -0.039270 |
| 3 6 | 1 1 | 10 | | -0.039272 |
| 6 3 | 1 1 | 6 | | 0.060332 |
| 7 2 | 1 1 | 4 | | 0.060331 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702956 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.702951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.020487
Printed all double excitations greater than 0.198948
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3427392474 36.5377935538
2 1.3794284966 37.5361588122
3 1.5594054059 42.4335796399
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.754297881060040
@@ 8 2 -197.717608631785993
@@ 8 3 -197.537631722493273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3237 %
Double Excitation Contribution (+/-): 0.6758 % / 1.0005 %
||T1||/||T2|| : 7.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.693466 |
| 3 6 | 1 1 | 10 | | 0.693426 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.047326 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.047331 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.027922 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.029016 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.027927 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.029020 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.043495 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.043501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8324 %
Double Excitation Contribution (+/-): 0.8608 % / 1.3068 %
||T1||/||T2|| : 6.7182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.698121 |
| 3 6 | 1 1 | 10 | | 0.698175 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.052387 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.052389 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.033000 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.034546 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.032999 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.034546 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.048299 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.048301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7060 %
Double Excitation Contribution (+/-): 0.0359 % / 94.2581 %
||T1||/||T2|| : 0.2460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.162636 |
| 7 2 | 1 1 | 4 | | -0.162662 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.686378 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.686252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.047774
Printed all double excitations greater than 0.194210
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0970371284249723
Iter. 1: Coupled cluster CCSD energy : -199.0869605060958918
Iter. 2: Coupled cluster CCSD energy : -199.0957818413944267
Iter. 3: Coupled cluster CCSD energy : -199.0983606151561105
Iter. 4: Coupled cluster CCSD energy : -199.0987176441930728
Iter. 5: Coupled cluster CCSD energy : -199.0987871373643259
Iter. 6: Coupled cluster CCSD energy : -199.0987387604337471
Iter. 7: Coupled cluster CCSD energy : -199.0987468647580840
Iter. 8: Coupled cluster CCSD energy : -199.0987428656624445
Iter. 9: Coupled cluster CCSD energy : -199.0987422483578086
Iter. 10: Coupled cluster CCSD energy : -199.0987421298783602
Iter. 11: Coupled cluster CCSD energy : -199.0987420284027394
Iter. 12: Coupled cluster CCSD energy : -199.0987420272625741
CCSD energy converged to within 0.10D-07 is -199.098742027263
Final 2-norm of the CC vector function: 9.10624314D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6767791646
Total RSTAR energy: -199.0970371284
Total CCSD energy: -199.0987420273
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3887046549 10.5771917089
2 0.3942637570 10.7284625721
3 0.8135737749 22.1384685714
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.710037372354407
@@ 1 2 -198.704478270250576
@@ 1 3 -198.285168252383613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0607 %
Double Excitation Contribution : 99.9393 %
||T1||/||T2|| : 0.0246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.008040 |
| 3 3 | 1 1 | 18 | | 0.008040 |
| 6 6 | 1 1 | 32 | | 0.013995 |
| 6 6 | 2 1 | 33 | | 0.005837 |
| 7 7 | 1 1 | 34 | | -0.013995 |
| 7 7 | 2 1 | 35 | | -0.005837 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.597141 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.597141 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.362777 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.362777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.004926
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2175 %
Double Excitation Contribution : 99.7825 %
||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 | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.038987 |
| 6 6 | 1 1 | 32 | | 0.014056 |
| 7 7 | 1 1 | 34 | | 0.014056 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.588722 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.588722 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.374462 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.374462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.009327
Printed all double excitations greater than 0.199782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.1577 %
Double Excitation Contribution : 61.8423 %
||T1||/||T2|| : 0.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.604355 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.692835 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.190615 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.190615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.123544
Printed all double excitations greater than 0.157280
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8808592057 23.9693982809
2 1.3580216456 36.9536487626
3 1.4382824330 39.1376558880
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.217882821573653
@@ 1 2 -197.740720381709991
@@ 1 3 -197.660459594217087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3094 %
Double Excitation Contribution (+/-): 0.1388 % / 1.5518 %
||T1||/||T2|| : 7.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.983890 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.084378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198302
Printed all double excitations greater than 0.026005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1633 %
Double Excitation Contribution (+/-): 0.1158 % / 0.7209 %
||T1||/||T2|| : 10.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.579637 |
| 3 3 | 1 1 | 18 | | 0.579637 |
| 6 6 | 1 1 | 32 | | 0.379328 |
| 7 7 | 1 1 | 34 | | 0.379328 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.033051 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.033051 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.020805 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.032823 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.032823 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.020180 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.020180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9536 %
Double Excitation Contribution (+/-): 0.1361 % / 0.9103 %
||T1||/||T2|| : 9.7244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.619537 |
| 3 3 | 1 1 | 18 | | -0.619537 |
| 6 6 | 1 1 | 32 | | 0.332870 |
| 7 7 | 1 1 | 34 | | -0.332870 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.020816 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.036040 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.020816 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.036040 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.039785 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.039785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020459
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399509161 3.8082581485
2 0.8323960363 22.6506483585
3 1.2799434947 34.8290342014
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.958791111162071
@@ 2 2 -198.266345990967949
@@ 2 3 -197.818798532558304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5382 %
Double Excitation Contribution : 8.4618 %
||T1||/||T2|| : 3.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.953415 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.256777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.191351
Printed all double excitations greater than 0.058178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4244 %
Double Excitation Contribution : 92.5756 %
||T1||/||T2|| : 0.2832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.087602 |
| 5 6 | 1 1 | 17 | | -0.250116 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.924437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.054496
Printed all double excitations greater than 0.192432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1564 %
Double Excitation Contribution : 98.8436 %
||T1||/||T2|| : 0.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.072120 |
| 5 6 | 1 1 | 17 | | -0.048671 |
| 5 6 | 2 1 | 18 | | -0.030596 |
| 5 6 | 3 1 | 19 | | -0.045872 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.808152 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.538317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.021508
Printed all double excitations greater than 0.198840
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0973277034 2.6484215328
2 0.7701527288 20.9569218047
3 1.2161859619 33.0941034803
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.001414323814515
@@ 2 2 -198.328589298428454
@@ 2 3 -197.882556065351935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2808 %
Double Excitation Contribution (+/-): 0.1378 % / 1.5814 %
||T1||/||T2|| : 7.5609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986630 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.102675 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.028605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3100 %
Double Excitation Contribution (+/-): 1.5545 % / 82.1355 %
||T1||/||T2|| : 0.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.171499 |
| 5 6 | 1 1 | 17 | | 0.349501 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.877331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.080771
Printed all double excitations greater than 0.182964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0222 %
Double Excitation Contribution (+/-): 0.5919 % / 96.3859 %
||T1||/||T2|| : 0.1765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.101163 |
| 5 6 | 1 1 | 17 | | 0.085968 |
| 5 6 | 2 1 | 18 | | 0.042008 |
| 5 6 | 3 1 | 19 | | 0.089209 |
| 5 6 | 5 1 | 21 | | -0.040322 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.882943 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.386521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.034769
Printed all double excitations greater than 0.196955
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1399509161 3.8082581485
2 0.8323960363 22.6506483585
3 1.2799434947 34.8290342014
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.958791111162071
@@ 3 2 -198.266345990967949
@@ 3 3 -197.818798532558304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5382 %
Double Excitation Contribution : 8.4618 %
||T1||/||T2|| : 3.2891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.953415 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.256777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.191351
Printed all double excitations greater than 0.058178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4244 %
Double Excitation Contribution : 92.5756 %
||T1||/||T2|| : 0.2832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.087602 |
| 5 7 | 1 1 | 18 | | -0.250116 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.924437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.054496
Printed all double excitations greater than 0.192432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1564 %
Double Excitation Contribution : 98.8436 %
||T1||/||T2|| : 0.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.072120 |
| 5 7 | 1 1 | 18 | | -0.048671 |
| 5 7 | 2 1 | 19 | | -0.030596 |
| 5 7 | 3 1 | 20 | | -0.045872 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.808152 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.538317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.021508
Printed all double excitations greater than 0.198840
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0973277034 2.6484215328
2 0.7701527288 20.9569218047
3 1.2161859619 33.0941034803
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.001414323814487
@@ 3 2 -198.328589298428483
@@ 3 3 -197.882556065351935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2808 %
Double Excitation Contribution (+/-): 0.1378 % / 1.5814 %
||T1||/||T2|| : 7.5609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986630 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.102675 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.028605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3100 %
Double Excitation Contribution (+/-): 1.5545 % / 82.1355 %
||T1||/||T2|| : 0.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.171499 |
| 5 7 | 1 1 | 18 | | 0.349501 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.877331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.080771
Printed all double excitations greater than 0.182964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0222 %
Double Excitation Contribution (+/-): 0.5919 % / 96.3859 %
||T1||/||T2|| : 0.1765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.101163 |
| 5 7 | 1 1 | 18 | | 0.085968 |
| 5 7 | 2 1 | 19 | | 0.042008 |
| 5 7 | 3 1 | 20 | | 0.089209 |
| 5 7 | 5 1 | 22 | | -0.040322 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.882943 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.386521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.034769
Printed all double excitations greater than 0.196955
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3887043334 10.5771829609
2 0.9086111468 24.7245670133
3 1.4941465226 40.6577950914
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.710037693837592
@@ 4 2 -198.190130880454205
@@ 4 3 -197.604595504702502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0307 %
Double Excitation Contribution : 99.9693 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.005716 |
| 3 2 | 1 1 | 4 | | -0.005716 |
| 6 7 | 1 1 | 12 | | 0.009950 |
| 6 7 | 2 1 | 13 | | 0.004149 |
| 7 6 | 1 1 | 10 | | 0.009950 |
| 7 6 | 2 1 | 11 | | 0.004149 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.849105 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.515850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.003502
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1473 %
Double Excitation Contribution : 99.8527 %
||T1||/||T2|| : 0.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.022075 |
| 3 2 | 1 1 | 4 | | 0.022075 |
| 6 7 | 1 1 | 12 | | 0.014498 |
| 7 6 | 1 1 | 10 | | 0.014498 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.499607 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.007675
Printed all double excitations greater than 0.199853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2056 %
Double Excitation Contribution : 3.7944 %
||T1||/||T2|| : 5.0354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.648784 |
| 3 2 | 1 1 | 4 | | 0.648784 |
| 6 7 | 1 1 | 12 | | -0.245154 |
| 7 6 | 1 1 | 10 | | 0.245154 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.048171 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.048171 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.099555 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.099555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196169
Printed all double excitations greater than 0.038958
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3792100047 10.3188291347
2 0.8265392670 22.4912775601
3 1.4382824330 39.1376558878
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.719532022542921
@@ 4 2 -198.272202760221433
@@ 4 3 -197.660459594227717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1209 %
Double Excitation Contribution (+/-): 0.0402 % / 99.8389 %
||T1||/||T2|| : 0.0348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.009622 |
| 3 2 | 1 1 | 4 | | -0.009622 |
| 6 7 | 1 1 | 12 | | -0.020576 |
| 6 7 | 2 1 | 13 | | -0.008602 |
| 7 6 | 1 1 | 10 | | 0.020576 |
| 7 6 | 2 1 | 11 | | 0.008602 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.872094 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.473613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.006954
Printed all double excitations greater than 0.199879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5056 %
Double Excitation Contribution (+/-): 0.0671 % / 99.4273 %
||T1||/||T2|| : 0.0713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.041511 |
| 3 2 | 1 1 | 4 | | 0.041511 |
| 6 7 | 1 1 | 12 | | -0.025582 |
| 7 6 | 1 1 | 10 | | 0.025582 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.456068 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.857887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.014222
Printed all double excitations greater than 0.199494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9536 %
Double Excitation Contribution (+/-): 0.1361 % / 0.9103 %
||T1||/||T2|| : 9.7244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.619537 |
| 3 2 | 1 1 | 4 | | 0.619537 |
| 6 7 | 1 1 | 12 | | 0.332870 |
| 7 6 | 1 1 | 10 | | 0.332870 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.020816 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.036040 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.020816 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.036040 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.039785 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.039785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020459
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5635281660 15.3343814368
2 0.8774561501 23.8767964278
3 0.9083590554 24.7177072584
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.535213861311945
@@ 5 2 -198.221285877162160
@@ 5 3 -198.190382971812767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4625 %
Double Excitation Contribution : 5.5375 %
||T1||/||T2|| : 4.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.941848 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.138670 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.077729 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.081443 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.081443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1551 %
Double Excitation Contribution : 99.8449 %
||T1||/||T2|| : 0.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.022789 |
| 3 7 | 1 1 | 35 | | 0.022789 |
| 6 2 | 1 1 | 19 | | -0.014752 |
| 7 3 | 1 1 | 21 | | 0.014752 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.687407 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.687407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.007877
Printed all double excitations greater than 0.199845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6818 %
Double Excitation Contribution : 92.3182 %
||T1||/||T2|| : 0.2885
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 | | -0.267991 |
| 5 1 | 1 3 | 13 | | -0.055782 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.648178 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.648178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.055432
Printed all double excitations greater than 0.192165
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1994567362 5.4274938822
2 0.4189641870 11.4005954619
3 1.0636361075 28.9430107807
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.899285291056202
@@ 5 2 -198.679777840291933
@@ 5 3 -198.035105919764135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5728 %
Double Excitation Contribution (+/-): 0.0906 % / 0.3366 %
||T1||/||T2|| : 15.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.992218 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.013176 |
| 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199572
Printed all double excitations greater than 0.013073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3319 %
Double Excitation Contribution (+/-): 0.0390 % / 99.6291 %
||T1||/||T2|| : 0.0577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.019330 |
| 3 7 | 1 1 | 35 | | 0.019330 |
| 5 1 | 1 2 | 7 | | 0.021079 |
| 5 1 | 1 3 | 13 | | 0.039261 |
| 6 2 | 1 1 | 19 | | -0.013956 |
| 7 3 | 1 1 | 21 | | -0.013956 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.702018 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.702018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.011522
Printed all double excitations greater than 0.199668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3460 %
Double Excitation Contribution (+/-): 0.1143 % / 2.5398 %
||T1||/||T2|| : 6.0563
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 | | -0.973740 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.129324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197328
Printed all double excitations greater than 0.032582
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2283854516 6.2146842718
2 0.7462129024 20.3054859884
3 1.2690509063 34.5326317934
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.870356575650135
@@ 6 2 -198.352529124906738
@@ 6 3 -197.829691120961400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6394 %
Double Excitation Contribution : 15.3606 %
||T1||/||T2|| : 2.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.917067 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.364702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.183999
Printed all double excitations greater than 0.078385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0256 %
Double Excitation Contribution : 84.9744 %
||T1||/||T2|| : 0.4205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.092655 |
| 5 2 | 1 1 | 7 | | -0.371330 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.891748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.077526
Printed all double excitations greater than 0.184363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3900 %
Double Excitation Contribution : 98.6100 %
||T1||/||T2|| : 0.1187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.096769 |
| 5 2 | 1 1 | 7 | | -0.046003 |
| 5 2 | 3 1 | 9 | | -0.033094 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.677939 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.709516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.023580
Printed all double excitations greater than 0.198605
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2078044769 5.6546474612
2 0.6661638124 18.1272394447
3 1.2915735327 35.1455036342
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.890937550371518
@@ 6 2 -198.432578214909853
@@ 6 3 -197.807168494545778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1038 %
Double Excitation Contribution (+/-): 0.1138 % / 2.7824 %
||T1||/||T2|| : 5.7903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.981124 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.151087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0890 %
Double Excitation Contribution (+/-): 1.1581 % / 68.7529 %
||T1||/||T2|| : 0.6560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.176606 |
| 5 2 | 1 1 | 7 | | -0.510158 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.803759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.109707
Printed all double excitations greater than 0.167226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2769 %
Double Excitation Contribution (+/-): 0.6530 % / 94.0702 %
||T1||/||T2|| : 0.2360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.055615 |
| 1 6 | 2 1 | 19 | | 0.193052 |
| 5 2 | 2 1 | 8 | | -0.053441 |
| 5 2 | 3 1 | 9 | | -0.066065 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.631375 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.718693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.045943
Printed all double excitations greater than 0.194652
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2283854516 6.2146842718
2 0.7462129024 20.3054859884
3 1.2690509063 34.5326317934
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.870356575650135
@@ 7 2 -198.352529124906738
@@ 7 3 -197.829691120961400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6394 %
Double Excitation Contribution : 15.3606 %
||T1||/||T2|| : 2.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.917067 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.364702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.183999
Printed all double excitations greater than 0.078385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0256 %
Double Excitation Contribution : 84.9744 %
||T1||/||T2|| : 0.4205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.092655 |
| 5 3 | 1 1 | 8 | | -0.371330 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.891748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.077526
Printed all double excitations greater than 0.184363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3900 %
Double Excitation Contribution : 98.6100 %
||T1||/||T2|| : 0.1187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.096769 |
| 5 3 | 1 1 | 8 | | -0.046003 |
| 5 3 | 3 1 | 10 | | -0.033094 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.677939 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.709516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.023580
Printed all double excitations greater than 0.198605
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2078044769 5.6546474612
2 0.6661638124 18.1272394447
3 1.2915735327 35.1455036342
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.890937550371518
@@ 7 2 -198.432578214909853
@@ 7 3 -197.807168494545778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1038 %
Double Excitation Contribution (+/-): 0.1138 % / 2.7824 %
||T1||/||T2|| : 5.7903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.981124 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.151087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0890 %
Double Excitation Contribution (+/-): 1.1581 % / 68.7529 %
||T1||/||T2|| : 0.6560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.176606 |
| 5 3 | 1 1 | 8 | | -0.510158 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.803759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.109707
Printed all double excitations greater than 0.167226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2769 %
Double Excitation Contribution (+/-): 0.6530 % / 94.0702 %
||T1||/||T2|| : 0.2360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.055615 |
| 1 7 | 2 1 | 20 | | 0.193052 |
| 5 3 | 2 1 | 9 | | -0.053441 |
| 5 3 | 3 1 | 10 | | -0.066065 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.631375 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.718693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.045943
Printed all double excitations greater than 0.194652
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4145968522 11.2817542377
2 0.8774561763 23.8767971395
3 1.3961080414 37.9900323137
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.684145175053544
@@ 8 2 -198.221285851006911
@@ 8 3 -197.702633985843278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0332 %
Double Excitation Contribution : 99.9668 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.009695 |
| 3 6 | 1 1 | 10 | | -0.009695 |
| 6 3 | 1 1 | 6 | | -0.007090 |
| 7 2 | 1 1 | 4 | | 0.007090 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703279 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.003645
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1552 %
Double Excitation Contribution : 99.8448 %
||T1||/||T2|| : 0.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.022790 |
| 3 6 | 1 1 | 10 | | 0.022790 |
| 6 3 | 1 1 | 6 | | 0.014757 |
| 7 2 | 1 1 | 4 | | 0.014757 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.687406 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.687406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.007878
Printed all double excitations greater than 0.199845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2560 %
Double Excitation Contribution : 3.7440 %
||T1||/||T2|| : 5.0704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.685344 |
| 3 6 | 1 1 | 10 | | 0.685344 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.091244 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.091244 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.042917 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.042917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196220
Printed all double excitations greater than 0.038699
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4171078714 11.3500825467
2 0.7886530184 21.4603402913
3 1.3530341928 36.8179332708
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.681634155823303
@@ 8 2 -198.310089008887587
@@ 8 3 -197.745707834412912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1317 %
Double Excitation Contribution (+/-): 0.0390 % / 99.8293 %
||T1||/||T2|| : 0.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.019249 |
| 3 6 | 1 1 | 10 | | 0.019249 |
| 6 3 | 1 1 | 6 | | -0.014076 |
| 7 2 | 1 1 | 4 | | -0.014076 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702801 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.007258
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5164 %
Double Excitation Contribution (+/-): 0.0687 % / 99.4149 %
||T1||/||T2|| : 0.0720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.040936 |
| 3 6 | 1 1 | 10 | | -0.040936 |
| 6 3 | 1 1 | 6 | | 0.027496 |
| 7 2 | 1 1 | 4 | | -0.027496 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.685906 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.014372
Printed all double excitations greater than 0.199483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8563 %
Double Excitation Contribution (+/-): 0.2848 % / 0.8589 %
||T1||/||T2|| : 9.2972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.683549 |
| 3 6 | 1 1 | 10 | | 0.683549 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.042440 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.042440 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.028668 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.028668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021388
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0987420272625741
Iter. 1: Coupled cluster CC3 energy : -199.1090235332826524
Iter. 2: Coupled cluster CC3 energy : -199.1083762815903526
Iter. 3: Coupled cluster CC3 energy : -199.1095328543329970
Iter. 4: Coupled cluster CC3 energy : -199.1096465044928436
Iter. 5: Coupled cluster CC3 energy : -199.1096050292065058
Iter. 6: Coupled cluster CC3 energy : -199.1096248491711833
Iter. 7: Coupled cluster CC3 energy : -199.1096209328927671
Iter. 8: Coupled cluster CC3 energy : -199.1096218729021814
Iter. 9: Coupled cluster CC3 energy : -199.1096215746790676
Iter. 10: Coupled cluster CC3 energy : -199.1096214093053618
Iter. 11: Coupled cluster CC3 energy : -199.1096214146561181
CC3 energy converged to within 0.10D-07 is -199.109621414656
Final 2-norm of the CC vector function: 8.81302620D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6767791646
Total RSTAR energy: -199.0987420273
Total CC3 energy: -199.1096214147
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.813574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2757581743 7.5037616302
2 0.2851961674 7.7605824852
3 0.7092940517 19.3008729590
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.833863240346886
@@ 1 2 -198.824425247295835
@@ 1 3 -198.400327362941567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0471 %
Double Excitation Contribution : 99.9529 %
||T1||/||T2|| : 0.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006601 |
| 3 3 | 1 1 | 18 | | 0.006601 |
| 6 6 | 1 1 | 32 | | 0.012278 |
| 6 6 | 2 1 | 33 | | 0.005852 |
| 7 7 | 1 1 | 34 | | -0.012278 |
| 7 7 | 2 1 | 35 | | -0.005852 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.616167 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.616167 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.329882 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.329882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.004338
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1677 %
Double Excitation Contribution : 99.8323 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.034049 |
| 6 6 | 1 1 | 32 | | 0.012358 |
| 7 7 | 1 1 | 34 | | 0.012358 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.600481 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.600481 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.355389 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.355389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.008189
Printed all double excitations greater than 0.199832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3419 %
Double Excitation Contribution : 81.6581 %
||T1||/||T2|| : 0.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.415205 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.199246 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.199246 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.626242 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.383867 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.383867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.085655
Printed all double excitations greater than 0.180730
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= 0.709294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278132 7.568365
2 0.287420 7.821106
3 0.712601 19.390865
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= 0.712601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278060 7.566389
2 0.287351 7.819228
3 0.712504 19.388209
Converged root to diff. 0.000098 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.397117815777193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0473 %
Double Excitation Contribution : 99.9527 %
||T1||/||T2|| : 0.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006639 |
| 3 3 | 1 1 | 18 | | 0.006639 |
| 6 6 | 1 1 | 32 | | 0.012318 |
| 6 6 | 2 1 | 33 | | 0.005845 |
| 7 7 | 1 1 | 34 | | -0.012318 |
| 7 7 | 2 1 | 35 | | -0.005845 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.615356 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.615356 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.331367 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.331367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.004352
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1678 %
Double Excitation Contribution : 99.8322 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.034032 |
| 6 6 | 1 1 | 32 | | 0.012396 |
| 7 7 | 1 1 | 34 | | 0.012396 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.599946 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.599946 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.356297 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.356297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.008193
Printed all double excitations greater than 0.199832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8328 %
Double Excitation Contribution : 81.1672 %
||T1||/||T2|| : 0.4817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.420749 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.195635 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.195635 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.633146 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.376757 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.376757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.086794
Printed all double excitations greater than 0.180186
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= 0.287351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286730 7.802312
2 0.295524 8.041626
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= 0.295524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286576 7.798124
2 0.295379 8.037667
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= 0.295379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286578 7.798197
2 0.295381 8.037737
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 -198.814240015290039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0484 %
Double Excitation Contribution : 99.9516 %
||T1||/||T2|| : 0.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006777 |
| 3 3 | 1 1 | 18 | | 0.006777 |
| 6 6 | 1 1 | 32 | | 0.012461 |
| 6 6 | 2 1 | 33 | | 0.005824 |
| 7 7 | 1 1 | 34 | | -0.012461 |
| 7 7 | 2 1 | 35 | | -0.005824 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.612682 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.612682 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.336206 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.336206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.004401
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1688 %
Double Excitation Contribution : 99.8312 %
||T1||/||T2|| : 0.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.034028 |
| 6 6 | 1 1 | 32 | | 0.012521 |
| 7 7 | 1 1 | 34 | | 0.012521 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.598138 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.598138 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.359344 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.359344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.008216
Printed all double excitations greater than 0.199831
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286744 7.802701
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286741 7.802617
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.822880492191246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0484 %
Double Excitation Contribution : 99.9516 %
||T1||/||T2|| : 0.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006776 |
| 3 3 | 1 1 | 18 | | 0.006776 |
| 6 6 | 1 1 | 32 | | 0.012461 |
| 6 6 | 2 1 | 33 | | 0.005824 |
| 7 7 | 1 1 | 34 | | -0.012461 |
| 7 7 | 2 1 | 35 | | -0.005824 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.612667 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.612667 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.336229 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.336229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.004401
Printed all double excitations greater than 0.199952
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.438282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8794293777 23.9304906818
2 1.3522437050 36.7964230031
3 1.4313275128 38.9484028801
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.230192036967026
@@ 1 2 -197.757377709625331
@@ 1 3 -197.678293901890726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9358 %
Double Excitation Contribution (+/-): 0.1415 % / 1.9227 %
||T1||/||T2|| : 6.8879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982043 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.099474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5715 %
Double Excitation Contribution (+/-): 0.1558 % / 1.2727 %
||T1||/||T2|| : 8.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.578802 |
| 3 3 | 1 1 | 18 | | 0.578802 |
| 6 6 | 1 1 | 32 | | 0.377855 |
| 7 7 | 1 1 | 34 | | 0.377855 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.047830 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.047830 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.039484 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.040623 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.040623 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.026920 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.026920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2871 %
Double Excitation Contribution (+/-): 0.2091 % / 1.5038 %
||T1||/||T2|| : 7.5750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.618653 |
| 3 3 | 1 1 | 18 | | -0.618653 |
| 6 6 | 1 1 | 32 | | 0.329491 |
| 7 7 | 1 1 | 34 | | -0.329491 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.027218 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.052017 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.027218 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.052017 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.052111 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.052111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026175
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= 1.431328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879432 23.930569
2 1.352248 36.796540
3 1.431338 38.948682
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.678283645854293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9358 %
Double Excitation Contribution (+/-): 0.1415 % / 1.9227 %
||T1||/||T2|| : 6.8880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982043 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.099473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5715 %
Double Excitation Contribution (+/-): 0.1558 % / 1.2727 %
||T1||/||T2|| : 8.3070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.578802 |
| 3 3 | 1 1 | 18 | | 0.578802 |
| 6 6 | 1 1 | 32 | | 0.377855 |
| 7 7 | 1 1 | 34 | | 0.377855 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.047830 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.047830 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.039484 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.040623 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.040623 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.026920 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.026920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.2089 % / 1.5033 %
||T1||/||T2|| : 7.5765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.618666 |
| 3 3 | 1 1 | 18 | | -0.618666 |
| 6 6 | 1 1 | 32 | | 0.329471 |
| 7 7 | 1 1 | 34 | | -0.329471 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.027204 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.052013 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.027204 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.052013 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.052098 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.052098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
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= 1.352248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879593 23.934948
2 1.352390 36.800397
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= 1.352390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879593 23.934947
2 1.352390 36.800395
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.757231742012266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9431 %
Double Excitation Contribution (+/-): 0.1413 % / 1.9155 %
||T1||/||T2|| : 6.9005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982078 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.099221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197932
Printed all double excitations greater than 0.028684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.8004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5882 %
Double Excitation Contribution (+/-): 0.1541 % / 1.2577 %
||T1||/||T2|| : 8.3567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.578845 |
| 3 3 | 1 1 | 18 | | 0.578845 |
| 6 6 | 1 1 | 32 | | 0.377878 |
| 7 7 | 1 1 | 34 | | 0.377878 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.047536 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.047536 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.038969 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.040399 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.040399 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.026799 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.026799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023763
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.880418 23.957396
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.880418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.880418 23.957388
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 -198.229203588195446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9809 %
Double Excitation Contribution (+/-): 0.1409 % / 1.8782 %
||T1||/||T2|| : 6.9661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982256 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.097834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028419
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.279943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1343065361 3.6546667553
2 0.7081396109 19.2694590271
3 1.1526982617 31.3665152768
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.975314878570288
@@ 2 2 -198.401481803732906
@@ 2 3 -197.956923152973815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2419 %
Double Excitation Contribution : 11.7581 %
||T1||/||T2|| : 2.7395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.936040 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.312654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.187874
Printed all double excitations greater than 0.068580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7832 %
Double Excitation Contribution : 91.2168 %
||T1||/||T2|| : 0.3103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.078077 |
| 5 6 | 1 1 | 17 | | -0.282431 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.923154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.059273
Printed all double excitations greater than 0.191015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8468 %
Double Excitation Contribution : 99.1532 %
||T1||/||T2|| : 0.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.057451 |
| 5 6 | 1 1 | 17 | | -0.048694 |
| 5 6 | 2 1 | 18 | | -0.025834 |
| 5 6 | 3 1 | 19 | | -0.038411 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.829122 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.512567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.018405
Printed all double excitations greater than 0.199151
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= 1.152698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134636 3.663625
2 0.712186 19.379555
3 1.155947 31.454914
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= 1.155947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134628 3.663417
2 0.712086 19.376845
3 1.155865 31.452699
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.953755945093462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3589 %
Double Excitation Contribution : 11.6411 %
||T1||/||T2|| : 2.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.936665 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.310858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.187999
Printed all double excitations greater than 0.068238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7687 %
Double Excitation Contribution : 91.2313 %
||T1||/||T2|| : 0.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.078356 |
| 5 6 | 1 1 | 17 | | -0.281979 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.922837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.059224
Printed all double excitations greater than 0.191030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8539 %
Double Excitation Contribution : 99.1461 %
||T1||/||T2|| : 0.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.057884 |
| 5 6 | 1 1 | 17 | | -0.048993 |
| 5 6 | 2 1 | 18 | | -0.025397 |
| 5 6 | 3 1 | 19 | | -0.038538 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.828135 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.513770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.018482
Printed all double excitations greater than 0.199144
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135686 3.692195
2 0.724136 19.704740
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.724136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135658 3.691437
2 0.723846 19.696864
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.723846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135658 3.691453
2 0.723854 19.697060
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.385767765586223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7008 %
Double Excitation Contribution : 11.2992 %
||T1||/||T2|| : 2.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.938488 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.305545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.188362
Printed all double excitations greater than 0.067229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7085 %
Double Excitation Contribution : 91.2915 %
||T1||/||T2|| : 0.3089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.079219 |
| 5 6 | 1 1 | 17 | | -0.280317 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.922064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.059020
Printed all double excitations greater than 0.191093
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136864 3.724258
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136862 3.724200
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.972759572522250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0522 %
Double Excitation Contribution : 10.9478 %
||T1||/||T2|| : 2.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.940358 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.299992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.188735
Printed all double excitations greater than 0.066175
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.216186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0954779086 2.5980860533
2 0.6430298787 17.4977330889
3 1.0801136524 29.3913875850
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.014143506098378
@@ 2 2 -198.466591535914063
@@ 2 3 -198.029507762288119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6874 %
Double Excitation Contribution (+/-): 0.1376 % / 2.1750 %
||T1||/||T2|| : 6.4993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.983606 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.126558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8326 %
Double Excitation Contribution (+/-): 1.4309 % / 80.7365 %
||T1||/||T2|| : 0.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.148874 |
| 5 6 | 1 1 | 17 | | 0.388587 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.877083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.084457
Printed all double excitations greater than 0.181292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2926 %
Double Excitation Contribution (+/-): 0.4980 % / 97.2094 %
||T1||/||T2|| : 0.1532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.071149 |
| 5 6 | 1 1 | 17 | | 0.085792 |
| 5 6 | 2 1 | 18 | | 0.049133 |
| 5 6 | 3 1 | 19 | | 0.075730 |
| 5 6 | 5 1 | 21 | | -0.036846 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.920842 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.308269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.030283
Printed all double excitations greater than 0.197694
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= 1.080114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095723 2.604743
2 0.647405 17.616778
3 1.084150 29.501213
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= 1.084150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095716 2.604574
2 0.647279 17.613353
3 1.084032 29.498023
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= 1.084032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095716 2.604576
2 0.647282 17.613448
3 1.084036 29.498113
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.025585681431096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7104 %
Double Excitation Contribution (+/-): 0.1375 % / 2.1521 %
||T1||/||T2|| : 6.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.983726 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.125727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8646 %
Double Excitation Contribution (+/-): 1.4372 % / 80.6983 %
||T1||/||T2|| : 0.4664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.149621 |
| 5 6 | 1 1 | 17 | | 0.388440 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.876462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.084533
Printed all double excitations greater than 0.181257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3105 %
Double Excitation Contribution (+/-): 0.5026 % / 97.1868 %
||T1||/||T2|| : 0.1538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.072332 |
| 5 6 | 1 1 | 17 | | 0.086282 |
| 5 6 | 2 1 | 18 | | 0.047909 |
| 5 6 | 3 1 | 19 | | 0.075997 |
| 5 6 | 5 1 | 21 | | -0.036905 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.919173 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.312245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.030401
Printed all double excitations greater than 0.197676
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096447 2.624448
2 0.659303 17.940550
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096431 2.624011
2 0.659007 17.932498
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096431 2.624016
2 0.659014 17.932690
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.450607174444514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7726 %
Double Excitation Contribution (+/-): 0.1373 % / 2.0901 %
||T1||/||T2|| : 6.6253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984047 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.123464 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9069 %
Double Excitation Contribution (+/-): 1.4537 % / 80.6395 %
||T1||/||T2|| : 0.4670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.151716 |
| 5 6 | 1 1 | 17 | | 0.387423 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.875066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.084633
Printed all double excitations greater than 0.181211
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097256 2.646465
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097256 2.646464
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 -199.012365658953513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8347 %
Double Excitation Contribution (+/-): 0.1370 % / 2.0282 %
||T1||/||T2|| : 6.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984371 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.121159 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029430
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.279943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1343065361 3.6546667553
2 0.7081396109 19.2694590271
3 1.1526982617 31.3665152768
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.975314878570259
@@ 3 2 -198.401481803732878
@@ 3 3 -197.956923152973815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2419 %
Double Excitation Contribution : 11.7581 %
||T1||/||T2|| : 2.7395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.936040 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.312654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.187874
Printed all double excitations greater than 0.068580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7832 %
Double Excitation Contribution : 91.2168 %
||T1||/||T2|| : 0.3103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.078077 |
| 5 7 | 1 1 | 18 | | -0.282431 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.923154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.059273
Printed all double excitations greater than 0.191015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8468 %
Double Excitation Contribution : 99.1532 %
||T1||/||T2|| : 0.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.057451 |
| 5 7 | 1 1 | 18 | | -0.048694 |
| 5 7 | 2 1 | 19 | | -0.025834 |
| 5 7 | 3 1 | 20 | | -0.038411 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.829122 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.512567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.018405
Printed all double excitations greater than 0.199151
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= 1.152698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134636 3.663625
2 0.712186 19.379555
3 1.155947 31.454914
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= 1.155947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134628 3.663417
2 0.712086 19.376845
3 1.155865 31.452699
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.953755945093462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3589 %
Double Excitation Contribution : 11.6411 %
||T1||/||T2|| : 2.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.936665 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.310858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.187999
Printed all double excitations greater than 0.068238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7687 %
Double Excitation Contribution : 91.2313 %
||T1||/||T2|| : 0.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.078356 |
| 5 7 | 1 1 | 18 | | -0.281979 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.922837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.059224
Printed all double excitations greater than 0.191030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8539 %
Double Excitation Contribution : 99.1461 %
||T1||/||T2|| : 0.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.057884 |
| 5 7 | 1 1 | 18 | | -0.048993 |
| 5 7 | 2 1 | 19 | | -0.025397 |
| 5 7 | 3 1 | 20 | | -0.038538 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.828135 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.513770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.018482
Printed all double excitations greater than 0.199144
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135686 3.692195
2 0.724136 19.704740
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.724136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135658 3.691437
2 0.723846 19.696864
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.723846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135658 3.691453
2 0.723854 19.697060
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.385767765586223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7008 %
Double Excitation Contribution : 11.2992 %
||T1||/||T2|| : 2.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.938488 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.305545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.188362
Printed all double excitations greater than 0.067229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7085 %
Double Excitation Contribution : 91.2915 %
||T1||/||T2|| : 0.3089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.079219 |
| 5 7 | 1 1 | 18 | | -0.280317 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.922064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.059020
Printed all double excitations greater than 0.191093
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136864 3.724258
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136862 3.724200
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.972759572522250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0522 %
Double Excitation Contribution : 10.9478 %
||T1||/||T2|| : 2.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.940358 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.299992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.188735
Printed all double excitations greater than 0.066175
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.216186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0954779086 2.5980860533
2 0.6430298787 17.4977330889
3 1.0801136524 29.3913875850
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.014143506098350
@@ 3 2 -198.466591535914063
@@ 3 3 -198.029507762288119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6874 %
Double Excitation Contribution (+/-): 0.1376 % / 2.1750 %
||T1||/||T2|| : 6.4993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.983606 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.126558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8326 %
Double Excitation Contribution (+/-): 1.4309 % / 80.7365 %
||T1||/||T2|| : 0.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.148874 |
| 5 7 | 1 1 | 18 | | 0.388587 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.877083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.084457
Printed all double excitations greater than 0.181292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2926 %
Double Excitation Contribution (+/-): 0.4980 % / 97.2094 %
||T1||/||T2|| : 0.1532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.071149 |
| 5 7 | 1 1 | 18 | | 0.085792 |
| 5 7 | 2 1 | 19 | | 0.049133 |
| 5 7 | 3 1 | 20 | | 0.075730 |
| 5 7 | 5 1 | 22 | | -0.036846 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.920842 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.308269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.030283
Printed all double excitations greater than 0.197694
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= 1.080114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095723 2.604743
2 0.647405 17.616778
3 1.084150 29.501213
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= 1.084150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095716 2.604574
2 0.647279 17.613353
3 1.084032 29.498023
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= 1.084032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095716 2.604576
2 0.647282 17.613448
3 1.084036 29.498113
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.025585681431096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7104 %
Double Excitation Contribution (+/-): 0.1375 % / 2.1521 %
||T1||/||T2|| : 6.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.983726 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.125727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8646 %
Double Excitation Contribution (+/-): 1.4372 % / 80.6983 %
||T1||/||T2|| : 0.4664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.149621 |
| 5 7 | 1 1 | 18 | | 0.388440 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.876462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.084533
Printed all double excitations greater than 0.181257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3105 %
Double Excitation Contribution (+/-): 0.5026 % / 97.1868 %
||T1||/||T2|| : 0.1538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.072332 |
| 5 7 | 1 1 | 18 | | 0.086282 |
| 5 7 | 2 1 | 19 | | 0.047909 |
| 5 7 | 3 1 | 20 | | 0.075997 |
| 5 7 | 5 1 | 22 | | -0.036905 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.919173 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.312245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.030401
Printed all double excitations greater than 0.197676
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096447 2.624448
2 0.659303 17.940550
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096431 2.624011
2 0.659007 17.932498
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096431 2.624016
2 0.659014 17.932690
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.450607174444514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7726 %
Double Excitation Contribution (+/-): 0.1373 % / 2.0901 %
||T1||/||T2|| : 6.6253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984047 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.123464 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9069 %
Double Excitation Contribution (+/-): 1.4537 % / 80.6395 %
||T1||/||T2|| : 0.4670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.151716 |
| 5 7 | 1 1 | 18 | | 0.387423 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.875066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.084633
Printed all double excitations greater than 0.181211
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097256 2.646465
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097256 2.646464
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 -199.012365658953513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8347 %
Double Excitation Contribution (+/-): 0.1370 % / 2.0282 %
||T1||/||T2|| : 6.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984371 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.121159 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029430
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.494147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2568391930 6.9889499602
2 0.6653858475 18.1060699437
3 1.4877492844 40.4837173854
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.852782221682872
@@ 4 2 -198.444235567172711
@@ 4 3 -197.621872130272919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0225 %
Double Excitation Contribution : 99.9775 %
||T1||/||T2|| : 0.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004457 |
| 3 2 | 1 1 | 4 | | -0.004457 |
| 6 7 | 1 1 | 12 | | 0.008482 |
| 6 7 | 2 1 | 13 | | 0.004208 |
| 7 6 | 1 1 | 10 | | 0.008482 |
| 7 6 | 2 1 | 11 | | 0.004208 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.886874 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.448375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.003001
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0460 %
Double Excitation Contribution : 99.9540 %
||T1||/||T2|| : 0.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.012429 |
| 2 3 | 2 1 | 7 | | 0.005004 |
| 3 2 | 1 1 | 4 | | 0.012429 |
| 3 2 | 2 1 | 5 | | 0.005004 |
| 6 7 | 1 1 | 12 | | 0.006627 |
| 7 6 | 1 1 | 10 | | 0.006627 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.443783 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.882849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.004288
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8308 %
Double Excitation Contribution : 6.1692 %
||T1||/||T2|| : 3.8999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.644654 |
| 3 2 | 1 1 | 4 | | 0.644654 |
| 6 7 | 1 1 | 12 | | -0.231451 |
| 7 6 | 1 1 | 10 | | 0.231451 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.066133 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.066133 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.136244 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.136244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.193733
Printed all double excitations greater than 0.049676
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= 1.487749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257052 6.994752
2 0.665940 18.121139
3 1.487761 40.484030
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.621860656880131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0225 %
Double Excitation Contribution : 99.9775 %
||T1||/||T2|| : 0.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004460 |
| 3 2 | 1 1 | 4 | | -0.004460 |
| 6 7 | 1 1 | 12 | | 0.008486 |
| 6 7 | 2 1 | 13 | | 0.004206 |
| 7 6 | 1 1 | 10 | | 0.008486 |
| 7 6 | 2 1 | 11 | | 0.004206 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.886734 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.448650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.003002
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0461 %
Double Excitation Contribution : 99.9539 %
||T1||/||T2|| : 0.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.012448 |
| 2 3 | 2 1 | 7 | | 0.005004 |
| 3 2 | 1 1 | 4 | | 0.012448 |
| 3 2 | 2 1 | 5 | | 0.005004 |
| 6 7 | 1 1 | 12 | | 0.006638 |
| 7 6 | 1 1 | 10 | | 0.006638 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.444039 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.882691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.004293
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8354 %
Double Excitation Contribution : 6.1646 %
||T1||/||T2|| : 3.9015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.644676 |
| 3 2 | 1 1 | 4 | | 0.644676 |
| 6 7 | 1 1 | 12 | | -0.231438 |
| 7 6 | 1 1 | 10 | | 0.231438 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.066125 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.066125 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.136175 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.136175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.193737
Printed all double excitations greater than 0.049657
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.665940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279087 7.594357
2 0.719544 19.579796
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.719544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277904 7.562145
2 0.716845 19.506351
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277964 7.563788
2 0.716984 19.510120
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277961 7.563703
2 0.716977 19.509926
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.392644787098988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0239 %
Double Excitation Contribution : 99.9761 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004720 |
| 3 2 | 1 1 | 4 | | -0.004720 |
| 6 7 | 1 1 | 12 | | 0.008753 |
| 6 7 | 2 1 | 13 | | 0.004156 |
| 7 6 | 1 1 | 10 | | 0.008753 |
| 7 6 | 2 1 | 11 | | 0.004156 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.874972 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.470975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.003093
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0608 %
Double Excitation Contribution : 99.9392 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.014293 |
| 2 3 | 2 1 | 7 | | 0.005073 |
| 3 2 | 1 1 | 4 | | 0.014293 |
| 3 2 | 2 1 | 5 | | 0.005073 |
| 6 7 | 1 1 | 12 | | 0.008195 |
| 7 6 | 1 1 | 10 | | 0.008195 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.464103 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.869070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.004934
Printed all double excitations greater than 0.199939
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286904 7.807063
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286738 7.802534
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286741 7.802619
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.822880445634411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0245 %
Double Excitation Contribution : 99.9755 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.004820 |
| 3 2 | 1 1 | 4 | | -0.004820 |
| 6 7 | 1 1 | 12 | | 0.008860 |
| 6 7 | 2 1 | 13 | | 0.004140 |
| 7 6 | 1 1 | 10 | | 0.008860 |
| 7 6 | 2 1 | 11 | | 0.004140 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.871045 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.478134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.003130
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.438282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2410066217 6.5581237797
2 0.5873167043 15.9817004927
3 1.4313275128 38.9484028799
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.868614792976842
@@ 4 2 -198.522304710390529
@@ 4 3 -197.678293901900815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0874 %
Double Excitation Contribution (+/-): 0.0433 % / 99.8694 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007159 |
| 3 2 | 1 1 | 4 | | -0.007159 |
| 6 7 | 1 1 | 12 | | -0.017346 |
| 6 7 | 2 1 | 13 | | -0.008777 |
| 7 6 | 1 1 | 10 | | 0.017346 |
| 7 6 | 2 1 | 11 | | 0.008777 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.922874 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.366316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.005911
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1601 %
Double Excitation Contribution (+/-): 0.0639 % / 99.7760 %
||T1||/||T2|| : 0.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.024038 |
| 2 3 | 2 1 | 7 | | -0.010036 |
| 3 2 | 1 1 | 4 | | 0.024038 |
| 3 2 | 2 1 | 5 | | 0.010036 |
| 6 7 | 1 1 | 12 | | -0.010259 |
| 7 6 | 1 1 | 10 | | 0.010259 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.361202 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.919430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.008003
Printed all double excitations greater than 0.199840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2871 %
Double Excitation Contribution (+/-): 0.2091 % / 1.5038 %
||T1||/||T2|| : 7.5750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.618653 |
| 3 2 | 1 1 | 4 | | 0.618653 |
| 6 7 | 1 1 | 12 | | 0.329491 |
| 7 6 | 1 1 | 10 | | 0.329491 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.027218 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.052017 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.027218 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.052017 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.052111 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.052111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026175
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= 1.431328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241271 6.565312
2 0.587888 15.997251
3 1.431338 38.948682
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.678283645886381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0874 %
Double Excitation Contribution (+/-): 0.0433 % / 99.8693 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007165 |
| 3 2 | 1 1 | 4 | | -0.007165 |
| 6 7 | 1 1 | 12 | | -0.017355 |
| 6 7 | 2 1 | 13 | | -0.008776 |
| 7 6 | 1 1 | 10 | | 0.017355 |
| 7 6 | 2 1 | 11 | | 0.008776 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.922682 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.366795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.005914
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1607 %
Double Excitation Contribution (+/-): 0.0639 % / 99.7754 %
||T1||/||T2|| : 0.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.024077 |
| 2 3 | 2 1 | 7 | | -0.010037 |
| 3 2 | 1 1 | 4 | | 0.024077 |
| 3 2 | 2 1 | 5 | | 0.010037 |
| 6 7 | 1 1 | 12 | | -0.010294 |
| 7 6 | 1 1 | 10 | | 0.010294 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.361658 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.919216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.008017
Printed all double excitations greater than 0.199839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2877 %
Double Excitation Contribution (+/-): 0.2089 % / 1.5033 %
||T1||/||T2|| : 7.5765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.618666 |
| 3 2 | 1 1 | 4 | | 0.618666 |
| 6 7 | 1 1 | 12 | | 0.329471 |
| 7 6 | 1 1 | 10 | | 0.329471 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.027204 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.052013 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.027204 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.052013 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.052098 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.052098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198280
Printed all double excitations greater than 0.026171
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= 0.587888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266202 7.243730
2 0.640453 17.427619
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= 0.640453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264956 7.209831
2 0.637914 17.358522
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= 0.637914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265017 7.211489
2 0.638038 17.361908
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= 0.638038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265014 7.211408
2 0.638032 17.361742
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.471589098535787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0935 %
Double Excitation Contribution (+/-): 0.0424 % / 99.8641 %
||T1||/||T2|| : 0.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007729 |
| 3 2 | 1 1 | 4 | | -0.007729 |
| 6 7 | 1 1 | 12 | | -0.017986 |
| 6 7 | 2 1 | 13 | | -0.008646 |
| 7 6 | 1 1 | 10 | | 0.017986 |
| 7 6 | 2 1 | 11 | | 0.008646 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.907150 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.403265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.006116
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2114 %
Double Excitation Contribution (+/-): 0.0644 % / 99.7243 %
||T1||/||T2|| : 0.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.027428 |
| 2 3 | 2 1 | 7 | | -0.010150 |
| 3 2 | 1 1 | 4 | | 0.027428 |
| 3 2 | 2 1 | 5 | | 0.010150 |
| 6 7 | 1 1 | 12 | | -0.013455 |
| 7 6 | 1 1 | 10 | | 0.013455 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.395810 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.901728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.009195
Printed all double excitations greater than 0.199789
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273237 7.435151
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273069 7.430591
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273073 7.430684
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.836548780690691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0955 %
Double Excitation Contribution (+/-): 0.0422 % / 99.8623 %
||T1||/||T2|| : 0.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.007901 |
| 3 2 | 1 1 | 4 | | -0.007901 |
| 6 7 | 1 1 | 12 | | -0.018183 |
| 6 7 | 2 1 | 13 | | -0.008611 |
| 7 6 | 1 1 | 10 | | 0.018183 |
| 7 6 | 2 1 | 11 | | 0.008611 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.902686 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.413055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.006179
Printed all double excitations greater than 0.199905
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.908359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5406235883 14.7111161734
2 0.6674216866 18.1614679434
3 0.7305162080 19.8783572065
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.568997826384816
@@ 5 2 -198.442199728084006
@@ 5 3 -198.379105206692827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4760 %
Double Excitation Contribution : 7.5240 %
||T1||/||T2|| : 3.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.937416 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.138320 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.068232 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.131796 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.131796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0571 %
Double Excitation Contribution : 99.9429 %
||T1||/||T2|| : 0.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.012730 |
| 3 7 | 1 1 | 35 | | 0.012730 |
| 6 2 | 1 1 | 19 | | -0.009514 |
| 7 3 | 1 1 | 21 | | 0.009514 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696520 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.004778
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1470 %
Double Excitation Contribution : 94.8530 %
||T1||/||T2|| : 0.2329
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 | | -0.165501 |
| 5 1 | 1 3 | 13 | | -0.152990 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.665665 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.665665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.045374
Printed all double excitations greater than 0.194785
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.730516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542572 14.764145
2 0.677681 18.440649
3 0.739430 20.120915
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.739430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542482 14.761681
2 0.677194 18.427374
3 0.739006 20.109380
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.739006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542486 14.761796
2 0.677217 18.428010
3 0.739026 20.109933
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.370594963054145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6466 %
Double Excitation Contribution : 7.3534 %
||T1||/||T2|| : 3.5495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.937976 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.139096 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.068882 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.127854 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.127854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0601 %
Double Excitation Contribution : 99.9399 %
||T1||/||T2|| : 0.0245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.013142 |
| 3 7 | 1 1 | 35 | | 0.013142 |
| 6 2 | 1 1 | 19 | | -0.009741 |
| 7 3 | 1 1 | 21 | | 0.009741 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696126 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.004904
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0066 %
Double Excitation Contribution : 94.9934 %
||T1||/||T2|| : 0.2296
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 | | -0.168112 |
| 5 1 | 1 3 | 13 | | -0.145425 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.665888 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.665888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.044751
Printed all double excitations greater than 0.194929
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= 0.677217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543112 14.778833
2 0.680546 18.518602
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= 0.680546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543078 14.777903
2 0.680370 18.513806
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= 0.680370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543080 14.777949
2 0.680379 18.514061
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.429242165766709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6998 %
Double Excitation Contribution : 7.3002 %
||T1||/||T2|| : 3.5635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.938147 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.139337 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.069085 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.126594 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.126594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0611 %
Double Excitation Contribution : 99.9389 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.013272 |
| 3 7 | 1 1 | 35 | | 0.013272 |
| 6 2 | 1 1 | 19 | | -0.009809 |
| 7 3 | 1 1 | 21 | | 0.009809 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695999 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004943
Printed all double excitations greater than 0.199939
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544383 14.813421
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544372 14.813111
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.565249591579800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8062 %
Double Excitation Contribution : 7.1938 %
||T1||/||T2|| : 3.5918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.938469 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.139811 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.069524 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.124038 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.124038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192672
Printed all double excitations greater than 0.053642
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.063636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2021572048 5.5009773717
2 0.3087531587 8.4016008263
3 1.0562129848 28.7410173365
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.907464209816112
@@ 5 2 -198.800868255995766
@@ 5 3 -198.053408429873826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5253 %
Double Excitation Contribution (+/-): 0.0909 % / 0.3839 %
||T1||/||T2|| : 14.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.992061 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.014706 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7549 %
Double Excitation Contribution (+/-): 0.0418 % / 99.2033 %
||T1||/||T2|| : 0.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.079340 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700387 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.017377
Printed all double excitations greater than 0.199244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5110 %
Double Excitation Contribution (+/-): 0.1096 % / 4.3794 %
||T1||/||T2|| : 4.6127
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 | | -0.965326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.185370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042374
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.056213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202167 5.501243
2 0.308915 8.406009
3 1.056215 28.741062
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.053406797893018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5254 %
Double Excitation Contribution (+/-): 0.0909 % / 0.3837 %
||T1||/||T2|| : 14.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.992062 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.014684 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7531 %
Double Excitation Contribution (+/-): 0.0418 % / 99.2051 %
||T1||/||T2|| : 0.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.079229 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700393 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.017357
Printed all double excitations greater than 0.199245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5110 %
Double Excitation Contribution (+/-): 0.1096 % / 4.3794 %
||T1||/||T2|| : 4.6127
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 | | -0.965326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.185370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042374
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= 0.308915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203086 5.526250
2 0.323080 8.791448
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= 0.323080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203073 5.525887
2 0.322846 8.785086
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= 0.322846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203073 5.525893
2 0.322850 8.785191
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.786771560921579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5367 %
Double Excitation Contribution (+/-): 0.0906 % / 0.3727 %
||T1||/||T2|| : 14.6580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.992107 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004583 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.010602 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.013466 |
| 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006791 |
| 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006791 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.003088 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 258 | -0.002763 |
| 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005316 |
| 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.008630 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003583 |
| 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003494 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003583 |
| 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003494 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.012438 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005264 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007478 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007478 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003343 |
| 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004734 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002780 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003561 |
| 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002943 |
| 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002943 |
| 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013587 |
| 5 1 1 1 | 6 5 3 3 | 18 15 | (+) 522 | -0.002767 |
| 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003376 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.006760 |
| 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003137 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003770 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005445 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006582 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.007877 |
| 6 1 2 1 | 2 5 1 3 | 20 15 | (+) 524 | -0.002767 |
| 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003376 |
| 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003537 |
| 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003131 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003770 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005445 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006582 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.007877 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003667 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006805 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003667 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006805 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.003185 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003841 |
| 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003143 |
| 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003131 |
| 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004608 |
| 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002961 |
| 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003385 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004178 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.012896 |
| 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003159 |
| 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | -0.010367 |
| 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | 0.003195 |
| 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | 0.003195 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.006040 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007987 |
| 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003309 |
| 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005486 |
| 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005486 |
| 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003557 |
| 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.004106 |
| 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005177 |
| 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.005208 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.006040 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007987 |
| 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003309 |
| 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.004671 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003250 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007995 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.010225 |
| 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003715 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.006409 |
| 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007072 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003250 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007995 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.010225 |
| 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003715 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.006409 |
| 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007072 |
| 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | 0.002993 |
| 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002993 |
| 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007169 |
| 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003073 |
| 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003073 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003610 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003456 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.007760 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.005973 |
| 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | -0.003203 |
| 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003629 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.012996 |
| 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003077 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.004660 |
| 6 5 1 6 | 2 5 3 1 | 6 21 | (-) 1726 | -0.002778 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003326 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003518 |
| 6 8 1 7 | 2 1 3 1 | 6 23 | (-) 1772 | -0.002778 |
| 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002993 |
| 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | -0.002993 |
| 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003073 |
| 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007169 |
| 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003073 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003610 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003456 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.007760 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.005973 |
| 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | -0.003203 |
| 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003629 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.012996 |
| 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003077 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.004660 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003326 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003518 |
| 7 5 1 7 | 2 1 3 1 | 6 18 | (-) 2186 | -0.002778 |
| 7 5 1 7 | 2 5 3 1 | 6 22 | (-) 2278 | 0.002778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.002723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6343 %
Double Excitation Contribution (+/-): 0.0411 % / 99.3245 %
||T1||/||T2|| : 0.0799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.016329 |
| 3 7 | 1 1 | 35 | | 0.016329 |
| 5 1 | 1 3 | 13 | | 0.070901 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700829 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.015929
Printed all double excitations greater than 0.199365
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203196 5.529235
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203196 5.529232
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 -198.906425886287650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5371 %
Double Excitation Contribution (+/-): 0.0906 % / 0.3723 %
||T1||/||T2|| : 14.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.992109 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004581 |
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.010595 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.013463 |
| 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006790 |
| 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006790 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.003088 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 258 | -0.002762 |
| 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005317 |
| 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.008628 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003577 |
| 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003494 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003577 |
| 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003494 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.012409 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005258 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007476 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007476 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003337 |
| 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004733 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002780 |
| 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003562 |
| 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002942 |
| 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002942 |
| 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013582 |
| 5 1 1 1 | 6 5 3 3 | 18 15 | (+) 522 | -0.002766 |
| 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003375 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.006755 |
| 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003134 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003768 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005445 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006579 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.007875 |
| 6 1 2 1 | 2 5 1 3 | 20 15 | (+) 524 | -0.002766 |
| 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003375 |
| 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003534 |
| 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003129 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003768 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005445 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006579 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.007875 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003667 |
| 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006806 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003667 |
| 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006806 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.003186 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003837 |
| 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003141 |
| 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003129 |
| 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004609 |
| 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002962 |
| 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003384 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004178 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.012887 |
| 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003159 |
| 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | -0.010366 |
| 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | 0.003194 |
| 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | 0.003194 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.006041 |
| 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007990 |
| 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003309 |
| 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005485 |
| 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005485 |
| 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003556 |
| 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.004105 |
| 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005178 |
| 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.005209 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.006041 |
| 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007990 |
| 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003309 |
| 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.004672 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003251 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007994 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.010226 |
| 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003714 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.006404 |
| 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007072 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003251 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007994 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.010226 |
| 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003714 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.006404 |
| 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007072 |
| 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | 0.002993 |
| 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002993 |
| 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007162 |
| 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003073 |
| 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003073 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003610 |
| 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003456 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.007751 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.005972 |
| 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | -0.003203 |
| 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003630 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.012972 |
| 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003072 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.004655 |
| 6 5 1 6 | 2 5 3 1 | 6 21 | (-) 1726 | -0.002778 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003325 |
| 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003517 |
| 6 8 1 7 | 2 1 3 1 | 6 23 | (-) 1772 | -0.002778 |
| 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002993 |
| 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | -0.002993 |
| 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003073 |
| 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007162 |
| 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003073 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003610 |
| 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003456 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.007751 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.005972 |
| 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | -0.003203 |
| 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003630 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.012972 |
| 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003072 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.004655 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003325 |
| 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003517 |
| 7 5 1 7 | 2 1 3 1 | 6 18 | (-) 2186 | -0.002778 |
| 7 5 1 7 | 2 5 3 1 | 6 22 | (-) 2278 | 0.002778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.002721
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.269051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2118475756 5.7646657739
2 0.6299564171 17.1419861019
3 1.1502534971 31.2999898482
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.897773839044760
@@ 6 2 -198.479664997533575
@@ 6 3 -197.959367917563497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6711 %
Double Excitation Contribution : 24.3289 %
||T1||/||T2|| : 1.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.867012 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.470751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.173978
Printed all double excitations greater than 0.098649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4142 %
Double Excitation Contribution : 79.5858 %
||T1||/||T2|| : 0.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.441245 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.866370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.090364
Printed all double excitations greater than 0.178422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9564 %
Double Excitation Contribution : 99.0436 %
||T1||/||T2|| : 0.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.075530 |
| 5 2 | 1 1 | 7 | | -0.045730 |
| 5 2 | 3 1 | 9 | | -0.028408 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.669184 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.722046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.019559
Printed all double excitations greater than 0.199041
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= 1.150253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212453 5.781146
2 0.633512 17.238736
3 1.152993 31.374535
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= 1.152993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212440 5.780780
2 0.633431 17.236538
3 1.152931 31.372858
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.956690075032924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0008 %
Double Excitation Contribution : 23.9992 %
||T1||/||T2|| : 1.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.868908 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.467285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.174357
Printed all double excitations greater than 0.097978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2818 %
Double Excitation Contribution : 79.7182 %
||T1||/||T2|| : 0.5044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.439636 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.866856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.090071
Printed all double excitations greater than 0.178570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9660 %
Double Excitation Contribution : 99.0340 %
||T1||/||T2|| : 0.0988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.075991 |
| 5 2 | 1 1 | 7 | | -0.045987 |
| 5 2 | 3 1 | 9 | | -0.028482 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.669643 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.721495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.019657
Printed all double excitations greater than 0.199032
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= 0.633431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214777 5.844381
2 0.646517 17.592610
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= 0.646517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214722 5.842895
2 0.646229 17.584792
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= 0.646229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214724 5.842926
2 0.646236 17.584969
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.463385692607659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1666 %
Double Excitation Contribution : 22.8334 %
||T1||/||T2|| : 1.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.875579 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.454813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.175689
Printed all double excitations greater than 0.095569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7716 %
Double Excitation Contribution : 80.2284 %
||T1||/||T2|| : 0.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.433407 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.868852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.088931
Printed all double excitations greater than 0.179141
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216354 5.887286
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216348 5.887134
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.893273203510944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9136 %
Double Excitation Contribution : 22.0864 %
||T1||/||T2|| : 1.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.879824 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.446643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.176537
Printed all double excitations greater than 0.093992
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.291574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1985866560 5.4038177942
2 0.5387355629 14.6597403896
3 1.1679797523 31.7823457898
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.911034758698861
@@ 6 2 -198.570885851756088
@@ 6 3 -197.941641662338554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8342 %
Double Excitation Contribution (+/-): 0.1037 % / 5.0621 %
||T1||/||T2|| : 4.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.969583 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.212842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7890 %
Double Excitation Contribution (+/-): 1.0087 % / 60.2024 %
||T1||/||T2|| : 0.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.148855 |
| 5 2 | 1 1 | 7 | | -0.599888 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.756108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.124562
Printed all double excitations greater than 0.156475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1684 %
Double Excitation Contribution (+/-): 0.6048 % / 96.2268 %
||T1||/||T2|| : 0.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.042047 |
| 1 6 | 2 1 | 19 | | 0.141171 |
| 5 2 | 1 1 | 7 | | -0.047012 |
| 5 2 | 2 1 | 8 | | -0.043418 |
| 5 2 | 3 1 | 9 | | -0.059971 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.602386 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.759932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.035600
Printed all double excitations greater than 0.196806
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= 1.167980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199009 5.415318
2 0.542897 14.772978
3 1.170944 31.863002
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= 1.170944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199004 5.415172
2 0.542803 14.770428
3 1.170878 31.861198
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.938743898341045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9387 %
Double Excitation Contribution (+/-): 0.1039 % / 4.9574 %
||T1||/||T2|| : 4.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.970124 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.210407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194873
Printed all double excitations greater than 0.044995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5998 %
Double Excitation Contribution (+/-): 1.0149 % / 60.3854 %
||T1||/||T2|| : 0.7929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.149735 |
| 5 2 | 1 1 | 7 | | -0.597979 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.757022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.124257
Printed all double excitations greater than 0.156717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2086 %
Double Excitation Contribution (+/-): 0.6078 % / 96.1836 %
||T1||/||T2|| : 0.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.042141 |
| 1 6 | 2 1 | 19 | | 0.142575 |
| 5 2 | 1 1 | 7 | | -0.047268 |
| 5 2 | 2 1 | 8 | | -0.042850 |
| 5 2 | 3 1 | 9 | | -0.060017 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.604399 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.757960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.035825
Printed all double excitations greater than 0.196765
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= 0.542803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200891 5.466518
2 0.560014 15.238751
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= 0.560014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200846 5.465293
2 0.559613 15.227847
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= 0.559613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200846 5.465310
2 0.559622 15.228095
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 -198.549999185637006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3364 %
Double Excitation Contribution (+/-): 0.1047 % / 4.5589 %
||T1||/||T2|| : 4.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.972174 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.200873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7444 %
Double Excitation Contribution (+/-): 1.0387 % / 61.2168 %
||T1||/||T2|| : 0.7786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.153329 |
| 5 2 | 1 1 | 7 | | -0.589419 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.761343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.122873
Printed all double excitations greater than 0.157804
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201765 5.490292
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201765 5.490303
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 -198.907856499452890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5029 %
Double Excitation Contribution (+/-): 0.1051 % / 4.3919 %
||T1||/||T2|| : 4.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.973032 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.196743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042413
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.269051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2118475756 5.7646657739
2 0.6299564171 17.1419861019
3 1.1502534971 31.2999898482
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.897773839044760
@@ 7 2 -198.479664997533575
@@ 7 3 -197.959367917563497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6711 %
Double Excitation Contribution : 24.3289 %
||T1||/||T2|| : 1.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.867012 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.470751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.173978
Printed all double excitations greater than 0.098649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4142 %
Double Excitation Contribution : 79.5858 %
||T1||/||T2|| : 0.5065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.441245 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.866370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.090364
Printed all double excitations greater than 0.178422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9564 %
Double Excitation Contribution : 99.0436 %
||T1||/||T2|| : 0.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.075530 |
| 5 3 | 1 1 | 8 | | -0.045730 |
| 5 3 | 3 1 | 10 | | -0.028408 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.669184 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.722046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.019559
Printed all double excitations greater than 0.199041
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= 1.150253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212453 5.781146
2 0.633512 17.238736
3 1.152993 31.374535
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= 1.152993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212440 5.780780
2 0.633431 17.236538
3 1.152931 31.372858
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.956690075032924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0008 %
Double Excitation Contribution : 23.9992 %
||T1||/||T2|| : 1.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.868908 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.467285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.174357
Printed all double excitations greater than 0.097978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2818 %
Double Excitation Contribution : 79.7182 %
||T1||/||T2|| : 0.5044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.439636 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.866856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.090071
Printed all double excitations greater than 0.178570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9660 %
Double Excitation Contribution : 99.0340 %
||T1||/||T2|| : 0.0988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.075991 |
| 5 3 | 1 1 | 8 | | -0.045987 |
| 5 3 | 3 1 | 10 | | -0.028482 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.669643 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.721495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.019657
Printed all double excitations greater than 0.199032
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= 0.633431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214777 5.844381
2 0.646517 17.592610
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= 0.646517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214722 5.842895
2 0.646229 17.584792
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= 0.646229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214724 5.842926
2 0.646236 17.584969
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.463385692607631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1666 %
Double Excitation Contribution : 22.8334 %
||T1||/||T2|| : 1.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.875579 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.454813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.175689
Printed all double excitations greater than 0.095569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7716 %
Double Excitation Contribution : 80.2284 %
||T1||/||T2|| : 0.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.433407 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.868852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.088931
Printed all double excitations greater than 0.179141
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216354 5.887286
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216348 5.887134
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.893273203510944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9136 %
Double Excitation Contribution : 22.0864 %
||T1||/||T2|| : 1.8782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.879824 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.446643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.176537
Printed all double excitations greater than 0.093992
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.291574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1985866560 5.4038177942
2 0.5387355629 14.6597403896
3 1.1679797523 31.7823457898
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.911034758698861
@@ 7 2 -198.570885851756088
@@ 7 3 -197.941641662338526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8342 %
Double Excitation Contribution (+/-): 0.1037 % / 5.0621 %
||T1||/||T2|| : 4.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.969583 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.212842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7890 %
Double Excitation Contribution (+/-): 1.0087 % / 60.2024 %
||T1||/||T2|| : 0.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.148855 |
| 5 3 | 1 1 | 8 | | -0.599888 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.756108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.124562
Printed all double excitations greater than 0.156475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1684 %
Double Excitation Contribution (+/-): 0.6048 % / 96.2268 %
||T1||/||T2|| : 0.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.042047 |
| 1 7 | 2 1 | 20 | | 0.141171 |
| 5 3 | 1 1 | 8 | | -0.047012 |
| 5 3 | 2 1 | 9 | | -0.043418 |
| 5 3 | 3 1 | 10 | | -0.059971 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.602386 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.759932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.035600
Printed all double excitations greater than 0.196806
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= 1.167980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199009 5.415318
2 0.542897 14.772978
3 1.170944 31.863002
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= 1.170944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199004 5.415172
2 0.542803 14.770428
3 1.170878 31.861198
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.938743898341016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9387 %
Double Excitation Contribution (+/-): 0.1039 % / 4.9574 %
||T1||/||T2|| : 4.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.970124 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.210407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194873
Printed all double excitations greater than 0.044995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5998 %
Double Excitation Contribution (+/-): 1.0149 % / 60.3854 %
||T1||/||T2|| : 0.7929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.149735 |
| 5 3 | 1 1 | 8 | | -0.597979 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.757022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.124257
Printed all double excitations greater than 0.156717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2086 %
Double Excitation Contribution (+/-): 0.6078 % / 96.1836 %
||T1||/||T2|| : 0.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.042141 |
| 1 7 | 2 1 | 20 | | 0.142575 |
| 5 3 | 1 1 | 8 | | -0.047268 |
| 5 3 | 2 1 | 9 | | -0.042850 |
| 5 3 | 3 1 | 10 | | -0.060017 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.604399 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.757960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.035825
Printed all double excitations greater than 0.196765
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= 0.542803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200891 5.466518
2 0.560014 15.238751
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= 0.560014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200846 5.465293
2 0.559613 15.227847
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= 0.559613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200846 5.465310
2 0.559622 15.228095
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 -198.549999185637006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3364 %
Double Excitation Contribution (+/-): 0.1047 % / 4.5589 %
||T1||/||T2|| : 4.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.972174 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.200873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7444 %
Double Excitation Contribution (+/-): 1.0387 % / 61.2168 %
||T1||/||T2|| : 0.7786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.153329 |
| 5 3 | 1 1 | 8 | | -0.589419 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.761343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.122873
Printed all double excitations greater than 0.157804
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201765 5.490292
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201765 5.490303
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 -198.907856499452890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5029 %
Double Excitation Contribution (+/-): 0.1051 % / 4.3919 %
||T1||/||T2|| : 4.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.973032 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.196743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042413
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.396108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2956112021 8.0439899975
2 0.6320811443 17.1998028689
3 1.3926955700 37.8971742439
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.814010212541888
@@ 8 2 -198.477540270376636
@@ 8 3 -197.716925844613314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0243 %
Double Excitation Contribution : 99.9757 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.007907 |
| 2 7 | 2 1 | 13 | | 0.003197 |
| 3 6 | 1 1 | 10 | | -0.007907 |
| 3 6 | 2 1 | 11 | | -0.003197 |
| 6 3 | 1 1 | 6 | | -0.006196 |
| 6 3 | 2 1 | 7 | | -0.003193 |
| 7 2 | 1 1 | 4 | | 0.006196 |
| 7 2 | 2 1 | 5 | | 0.003193 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703164 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.003115
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0471 %
Double Excitation Contribution : 99.9529 %
||T1||/||T2|| : 0.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.011256 |
| 3 6 | 1 1 | 10 | | 0.011256 |
| 6 3 | 1 1 | 6 | | 0.008753 |
| 7 2 | 1 1 | 4 | | 0.008753 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.697879 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.697879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.004339
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9405 %
Double Excitation Contribution : 5.0595 %
||T1||/||T2|| : 4.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.679804 |
| 3 6 | 1 1 | 10 | | 0.679804 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.112202 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.112202 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.054555 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.054555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194875
Printed all double excitations greater than 0.044987
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= 1.392696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295699 8.046374
2 0.632375 17.207810
3 1.392697 37.897203
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 -197.716924774134242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0243 %
Double Excitation Contribution : 99.9757 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.007909 |
| 2 7 | 2 1 | 13 | | 0.003197 |
| 3 6 | 1 1 | 10 | | -0.007909 |
| 3 6 | 2 1 | 11 | | -0.003197 |
| 6 3 | 1 1 | 6 | | -0.006195 |
| 6 3 | 2 1 | 7 | | -0.003193 |
| 7 2 | 1 1 | 4 | | 0.006195 |
| 7 2 | 2 1 | 5 | | 0.003193 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703164 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.003116
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0471 %
Double Excitation Contribution : 99.9529 %
||T1||/||T2|| : 0.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.011258 |
| 3 6 | 1 1 | 10 | | 0.011258 |
| 6 3 | 1 1 | 6 | | 0.008759 |
| 7 2 | 1 1 | 4 | | 0.008759 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.697869 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.697869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.004340
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9419 %
Double Excitation Contribution : 5.0581 %
||T1||/||T2|| : 4.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.679812 |
| 3 6 | 1 1 | 10 | | 0.679812 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.112187 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.112187 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.054540 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.054540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044980
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= 0.632375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312341 8.499221
2 0.682888 18.582321
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= 0.682888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311385 8.473216
2 0.680246 18.510429
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= 0.680246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311435 8.474589
2 0.680387 18.514259
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= 0.680387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311433 8.474516
2 0.680379 18.514055
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.429242387182484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0257 %
Double Excitation Contribution : 99.9743 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.008237 |
| 3 6 | 1 1 | 10 | | -0.008237 |
| 6 3 | 1 1 | 6 | | -0.006325 |
| 7 2 | 1 1 | 4 | | 0.006325 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703175 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.003204
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0611 %
Double Excitation Contribution : 99.9389 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.013275 |
| 3 6 | 1 1 | 10 | | 0.013275 |
| 6 3 | 1 1 | 6 | | 0.009806 |
| 7 2 | 1 1 | 4 | | 0.009806 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696005 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.696005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004943
Printed all double excitations greater than 0.199939
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318016 8.653651
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317906 8.650655
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317908 8.650705
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.791713843752291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0262 %
Double Excitation Contribution : 99.9738 %
||T1||/||T2|| : 0.0162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.008348 |
| 3 6 | 1 1 | 10 | | -0.008348 |
| 6 3 | 1 1 | 6 | | -0.006379 |
| 7 2 | 1 1 | 4 | | 0.006379 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703178 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.003236
Printed all double excitations greater than 0.199974
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.353034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2996705934 8.1544516547
2 0.5391806722 14.6718524287
3 1.3492270391 36.7143353462
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.809950821209156
@@ 8 2 -198.570440742496828
@@ 8 3 -197.760394375602317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0974 %
Double Excitation Contribution (+/-): 0.0419 % / 99.8607 %
||T1||/||T2|| : 0.0312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.015825 |
| 2 7 | 2 1 | 13 | | 0.006513 |
| 3 6 | 1 1 | 10 | | 0.015825 |
| 3 6 | 2 1 | 11 | | 0.006513 |
| 6 3 | 1 1 | 6 | | -0.012360 |
| 6 3 | 2 1 | 7 | | -0.006423 |
| 7 2 | 1 1 | 4 | | -0.012360 |
| 7 2 | 2 1 | 5 | | -0.006423 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702763 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.006241
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1560 %
Double Excitation Contribution (+/-): 0.0661 % / 99.7779 %
||T1||/||T2|| : 0.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.020040 |
| 2 7 | 2 1 | 13 | | 0.008285 |
| 3 6 | 1 1 | 10 | | -0.020040 |
| 3 6 | 2 1 | 11 | | -0.008285 |
| 6 3 | 1 1 | 6 | | 0.016069 |
| 7 2 | 1 1 | 4 | | -0.016069 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697535 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.007899
Printed all double excitations greater than 0.199844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4362 %
Double Excitation Contribution (+/-): 0.4045 % / 1.1594 %
||T1||/||T2|| : 7.9338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.680559 |
| 3 6 | 1 1 | 10 | | 0.680559 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.051479 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.051479 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.035282 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.025037 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.035282 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.025037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025011
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= 1.349227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299765 8.157032
2 0.539515 14.680939
3 1.349219 36.714107
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.760402781055149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0974 %
Double Excitation Contribution (+/-): 0.0419 % / 99.8607 %
||T1||/||T2|| : 0.0312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.015829 |
| 2 7 | 2 1 | 13 | | 0.006513 |
| 3 6 | 1 1 | 10 | | 0.015829 |
| 3 6 | 2 1 | 11 | | 0.006513 |
| 6 3 | 1 1 | 6 | | -0.012359 |
| 6 3 | 2 1 | 7 | | -0.006423 |
| 7 2 | 1 1 | 4 | | -0.012359 |
| 7 2 | 2 1 | 5 | | -0.006423 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702763 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.006242
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1562 %
Double Excitation Contribution (+/-): 0.0661 % / 99.7778 %
||T1||/||T2|| : 0.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.020054 |
| 2 7 | 2 1 | 13 | | 0.008287 |
| 3 6 | 1 1 | 10 | | -0.020054 |
| 3 6 | 2 1 | 11 | | -0.008287 |
| 6 3 | 1 1 | 6 | | 0.016079 |
| 7 2 | 1 1 | 4 | | -0.016079 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697523 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.007904
Printed all double excitations greater than 0.199844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4362 %
Double Excitation Contribution (+/-): 0.4045 % / 1.1594 %
||T1||/||T2|| : 7.9338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.680559 |
| 3 6 | 1 1 | 10 | | 0.680559 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.051479 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.051479 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.035282 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.025037 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.035282 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.025037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025011
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= 0.539515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316880 8.622742
2 0.593564 16.151688
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= 0.593564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315897 8.596006
2 0.590758 16.075350
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= 0.590758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315949 8.597404
2 0.590906 16.079362
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= 0.590906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315946 8.597330
2 0.590898 16.079151
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.518723474977179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1029 %
Double Excitation Contribution (+/-): 0.0412 % / 99.8559 %
||T1||/||T2|| : 0.0321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.016473 |
| 2 7 | 2 1 | 13 | | 0.006521 |
| 3 6 | 1 1 | 10 | | 0.016473 |
| 3 6 | 2 1 | 11 | | 0.006521 |
| 6 3 | 1 1 | 6 | | -0.012624 |
| 6 3 | 2 1 | 7 | | -0.006434 |
| 7 2 | 1 1 | 4 | | -0.012624 |
| 7 2 | 2 1 | 5 | | -0.006434 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702764 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.006417
Printed all double excitations greater than 0.199897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2058 %
Double Excitation Contribution (+/-): 0.0663 % / 99.7279 %
||T1||/||T2|| : 0.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.023963 |
| 3 6 | 1 1 | 10 | | -0.023963 |
| 6 3 | 1 1 | 6 | | 0.018165 |
| 7 2 | 1 1 | 4 | | -0.018165 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.695424 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.695424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.009074
Printed all double excitations greater than 0.199794
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320744 8.727890
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320664 8.725720
Converged root to diff. 0.000080 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.788957076918308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1044 %
Double Excitation Contribution (+/-): 0.0410 % / 99.8546 %
||T1||/||T2|| : 0.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.016630 |
| 2 7 | 2 1 | 13 | | 0.006529 |
| 3 6 | 1 1 | 10 | | 0.016630 |
| 3 6 | 2 1 | 11 | | 0.006529 |
| 6 3 | 1 1 | 6 | | -0.012708 |
| 7 2 | 1 1 | 4 | | -0.012708 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702763 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.006463
Printed all double excitations greater than 0.199896
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6767791646
Total MP2 energy: -199.0904196154
Total CC2 energy: -199.0970371284
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9820695 | 26.72347 | 215539.342 | 89.79 |
| ^1Ag | 2 | 1.4397465 | 39.17750 | 315987.828 | 2.21 |
| ^1Ag | 3 | 1.4408064 | 39.20634 | 316220.443 | 3.99 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8894940 | 24.20436 | 195221.366 | 98.85 |
| ^3Ag | 2 | 1.3669644 | 37.19699 | 300014.006 | 99.46 |
| ^3Ag | 3 | 1.4416442 | 39.22913 | 316404.328 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1469640 | 3.99909 | 32254.867 | 95.34 |
| ^1B3u | 2 | 1.4221190 | 38.69783 | 312119.041 | 92.23 |
| ^1B3u | 3 | 1.5785601 | 42.95481 | 346453.894 | 32.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1002807 | 2.72878 | 22009.066 | 98.80 |
| ^3B3u | 2 | 1.3919081 | 37.87574 | 305488.505 | 97.70 |
| ^3B3u | 3 | 1.5621232 | 42.50754 | 342846.418 | 61.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1469640 | 3.99909 | 32254.867 | 95.34 |
| ^1B2u | 2 | 1.4221190 | 38.69783 | 312119.041 | 92.23 |
| ^1B2u | 3 | 1.5785601 | 42.95481 | 346453.894 | 32.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1002807 | 2.72878 | 22009.066 | 98.80 |
| ^3B2u | 2 | 1.3919081 | 37.87574 | 305488.505 | 97.70 |
| ^3B2u | 3 | 1.5621232 | 42.50754 | 342846.418 | 61.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4397465 | 39.17749 | 315987.823 | 1.12 |
| ^1B1g | 2 | 1.4853725 | 40.41904 | 326001.579 | 94.70 |
| ^1B1g | 3 | 1.4926718 | 40.61767 | 327603.590 | 93.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4396454 | 39.17474 | 315965.632 | 5.11 |
| ^3B1g | 2 | 1.4416445 | 39.22914 | 316404.394 | 98.85 |
| ^3B1g | 3 | 1.4847895 | 40.40318 | 325873.635 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5642633 | 15.35439 | 123841.482 | 97.12 |
| ^1B1u | 2 | 1.1676202 | 31.77256 | 256263.019 | 88.17 |
| ^1B1u | 3 | 1.3860602 | 37.71662 | 304205.052 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2086535 | 5.67775 | 45794.159 | 99.62 |
| ^3B1u | 2 | 1.0797748 | 29.38217 | 236983.173 | 98.80 |
| ^3B1u | 3 | 1.2865483 | 35.00876 | 282364.710 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2534459 | 6.89662 | 55624.955 | 93.91 |
| ^1B2g | 2 | 1.4609684 | 39.75497 | 320645.488 | 30.94 |
| ^1B2g | 3 | 1.5390380 | 41.87936 | 337779.800 | 85.91 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2188286 | 5.95463 | 48027.330 | 98.60 |
| ^3B2g | 2 | 1.4375051 | 39.11650 | 315495.890 | 68.68 |
| ^3B2g | 3 | 1.4977531 | 40.75593 | 328718.796 | 94.61 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2534459 | 6.89662 | 55624.955 | 93.91 |
| ^1B3g | 2 | 1.4609684 | 39.75497 | 320645.488 | 30.94 |
| ^1B3g | 3 | 1.5390380 | 41.87936 | 337779.800 | 85.91 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2188286 | 5.95463 | 48027.330 | 98.60 |
| ^3B3g | 2 | 1.4375051 | 39.11650 | 315495.890 | 68.68 |
| ^3B3g | 3 | 1.4977531 | 40.75593 | 328718.796 | 94.61 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3792074 | 37.53014 | 302701.022 | 95.02 |
| ^1Au | 2 | 1.3860609 | 37.71664 | 304205.203 | 94.67 |
| ^1Au | 3 | 1.5599808 | 42.44924 | 342376.204 | 1.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3427392 | 36.53779 | 294697.199 | 98.32 |
| ^3Au | 2 | 1.3794285 | 37.53616 | 302749.558 | 97.83 |
| ^3Au | 3 | 1.5594054 | 42.43358 | 342249.923 | 5.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1149676153
2 ^1Ag -197.6572906344
3 ^1Ag -197.6562307610
1 ^3Ag -198.2075431261
2 ^3Ag -197.7300727251
3 ^3Ag -197.6553929230
1 ^1B3u -198.9500731414
2 ^1B3u -197.6749181249
3 ^1B3u -197.5184770228
1 ^3B3u -198.9967564446
2 ^3B3u -197.7051290711
3 ^3B3u -197.5349138945
1 ^1B2u -198.9500731414
2 ^1B2u -197.6749181249
3 ^1B2u -197.5184770228
1 ^3B2u -198.9967564446
2 ^3B2u -197.7051290711
3 ^3B2u -197.5349138945
1 ^1B1g -197.6572906595
2 ^1B1g -197.6116646276
3 ^1B1g -197.6043653272
1 ^3B1g -197.6573917669
2 ^3B1g -197.6553926228
3 ^3B1g -197.6122475841
1 ^1B1u -198.5327738134
2 ^1B1u -197.9294168920
3 ^1B1u -197.7109769133
1 ^3B1u -198.8883835856
2 ^3B1u -198.0172623351
3 ^3B1u -197.8104888351
1 ^1B2g -198.8435911828
2 ^1B2g -197.6360687760
3 ^1B2g -197.5579991021
1 ^3B2g -198.8782085094
2 ^3B2g -197.6595320705
3 ^3B2g -197.5992840759
1 ^1B3g -198.8435911828
2 ^1B3g -197.6360687760
3 ^1B3g -197.5579991021
1 ^3B3g -198.8782085094
2 ^3B3g -197.6595320705
3 ^3B3g -197.5992840759
1 ^1Au -197.7178297784
2 ^1Au -197.7109762255
3 ^1Au -197.5370563454
1 ^3Au -197.7542978811
2 ^3Au -197.7176086318
3 ^3Au -197.5376317225
Total SCF energy: -198.6767791646
Total RSTAR energy: -199.0970371284
Total CCSD energy: -199.0987420273
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3887047 | 10.57719 | 85310.810 | 0.06 |
| ^1Ag | 2 | 0.3942638 | 10.72846 | 86530.892 | 0.22 |
| ^1Ag | 3 | 0.8135738 | 22.13847 | 178558.803 | 38.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8808592 | 23.96940 | 193326.248 | 98.31 |
| ^3Ag | 2 | 1.3580216 | 36.95365 | 298051.297 | 99.16 |
| ^3Ag | 3 | 1.4382824 | 39.13766 | 315666.504 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1399509 | 3.80826 | 30715.675 | 91.54 |
| ^1B3u | 2 | 0.8323960 | 22.65065 | 182689.812 | 7.42 |
| ^1B3u | 3 | 1.2799435 | 34.82903 | 280915.124 | 1.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0973277 | 2.64842 | 21360.962 | 98.28 |
| ^3B3u | 2 | 0.7701527 | 20.95692 | 169028.985 | 16.31 |
| ^3B3u | 3 | 1.2161860 | 33.09410 | 266921.963 | 3.02 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1399509 | 3.80826 | 30715.675 | 91.54 |
| ^1B2u | 2 | 0.8323960 | 22.65065 | 182689.812 | 7.42 |
| ^1B2u | 3 | 1.2799435 | 34.82903 | 280915.124 | 1.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0973277 | 2.64842 | 21360.962 | 98.28 |
| ^3B2u | 2 | 0.7701527 | 20.95692 | 169028.985 | 16.31 |
| ^3B2u | 3 | 1.2161860 | 33.09410 | 266921.963 | 3.02 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3887043 | 10.57718 | 85310.740 | 0.03 |
| ^1B1g | 2 | 0.9086111 | 24.72457 | 199417.095 | 0.15 |
| ^1B1g | 3 | 1.4941465 | 40.65780 | 327927.254 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3792100 | 10.31883 | 83226.975 | 0.12 |
| ^3B1g | 2 | 0.8265393 | 22.49128 | 181404.399 | 0.51 |
| ^3B1g | 3 | 1.4382824 | 39.13766 | 315666.504 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5635282 | 15.33438 | 123680.135 | 94.46 |
| ^1B1u | 2 | 0.8774562 | 23.87680 | 192579.363 | 0.16 |
| ^1B1u | 3 | 0.9083591 | 24.71771 | 199361.767 | 7.68 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1994567 | 5.42749 | 43775.693 | 99.57 |
| ^3B1u | 2 | 0.4189642 | 11.40060 | 91952.010 | 0.33 |
| ^3B1u | 3 | 1.0636361 | 28.94301 | 233441.140 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2283855 | 6.21468 | 50124.812 | 84.64 |
| ^1B2g | 2 | 0.7462129 | 20.30549 | 163774.800 | 15.03 |
| ^1B2g | 3 | 1.2690509 | 34.53263 | 278524.477 | 1.39 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2078045 | 5.65465 | 45607.811 | 97.10 |
| ^3B2g | 2 | 0.6661638 | 18.12724 | 146206.056 | 30.09 |
| ^3B2g | 3 | 1.2915735 | 35.14550 | 283467.622 | 5.28 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2283855 | 6.21468 | 50124.812 | 84.64 |
| ^1B3g | 2 | 0.7462129 | 20.30549 | 163774.800 | 15.03 |
| ^1B3g | 3 | 1.2690509 | 34.53263 | 278524.477 | 1.39 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2078045 | 5.65465 | 45607.811 | 97.10 |
| ^3B3g | 2 | 0.6661638 | 18.12724 | 146206.056 | 30.09 |
| ^3B3g | 3 | 1.2915735 | 35.14550 | 283467.622 | 5.28 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4145969 | 11.28175 | 90993.490 | 0.03 |
| ^1Au | 2 | 0.8774562 | 23.87680 | 192579.369 | 0.16 |
| ^1Au | 3 | 1.3961080 | 37.99003 | 306410.295 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4171079 | 11.35008 | 91544.595 | 0.13 |
| ^3Au | 2 | 0.7886530 | 21.46034 | 173089.329 | 0.52 |
| ^3Au | 3 | 1.3530342 | 36.81793 | 296956.678 | 98.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7100373724
2 ^1Ag -198.7044782703
3 ^1Ag -198.2851682524
1 ^3Ag -198.2178828216
2 ^3Ag -197.7407203817
3 ^3Ag -197.6604595942
1 ^1B3u -198.9587911112
2 ^1B3u -198.2663459910
3 ^1B3u -197.8187985326
1 ^3B3u -199.0014143238
2 ^3B3u -198.3285892984
3 ^3B3u -197.8825560654
1 ^1B2u -198.9587911112
2 ^1B2u -198.2663459910
3 ^1B2u -197.8187985326
1 ^3B2u -199.0014143238
2 ^3B2u -198.3285892984
3 ^3B2u -197.8825560654
1 ^1B1g -198.7100376938
2 ^1B1g -198.1901308805
3 ^1B1g -197.6045955047
1 ^3B1g -198.7195320225
2 ^3B1g -198.2722027602
3 ^3B1g -197.6604595942
1 ^1B1u -198.5352138613
2 ^1B1u -198.2212858772
3 ^1B1u -198.1903829718
1 ^3B1u -198.8992852911
2 ^3B1u -198.6797778403
3 ^3B1u -198.0351059198
1 ^1B2g -198.8703565757
2 ^1B2g -198.3525291249
3 ^1B2g -197.8296911210
1 ^3B2g -198.8909375504
2 ^3B2g -198.4325782149
3 ^3B2g -197.8071684945
1 ^1B3g -198.8703565757
2 ^1B3g -198.3525291249
3 ^1B3g -197.8296911210
1 ^3B3g -198.8909375504
2 ^3B3g -198.4325782149
3 ^3B3g -197.8071684945
1 ^1Au -198.6841451751
2 ^1Au -198.2212858510
3 ^1Au -197.7026339858
1 ^3Au -198.6816341558
2 ^3Au -198.3100890089
3 ^3Au -197.7457078344
Total SCF energy: -198.6767791646
Total RSTAR energy: -199.0987420273
Total CC3 energy: -199.1096214147
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2867409 | 7.80262 | 62932.358 | 0.05 |
| ^1Ag | 2 | 0.2953814 | 8.03774 | 64828.723 | 0.17 |
| ^1Ag | 3 | 0.7125036 | 19.38821 | 156376.463 | 18.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8804178 | 23.95739 | 193229.376 | 97.98 |
| ^3Ag | 2 | 1.3523897 | 36.80039 | 296815.222 | 98.59 |
| ^3Ag | 3 | 1.4313378 | 38.94868 | 314142.326 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1368618 | 3.72420 | 30037.702 | 89.05 |
| ^1B3u | 2 | 0.7238536 | 19.69706 | 158867.511 | 8.71 |
| ^1B3u | 3 | 1.1558655 | 31.45270 | 253683.146 | 0.85 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0972558 | 2.64646 | 21345.171 | 97.83 |
| ^3B3u | 2 | 0.6590142 | 17.93269 | 144636.906 | 17.91 |
| ^3B3u | 3 | 1.0840357 | 29.49811 | 237918.341 | 2.31 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1368618 | 3.72420 | 30037.702 | 89.05 |
| ^1B2u | 2 | 0.7238536 | 19.69706 | 158867.511 | 8.71 |
| ^1B2u | 3 | 1.1558655 | 31.45270 | 253683.146 | 0.85 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0972558 | 2.64646 | 21345.171 | 97.83 |
| ^3B2u | 2 | 0.6590142 | 17.93269 | 144636.906 | 17.91 |
| ^3B2u | 3 | 1.0840357 | 29.49811 | 237918.341 | 2.31 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2867410 | 7.80262 | 62932.368 | 0.02 |
| ^1B1g | 2 | 0.7169766 | 19.50993 | 157358.180 | 0.06 |
| ^1B1g | 3 | 1.4877608 | 40.48403 | 326525.741 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2730726 | 7.43068 | 59932.515 | 0.10 |
| ^3B1g | 2 | 0.6380323 | 17.36174 | 140031.906 | 0.21 |
| ^3B1g | 3 | 1.4313378 | 38.94868 | 314142.326 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5443718 | 14.81311 | 119475.804 | 92.81 |
| ^1B1u | 2 | 0.6803792 | 18.51406 | 149325.983 | 0.06 |
| ^1B1u | 3 | 0.7390265 | 20.10993 | 162197.557 | 5.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2031955 | 5.52923 | 44596.263 | 99.54 |
| ^3B1u | 2 | 0.3228499 | 8.78519 | 70857.352 | 0.63 |
| ^3B1u | 3 | 1.0562146 | 28.74106 | 231812.312 | 95.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2163482 | 5.88713 | 47482.943 | 77.91 |
| ^1B2g | 2 | 0.6462357 | 17.58497 | 141832.346 | 19.77 |
| ^1B2g | 3 | 1.1529313 | 31.37286 | 253039.178 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2017649 | 5.49030 | 44282.280 | 95.50 |
| ^3B2g | 2 | 0.5596222 | 15.22810 | 122822.881 | 37.74 |
| ^3B2g | 3 | 1.1708775 | 31.86120 | 256977.909 | 3.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2163482 | 5.88713 | 47482.943 | 77.91 |
| ^1B3g | 2 | 0.6462357 | 17.58497 | 141832.346 | 19.77 |
| ^1B3g | 3 | 1.1529313 | 31.37286 | 253039.178 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2017649 | 5.49030 | 44282.280 | 95.50 |
| ^3B3g | 2 | 0.5596222 | 15.22810 | 122822.881 | 37.74 |
| ^3B3g | 3 | 1.1708775 | 31.86120 | 256977.909 | 3.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3179076 | 8.65071 | 69772.646 | 0.03 |
| ^1Au | 2 | 0.6803790 | 18.51406 | 149325.935 | 0.06 |
| ^1Au | 3 | 1.3926966 | 37.89720 | 305661.579 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3206643 | 8.72572 | 70377.687 | 0.10 |
| ^3Au | 2 | 0.5908979 | 16.07915 | 129687.106 | 0.21 |
| ^3Au | 3 | 1.3492186 | 36.71411 | 296119.260 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8228804922
2 ^1Ag -198.8142400153
3 ^1Ag -198.3971178158
1 ^3Ag -198.2292035882
2 ^3Ag -197.7572317420
3 ^3Ag -197.6782836459
1 ^1B3u -198.9727595725
2 ^1B3u -198.3857677656
3 ^1B3u -197.9537559451
1 ^3B3u -199.0123656590
2 ^3B3u -198.4506071744
3 ^3B3u -198.0255856814
1 ^1B2u -198.9727595725
2 ^1B2u -198.3857677656
3 ^1B2u -197.9537559451
1 ^3B2u -199.0123656590
2 ^3B2u -198.4506071744
3 ^3B2u -198.0255856814
1 ^1B1g -198.8228804456
2 ^1B1g -198.3926447871
3 ^1B1g -197.6218606569
1 ^3B1g -198.8365487807
2 ^3B1g -198.4715890985
3 ^3B1g -197.6782836459
1 ^1B1u -198.5652495916
2 ^1B1u -198.4292421658
3 ^1B1u -198.3705949631
1 ^3B1u -198.9064258863
2 ^3B1u -198.7867715609
3 ^3B1u -198.0534067979
1 ^1B2g -198.8932732035
2 ^1B2g -198.4633856926
3 ^1B2g -197.9566900750
1 ^3B2g -198.9078564995
2 ^3B2g -198.5499991856
3 ^3B2g -197.9387438983
1 ^1B3g -198.8932732035
2 ^1B3g -198.4633856926
3 ^1B3g -197.9566900750
1 ^3B3g -198.9078564995
2 ^3B3g -198.5499991856
3 ^3B3g -197.9387438983
1 ^1Au -198.7917138438
2 ^1Au -198.4292423872
3 ^1Au -197.7169247741
1 ^3Au -198.7889570769
2 ^3Au -198.5187234750
3 ^3Au -197.7604027811
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2102.075 381.267
Date and time (Linux) : Wed Oct 9 09:58:16 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 minutes 2 seconds
Total wall time used in DALTON: 6 minutes 21 seconds
Date and time (Linux) : Wed Oct 9 09:58:16 2019
Host name : nazare014.cluster
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