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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:04:28 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.70000000 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 1.7000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
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: 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 30.750147 0.000000 1.000000 0.000000
IC 30.750147 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 16435.01 MHz ( 0.548213 cm-1)
@ Nuclear repulsion energy : 23.823529411765 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
-26.383841 -1.653783 -0.795295
Huckel EHT eigenvalues for symmetry : 2
-0.764479
Huckel EHT eigenvalues for symmetry : 3
-0.764479
Huckel EHT eigenvalues for symmetry : 5
-26.382569 -1.520667 -0.634245
Huckel EHT eigenvalues for symmetry : 6
-0.695521
Huckel EHT eigenvalues for symmetry : 7
-0.695521
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:04:28 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.571766428 9.05D-01 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.005101
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.601610733 1.86D-01 -2.98D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002541
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.603445624 4.91D-02 -1.83D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003416
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.603626231 1.33D-02 -1.81D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003011
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.603635023 2.09D-03 -8.79D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003141
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.603635242 2.30D-04 -2.20D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003127
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.603635246 3.00D-05 -3.93D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.603635246 1.67D-06 -6.95D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003128
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.603635246 3.12D-07 -1.14D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.603635246486 3.12D-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 -26.45336620 -1.65188407 -0.62370546 1.44719927 1.51752786
3.82367394 3.90638843 7.59687028
2 B3u -0.75654805 1.28163715 3.87377661
3 B2u -0.75654805 1.28163715 3.87377661
4 B1g 3.90638843
5 B1u -26.45325309 -1.56166528 -0.09578471 1.42059971 2.10559910
3.90880940 4.17080643 7.78638478
6 B2g -0.70607635 1.48208034 3.92097060
7 B3g -0.70607635 1.48208034 3.92097060
8 Au 3.90880940
E(LUMO) : -0.09578471 au (symmetry 5)
- E(HOMO) : -0.62370546 au (symmetry 1)
------------------------------------------
gap : 0.52792075 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.603635246486
@ Nuclear repulsion: 23.823529411765
@ Electronic energy: -222.427164658251
@ Final gradient norm: 0.000000312295
Date and time (Linux) : Wed Oct 9 10:04:28 2019
Host name : nazare077.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 0.0008 0.0078 0.2969 0.2173 -0.0245 -0.0000
2 F :s 0.0014 0.6976 0.1141 1.3690 0.9201 -0.1102 -0.0000
3 F :s 0.0001 -0.0081 -0.0160 -1.6481 -1.2737 0.1226 0.0000
4 F :pz -0.0005 -0.0292 0.6167 -0.5725 0.8304 0.0437 -0.0000
5 F :pz 0.0003 -0.0020 0.0466 0.5345 -0.9481 -0.0774 0.0000
6 F :dxx -0.0004 -0.0014 0.0035 0.0769 0.0573 0.2028 -0.3535
7 F :dyy -0.0004 -0.0014 0.0035 0.0769 0.0573 0.2028 0.3535
8 F :dzz -0.0006 0.0002 -0.0052 0.0573 0.0576 -0.4086 0.0000
Orbital 8
1 F :s 0.3976
2 F :s 2.8785
3 F :s -0.9114
4 F :pz 0.0132
5 F :pz 0.0137
6 F :dxx -0.5586
7 F :dyy -0.5586
8 F :dzz -0.5753
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6987 -0.9294 -0.0308
2 F :px -0.0066 1.1130 0.0516
3 F :dxz -0.0035 -0.0140 0.7068
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6987 -0.9294 -0.0308
2 F :py -0.0066 1.1130 0.0516
3 F :dyz -0.0035 -0.0140 0.7068
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7071
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 0.0032 -0.0038 -0.1877 0.4013 -0.0000 -0.1310
2 F :s 0.0016 0.7324 -0.1200 -0.8782 1.6263 -0.0000 -0.5826
3 F :s -0.0006 -0.0089 -0.0126 1.0155 -2.3404 0.0000 0.6861
4 F :pz -0.0005 0.0424 0.7031 -0.8026 -0.5436 -0.0000 0.1881
5 F :pz 0.0007 -0.0053 0.1088 1.1106 1.0529 -0.0000 -0.4115
6 F :dxx -0.0003 -0.0004 -0.0016 -0.0502 0.0566 0.3536 -0.1927
7 F :dyy -0.0003 -0.0004 -0.0016 -0.0502 0.0566 -0.3536 -0.1927
8 F :dzz -0.0006 -0.0024 0.0017 -0.0378 0.1555 0.0000 0.4192
Orbital 8
1 F :s -0.3321
2 F :s -2.6801
3 F :s 0.4840
4 F :pz -0.0791
5 F :pz 0.2473
6 F :dxx 0.6119
7 F :dyy 0.6119
8 F :dzz 0.5414
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7292 -0.9330 0.0483
2 F :px -0.0098 1.2459 -0.0770
3 F :dxz -0.0002 0.0212 0.7077
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7292 -0.9330 0.0483
2 F :py -0.0098 1.2459 -0.0770
3 F :dyz -0.0002 0.0212 0.7077
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7071
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 10:04:28 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4534
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4533
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -199.0480111614163263
Iter. 1: Coupled cluster CC2 energy : -199.0480680842444201
Iter. 2: Coupled cluster CC2 energy : -199.0577042769175193
Iter. 3: Coupled cluster CC2 energy : -199.0606636706338577
Iter. 4: Coupled cluster CC2 energy : -199.0606633366038523
Iter. 5: Coupled cluster CC2 energy : -199.0606717493296287
Iter. 6: Coupled cluster CC2 energy : -199.0606726234166217
Iter. 7: Coupled cluster CC2 energy : -199.0606731087515300
Iter. 8: Coupled cluster CC2 energy : -199.0606730213272897
Iter. 9: Coupled cluster CC2 energy : -199.0606730140152933
CC2 energy converged to within 0.10D-07 is -199.060673014015
Final 2-norm of the CC vector function: 6.19349690D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6036352465
Total MP2 energy: -199.0480111614
Total CC2 energy: -199.0606730140
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.798
Start vector guessed from diagonal
... selected element no.619
Start vector guessed from diagonal
... selected element no.415
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8789221513 23.9166883501
2 1.0588386596 28.8124655841
3 1.2201425373 33.2017673743
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.181750862698266
@@ 1 2 -198.001834354365513
@@ 1 3 -197.840530476682005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.1205 %
Double Excitation Contribution : 31.8795 %
||T1||/||T2|| : 1.4618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.805445 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.237934 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.489146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.165070
Printed all double excitations greater than 0.112924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0324 %
Double Excitation Contribution : 47.9676 %
||T1||/||T2|| : 1.0415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.256706 |
| 1 1 | 2 2 | 7 | | -0.146237 |
| 5 5 | 1 1 | 15 | | -0.653564 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.240806 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.635789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.144267
Printed all double excitations greater than 0.138517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2074 %
Double Excitation Contribution : 99.7926 %
||T1||/||T2|| : 0.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.031669 |
| 7 7 | 1 1 | 23 | | 0.031669 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.706325 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.706325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.009109
Printed all double excitations greater than 0.199792
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8413606942 22.8945891102
2 1.3215784278 35.9619783627
3 1.3804828116 37.5648481822
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.219312319773422
@@ 1 2 -197.739094586206846
@@ 1 3 -197.680190202395977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4319 %
Double Excitation Contribution (+/-): 0.2393 % / 1.3288 %
||T1||/||T2|| : 7.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.986088 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.080951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4228 %
Double Excitation Contribution (+/-): 0.6228 % / 0.9545 %
||T1||/||T2|| : 7.8995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.650146 |
| 3 3 | 1 1 | 13 | | 0.650146 |
| 6 6 | 1 1 | 21 | | 0.227857 |
| 7 7 | 1 1 | 23 | | 0.227857 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.044399 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.044399 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.025250 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.025250 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.058593 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.058593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7432 %
Double Excitation Contribution (+/-): 1.4033 % / 1.8534 %
||T1||/||T2|| : 5.4503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.691969 |
| 3 3 | 1 1 | 13 | | -0.691969 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.068252 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.068252 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.040098 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.041709 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.040098 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.041709 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.074974 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.074974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.196716
Printed all double excitations greater than 0.036093
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.791
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0716527022 1.9497692096
2 1.1935691540 32.4786688318
3 1.4741102671 40.1125808450
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.989020311801738
@@ 2 2 -197.867103859974804
@@ 2 3 -197.586562746949681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0876 %
Double Excitation Contribution : 7.9124 %
||T1||/||T2|| : 3.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.957365 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.243084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1390 %
Double Excitation Contribution : 81.8610 %
||T1||/||T2|| : 0.4707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.297684 |
| 1 2 | 2 1 | 6 | | -0.196639 |
| 5 6 | 1 1 | 13 | | -0.216467 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.902715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.085180
Printed all double excitations greater than 0.180954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4808 %
Double Excitation Contribution : 12.5192 %
||T1||/||T2|| : 2.6434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.922290 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.225757 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | 0.201190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.187062
Printed all double excitations greater than 0.070765
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0371627988 1.0112511955
2 1.1677114942 31.7750461141
3 1.4486617243 39.4200907712
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.023510215251065
@@ 2 2 -197.892961519849763
@@ 2 3 -197.612011289677469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1571 %
Double Excitation Contribution (+/-): 0.2761 % / 1.5668 %
||T1||/||T2|| : 7.2981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.987287 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027499 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.102234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1590 %
Double Excitation Contribution (+/-): 0.1766 % / 53.6644 %
||T1||/||T2|| : 0.9259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.514555 |
| 1 2 | 2 1 | 6 | | 0.321701 |
| 5 6 | 1 1 | 13 | | 0.273675 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.730483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.135881
Printed all double excitations greater than 0.146753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3891 %
Double Excitation Contribution (+/-): 1.3541 % / 2.2568 %
||T1||/||T2|| : 5.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.949246 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 2 1 1 | 10 16 | (+) 295 | -0.055263 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.087360 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.094213 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.079251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038005
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.816
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0716527022 1.9497692096
2 1.1935691540 32.4786688318
3 1.4741102671 40.1125808450
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.989020311801738
@@ 3 2 -197.867103859974804
@@ 3 3 -197.586562746949681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0876 %
Double Excitation Contribution : 7.9124 %
||T1||/||T2|| : 3.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.957365 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.243084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1390 %
Double Excitation Contribution : 81.8610 %
||T1||/||T2|| : 0.4707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.297684 |
| 1 3 | 2 1 | 7 | | -0.196639 |
| 5 7 | 1 1 | 14 | | -0.216467 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.902715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.085180
Printed all double excitations greater than 0.180954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4808 %
Double Excitation Contribution : 12.5192 %
||T1||/||T2|| : 2.6434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.922290 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.225757 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | 0.201190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.187062
Printed all double excitations greater than 0.070765
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0371627988 1.0112511955
2 1.1677114942 31.7750461141
3 1.4486617243 39.4200907712
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.023510215251065
@@ 3 2 -197.892961519849763
@@ 3 3 -197.612011289677469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1571 %
Double Excitation Contribution (+/-): 0.2761 % / 1.5668 %
||T1||/||T2|| : 7.2981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.987287 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.102234 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1590 %
Double Excitation Contribution (+/-): 0.1766 % / 53.6644 %
||T1||/||T2|| : 0.9259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.514555 |
| 1 3 | 2 1 | 7 | | 0.321701 |
| 5 7 | 1 1 | 14 | | 0.273675 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.730483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.135881
Printed all double excitations greater than 0.146753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3891 %
Double Excitation Contribution (+/-): 1.3541 % / 2.2568 %
||T1||/||T2|| : 5.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.949246 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 3 1 1 | 15 17 | (+) 319 | -0.055263 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.087360 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.094213 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.079251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038005
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.271
Start vector guessed from diagonal
... selected element no.736
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2201425392 33.2017674244
2 1.3200979110 35.9216914523
3 1.4075229297 38.3006472254
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.840530474841785
@@ 4 2 -197.740575102965380
@@ 4 3 -197.653150084277939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1038 %
Double Excitation Contribution : 99.8962 %
||T1||/||T2|| : 0.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.022406 |
| 7 6 | 1 1 | 8 | | 0.022406 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.006445
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3160 %
Double Excitation Contribution : 98.6840 %
||T1||/||T2|| : 0.1155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.080916 |
| 3 2 | 1 1 | 3 | | 0.080910 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.992779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.022943
Printed all double excitations greater than 0.198680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7875 %
Double Excitation Contribution : 10.2125 %
||T1||/||T2|| : 2.9651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.666299 |
| 3 2 | 1 1 | 3 | | -0.666599 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.108394 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.108343 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.171822 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.171732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.189513
Printed all double excitations greater than 0.063914
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2201363091 33.2015978965
2 1.3200046731 35.9191543180
3 1.3804828967 37.5648504978
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.840536704877593
@@ 4 2 -197.740668340939465
@@ 4 3 -197.680190117298309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4279 %
Double Excitation Contribution (+/-): 0.0051 % / 99.5670 %
||T1||/||T2|| : 0.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.045499 |
| 7 6 | 1 1 | 8 | | 0.045502 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.997799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.013082
Printed all double excitations greater than 0.199572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7192 %
Double Excitation Contribution (+/-): 0.0960 % / 94.1848 %
||T1||/||T2|| : 0.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.168915 |
| 3 2 | 1 1 | 3 | | 0.168899 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.969837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.047830
Printed all double excitations greater than 0.194197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7430 %
Double Excitation Contribution (+/-): 1.4035 % / 1.8535 %
||T1||/||T2|| : 5.4501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.691969 |
| 3 2 | 1 1 | 3 | | 0.691972 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.068255 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.068252 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.040102 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.041712 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.040102 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.041713 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.074971 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.074977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.196716
Printed all double excitations greater than 0.036094
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.714
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4795145214 13.0482538765
2 0.9848525636 26.7992014975
3 1.2701790750 34.5633308259
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.581158492598291
@@ 5 2 -198.075820450445519
@@ 5 3 -197.790493938993706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9854 %
Double Excitation Contribution : 3.0146 %
||T1||/||T2|| : 5.6720
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 | | 0.961091 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041567 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.060755 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.063367 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.062392 |
| 3 1 7 1 | 2 2 1 2 | 25 7 | 175 | 0.036131 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.052810 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.052810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196962
Printed all double excitations greater than 0.034725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2673 %
Double Excitation Contribution : 15.7327 %
||T1||/||T2|| : 2.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.910994 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.345796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.183594
Printed all double excitations greater than 0.079329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6088 %
Double Excitation Contribution : 99.3912 %
||T1||/||T2|| : 0.0783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.052862 |
| 3 7 | 1 1 | 24 | | 0.052862 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.704860 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.704860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.015605
Printed all double excitations greater than 0.199390
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0581473921 1.5822710278
2 0.9241428686 25.1472066611
3 1.2686794579 34.5225241694
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.002525621893199
@@ 5 2 -198.136530145462274
@@ 5 3 -197.791993556070281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6284 %
Double Excitation Contribution (+/-): 0.0902 % / 0.2814 %
||T1||/||T2|| : 16.3745
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 | | 0.994443 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012719 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.017318 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.019675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.012191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3519 %
Double Excitation Contribution (+/-): 0.2362 % / 1.4119 %
||T1||/||T2|| : 7.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.985073 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.085393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5738 %
Double Excitation Contribution (+/-): 0.3293 % / 68.0969 %
||T1||/||T2|| : 0.6793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.388402 |
| 3 7 | 1 1 | 24 | | 0.388402 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.581657 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.581657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.112381
Printed all double excitations greater than 0.165440
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.146
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1150556249 3.1308228137
2 1.1506406593 31.3105250667
3 1.5049266812 40.9511381290
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.945617389150613
@@ 6 2 -197.910032354757845
@@ 6 3 -197.555746332850674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7600 %
Double Excitation Contribution : 9.2400 %
||T1||/||T2|| : 3.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.950600 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.267189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.190536
Printed all double excitations greater than 0.060795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1228 %
Double Excitation Contribution : 80.8772 %
||T1||/||T2|| : 0.4863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.299596 |
| 1 6 | 2 1 | 15 | | -0.198325 |
| 5 2 | 1 1 | 5 | | -0.238734 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.897313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.087459
Printed all double excitations greater than 0.179863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8726 %
Double Excitation Contribution : 21.1274 %
||T1||/||T2|| : 1.9321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.340308 |
| 1 6 | 2 1 | 15 | | 0.417521 |
| 5 2 | 2 1 | 6 | | 0.705553 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.225287 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.253184 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.217405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.177620
Printed all double excitations greater than 0.091929
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0890274651 2.4225605575
2 1.1217230836 30.5236378056
3 1.4840667551 40.3835106655
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.971645548937232
@@ 6 2 -197.938949930395324
@@ 6 3 -197.576606258942689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9547 %
Double Excitation Contribution (+/-): 0.2633 % / 1.7820 %
||T1||/||T2|| : 6.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.986468 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.111742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2426 %
Double Excitation Contribution (+/-): 0.1657 % / 53.5916 %
||T1||/||T2|| : 0.9275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.508024 |
| 1 6 | 2 1 | 15 | | -0.320417 |
| 5 2 | 1 1 | 5 | | -0.298015 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.730105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.136004
Printed all double excitations greater than 0.146639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2486 %
Double Excitation Contribution (+/-): 1.3163 % / 4.4351 %
||T1||/||T2|| : 4.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | -0.712348 |
| 5 2 | 2 1 | 6 | | 0.650668 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.141042 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.055446 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.077772 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | -0.074145 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.063461 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | 0.062523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194163
Printed all double excitations greater than 0.047964
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.147
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1150556249 3.1308228137
2 1.1506406593 31.3105250667
3 1.5049266812 40.9511381290
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.945617389150613
@@ 7 2 -197.910032354757845
@@ 7 3 -197.555746332850674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7600 %
Double Excitation Contribution : 9.2400 %
||T1||/||T2|| : 3.1341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.950600 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.267189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.190536
Printed all double excitations greater than 0.060795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1228 %
Double Excitation Contribution : 80.8772 %
||T1||/||T2|| : 0.4863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.299596 |
| 1 7 | 2 1 | 16 | | -0.198325 |
| 5 3 | 1 1 | 6 | | -0.238734 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.897313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.087459
Printed all double excitations greater than 0.179863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8726 %
Double Excitation Contribution : 21.1274 %
||T1||/||T2|| : 1.9321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.340308 |
| 1 7 | 2 1 | 16 | | 0.417521 |
| 5 3 | 2 1 | 7 | | 0.705553 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.217405 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.225287 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.253184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.177620
Printed all double excitations greater than 0.091929
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0890274651 2.4225605575
2 1.1217230836 30.5236378056
3 1.4840667551 40.3835106655
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.971645548937232
@@ 7 2 -197.938949930395324
@@ 7 3 -197.576606258942689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9547 %
Double Excitation Contribution (+/-): 0.2633 % / 1.7820 %
||T1||/||T2|| : 6.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.986468 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.111742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2426 %
Double Excitation Contribution (+/-): 0.1657 % / 53.5916 %
||T1||/||T2|| : 0.9275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.508024 |
| 1 7 | 2 1 | 16 | | -0.320417 |
| 5 3 | 1 1 | 6 | | -0.298015 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.730105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.136004
Printed all double excitations greater than 0.146639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2486 %
Double Excitation Contribution (+/-): 1.3163 % / 4.4351 %
||T1||/||T2|| : 4.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | -0.712348 |
| 5 3 | 2 1 | 7 | | 0.650668 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.074145 |
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.063461 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.141042 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.055446 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.077772 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | 0.062523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.194163
Printed all double excitations greater than 0.047964
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.376
Start vector guessed from diagonal
... selected element no.755
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 1.2701210441 34.5617517251
2 1.2701791354 34.5633324697
3 1.3674418093 37.2099844587
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.790551969880880
@@ 8 2 -197.790493878584641
@@ 8 3 -197.693231204677602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7108 %
Double Excitation Contribution : 99.2892 %
||T1||/||T2|| : 0.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.057302 |
| 3 6 | 1 1 | 8 | | -0.057279 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.704445 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.704173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.016862
Printed all double excitations greater than 0.199288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6086 %
Double Excitation Contribution : 99.3914 %
||T1||/||T2|| : 0.0783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.052859 |
| 3 6 | 1 1 | 8 | | 0.052851 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.704912 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.704809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.015603
Printed all double excitations greater than 0.199390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7661 %
Double Excitation Contribution : 9.2339 %
||T1||/||T2|| : 3.1352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.673154 |
| 3 6 | 1 1 | 8 | | -0.673256 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.101521 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.152512 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.152486 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.101538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.190542
Printed all double excitations greater than 0.060775
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2699580538 34.5573165337
2 1.2701147283 34.5615798631
3 1.3386833340 36.4274265379
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.790714960169623
@@ 8 2 -197.790558285693237
@@ 8 3 -197.721989679979970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5438 %
Double Excitation Contribution (+/-): 0.0836 % / 95.3726 %
||T1||/||T2|| : 0.2182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.149051 |
| 3 6 | 1 1 | 8 | | 0.149053 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.690157 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.690171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.042632
Printed all double excitations greater than 0.195403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7721 %
Double Excitation Contribution (+/-): 0.0206 % / 97.2073 %
||T1||/||T2|| : 0.1689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.112822 |
| 3 6 | 1 1 | 8 | | -0.112819 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697069 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.033299
Printed all double excitations greater than 0.197208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6811 %
Double Excitation Contribution (+/-): 1.3047 % / 2.0142 %
||T1||/||T2|| : 5.3973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.692321 |
| 3 6 | 1 1 | 8 | | 0.692356 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.040936 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.042561 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.069553 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.069548 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.040939 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.042565 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.063834 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.039203 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.063827 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.039205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036436
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0606730140152933
Iter. 1: Coupled cluster CCSD energy : -199.0383559320579820
Iter. 2: Coupled cluster CCSD energy : -199.0480306495015839
Iter. 3: Coupled cluster CCSD energy : -199.0602644451487322
Iter. 4: Coupled cluster CCSD energy : -199.0613926064213217
Iter. 5: Coupled cluster CCSD energy : -199.0616335179186933
Iter. 6: Coupled cluster CCSD energy : -199.0616166394582081
Iter. 7: Coupled cluster CCSD energy : -199.0616461221610223
Iter. 8: Coupled cluster CCSD energy : -199.0616153466450271
Iter. 9: Coupled cluster CCSD energy : -199.0616104019758836
Iter. 10: Coupled cluster CCSD energy : -199.0616125832202385
Iter. 11: Coupled cluster CCSD energy : -199.0616106908858285
Iter. 12: Coupled cluster CCSD energy : -199.0616110196740181
Iter. 13: Coupled cluster CCSD energy : -199.0616105569823731
Iter. 14: Coupled cluster CCSD energy : -199.0616107346025672
Iter. 15: Coupled cluster CCSD energy : -199.0616108433176805
Iter. 16: Coupled cluster CCSD energy : -199.0616109401969993
Iter. 17: Coupled cluster CCSD energy : -199.0616109558269500
Iter. 18: Coupled cluster CCSD energy : -199.0616109537594696
CCSD energy converged to within 0.10D-07 is -199.061610953759
Final 2-norm of the CC vector function: 2.04850258D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6036352465
Total RSTAR energy: -199.0606730140
Total CCSD energy: -199.0616109538
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1958269362 5.3287219991
2 0.1977517221 5.3810980887
3 0.5940031672 16.1636484042
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.865784017578875
@@ 1 2 -198.863859231641186
@@ 1 3 -198.467607786576309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0286 %
Double Excitation Contribution : 99.9714 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.007641 |
| 3 3 | 1 1 | 13 | | -0.007641 |
| 6 6 | 1 1 | 21 | | -0.008436 |
| 7 7 | 1 1 | 23 | | 0.008436 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.545565 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.545565 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.440350 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.440350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.003381
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0447 %
Double Excitation Contribution : 99.9553 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.007731 |
| 3 3 | 1 1 | 13 | | 0.007731 |
| 5 5 | 1 1 | 15 | | 0.012330 |
| 6 6 | 1 1 | 21 | | -0.008520 |
| 7 7 | 1 1 | 23 | | -0.008520 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.540495 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.540495 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.446318 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.446318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.004230
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8763 %
Double Excitation Contribution : 90.1237 %
||T1||/||T2|| : 0.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.149217 |
| 1 1 | 2 2 | 7 | | 0.102460 |
| 5 5 | 1 1 | 15 | | -0.253957 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.896521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.062853
Printed all double excitations greater than 0.189867
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8318148319 22.6348329826
2 1.3115256848 35.6884293113
3 1.3284041621 36.1477160403
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.229796121850569
@@ 1 2 -197.750085268925261
@@ 1 3 -197.733206791684268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8238 %
Double Excitation Contribution (+/-): 0.1005 % / 3.0756 %
||T1||/||T2|| : 5.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.977877 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.150011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2495 %
Double Excitation Contribution (+/-): 0.8220 % / 41.9285 %
||T1||/||T2|| : 1.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.169257 |
| 2 2 | 1 1 | 11 | | 0.384048 |
| 3 3 | 1 1 | 13 | | 0.384048 |
| 5 5 | 1 1 | 15 | | 0.341849 |
| 6 6 | 1 1 | 21 | | 0.231216 |
| 7 7 | 1 1 | 23 | | 0.231216 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.609787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.151327
Printed all double excitations greater than 0.130768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0364 %
Double Excitation Contribution (+/-): 0.4518 % / 17.5118 %
||T1||/||T2|| : 2.1370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.187506 |
| 2 2 | 1 1 | 11 | | 0.508519 |
| 3 3 | 1 1 | 13 | | 0.508519 |
| 5 5 | 1 1 | 15 | | -0.251611 |
| 6 6 | 1 1 | 21 | | 0.287024 |
| 7 7 | 1 1 | 23 | | 0.287024 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.400588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.181148
Printed all double excitations greater than 0.084767
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0555197431 1.5107690619
2 0.6000253136 16.3275193438
3 1.0610305078 28.8721088063
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.006091210617654
@@ 2 2 -198.461585640168323
@@ 2 3 -198.000580445958860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2322 %
Double Excitation Contribution : 17.7678 %
||T1||/||T2|| : 2.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.904781 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.402955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.181364
Printed all double excitations greater than 0.084304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5784 %
Double Excitation Contribution : 82.4216 %
||T1||/||T2|| : 0.4618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.087458 |
| 5 6 | 1 1 | 13 | | -0.400997 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.877563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.083853
Printed all double excitations greater than 0.181573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5505 %
Double Excitation Contribution : 99.4495 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.053421 |
| 1 2 | 3 1 | 7 | | -0.017346 |
| 5 6 | 1 1 | 13 | | -0.029472 |
| 5 6 | 3 1 | 15 | | -0.028171 |
| 5 6 | 5 1 | 17 | | -0.020449 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.752015 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.640719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.014839
Printed all double excitations greater than 0.199449
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0312376152 0.8500187494
2 0.5204438290 14.1619969916
3 1.0372118159 28.2239692292
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.030373338545417
@@ 2 2 -198.541167124723188
@@ 2 3 -198.024399137871484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3001 %
Double Excitation Contribution (+/-): 0.1001 % / 3.5998 %
||T1||/||T2|| : 5.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.977896 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.176661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196265
Printed all double excitations greater than 0.038470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7665 %
Double Excitation Contribution (+/-): 1.2136 % / 63.0199 %
||T1||/||T2|| : 0.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.157430 |
| 5 6 | 1 1 | 13 | | 0.557787 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.769871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.119610
Printed all double excitations greater than 0.160292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6871 %
Double Excitation Contribution (+/-): 0.3372 % / 97.9757 %
||T1||/||T2|| : 0.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.089151 |
| 1 2 | 3 1 | 7 | | 0.029363 |
| 5 6 | 1 1 | 13 | | 0.043452 |
| 5 6 | 3 1 | 15 | | 0.058809 |
| 5 6 | 5 1 | 17 | | 0.043502 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.803282 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.564053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.025978
Printed all double excitations greater than 0.198306
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0555197431 1.5107690619
2 0.6000253136 16.3275193438
3 1.0610305078 28.8721088063
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.006091210617654
@@ 3 2 -198.461585640168323
@@ 3 3 -198.000580445958860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2322 %
Double Excitation Contribution : 17.7678 %
||T1||/||T2|| : 2.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.904781 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.402955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.181364
Printed all double excitations greater than 0.084304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5784 %
Double Excitation Contribution : 82.4216 %
||T1||/||T2|| : 0.4618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.087458 |
| 5 7 | 1 1 | 14 | | -0.400997 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.877563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.083853
Printed all double excitations greater than 0.181573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5505 %
Double Excitation Contribution : 99.4495 %
||T1||/||T2|| : 0.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.053421 |
| 1 3 | 3 1 | 8 | | -0.017346 |
| 5 7 | 1 1 | 14 | | -0.029472 |
| 5 7 | 3 1 | 16 | | -0.028171 |
| 5 7 | 5 1 | 18 | | -0.020449 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.752015 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.640719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.014839
Printed all double excitations greater than 0.199449
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0312376152 0.8500187494
2 0.5204438290 14.1619969916
3 1.0372118159 28.2239692292
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.030373338545417
@@ 3 2 -198.541167124723188
@@ 3 3 -198.024399137871484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3001 %
Double Excitation Contribution (+/-): 0.1001 % / 3.5998 %
||T1||/||T2|| : 5.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.977896 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.176661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196265
Printed all double excitations greater than 0.038470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7665 %
Double Excitation Contribution (+/-): 1.2136 % / 63.0199 %
||T1||/||T2|| : 0.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.157430 |
| 5 7 | 1 1 | 14 | | 0.557787 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.769871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.119610
Printed all double excitations greater than 0.160292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6871 %
Double Excitation Contribution (+/-): 0.3372 % / 97.9757 %
||T1||/||T2|| : 0.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.089151 |
| 1 3 | 3 1 | 8 | | 0.029363 |
| 5 7 | 1 1 | 14 | | 0.043452 |
| 5 7 | 3 1 | 16 | | 0.058809 |
| 5 7 | 5 1 | 18 | | 0.043502 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.803282 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.564053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.025978
Printed all double excitations greater than 0.198306
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1958272835 5.3287314508
2 0.7013336238 19.0842586978
3 1.4545790697 39.5811099289
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.865783670233469
@@ 4 2 -198.360277329916300
@@ 4 3 -197.607031884077770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0144 %
Double Excitation Contribution : 99.9856 %
||T1||/||T2|| : 0.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.005424 |
| 3 2 | 1 1 | 3 | | -0.005424 |
| 6 7 | 1 1 | 10 | | 0.005986 |
| 7 6 | 1 1 | 8 | | 0.005986 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.774511 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.625143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002400
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0660 %
Double Excitation Contribution : 99.9340 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.014055 |
| 3 2 | 1 1 | 3 | | 0.014055 |
| 6 7 | 1 1 | 10 | | 0.010843 |
| 7 6 | 1 1 | 8 | | 0.010843 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.605472 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.755091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.005137
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5062 %
Double Excitation Contribution : 5.4938 %
||T1||/||T2|| : 4.1476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.654001 |
| 3 2 | 1 1 | 3 | | -0.654101 |
| 6 7 | 1 1 | 10 | | 0.211509 |
| 7 6 | 1 1 | 8 | | -0.211546 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.079796 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.079788 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.115681 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.115667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.194429
Printed all double excitations greater than 0.046878
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1933321241 5.2608347093
2 0.6142191084 16.7137521465
3 1.4007912878 38.1174699289
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.868278829649512
@@ 4 2 -198.447391845405349
@@ 4 3 -197.660819666009331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0561 %
Double Excitation Contribution (+/-): 0.0292 % / 99.9148 %
||T1||/||T2|| : 0.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.010102 |
| 3 2 | 1 1 | 3 | | -0.010102 |
| 6 7 | 1 1 | 10 | | -0.012274 |
| 7 6 | 1 1 | 8 | | 0.012274 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.789709 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.605018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.004735
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2341 %
Double Excitation Contribution (+/-): 0.0642 % / 99.7017 %
||T1||/||T2|| : 0.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.026756 |
| 3 2 | 1 1 | 3 | | 0.026756 |
| 6 7 | 1 1 | 10 | | -0.019926 |
| 7 6 | 1 1 | 8 | | 0.019926 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.584399 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.770276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.009676
Printed all double excitations greater than 0.199766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8494 %
Double Excitation Contribution (+/-): 0.1246 % / 2.0259 %
||T1||/||T2|| : 6.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.634491 |
| 3 2 | 1 1 | 3 | | 0.634491 |
| 6 7 | 1 1 | 10 | | 0.294176 |
| 7 6 | 1 1 | 8 | | 0.294176 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.070093 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.070093 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.041298 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.041298 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.046044 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.046044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029330
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4865412271 13.2394602651
2 0.6951735525 18.9166346287
3 0.7422723564 20.1982582775
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.575069726640237
@@ 5 2 -198.366437401295741
@@ 5 3 -198.319338597392630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6570 %
Double Excitation Contribution : 8.3430 %
||T1||/||T2|| : 3.3145
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 | | 0.930775 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.071807 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.108523 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.109262 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.136936 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.136936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0669 %
Double Excitation Contribution : 99.9331 %
||T1||/||T2|| : 0.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.014172 |
| 3 7 | 1 1 | 24 | | 0.014172 |
| 6 2 | 1 1 | 13 | | -0.010898 |
| 7 3 | 1 1 | 15 | | 0.010898 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.684194 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.684194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.005173
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7549 %
Double Excitation Contribution : 94.2451 %
||T1||/||T2|| : 0.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.185113 |
| 5 1 | 1 2 | 7 | | -0.149666 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.651320 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.651320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.047979
Printed all double excitations greater than 0.194160
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0490512047 1.3347511759
2 0.2023101501 5.5051392235
3 0.9075258905 24.6950356858
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.012559749101854
@@ 5 2 -198.859300803675836
@@ 5 3 -198.154085063300954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6323 %
Double Excitation Contribution (+/-): 0.0837 % / 0.2841 %
||T1||/||T2|| : 16.4598
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 | | 0.994425 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1746 %
Double Excitation Contribution (+/-): 0.0288 % / 99.7966 %
||T1||/||T2|| : 0.0418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.012947 |
| 3 7 | 1 1 | 24 | | 0.012947 |
| 5 1 | 1 1 | 1 | | 0.010438 |
| 5 1 | 1 2 | 7 | | 0.032236 |
| 6 2 | 1 1 | 13 | | -0.010044 |
| 7 3 | 1 1 | 15 | | -0.010044 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.703316 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.703316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.008358
Printed all double excitations greater than 0.199825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4307 %
Double Excitation Contribution (+/-): 0.0925 % / 4.4767 %
||T1||/||T2|| : 4.5700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.970419 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.191415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195377
Printed all double excitations greater than 0.042752
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0830041233 2.2586570903
2 0.5694847011 15.4964670034
3 1.0467881718 28.4845551283
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.978606830453913
@@ 6 2 -198.492126252655595
@@ 6 3 -198.014822781996827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9128 %
Double Excitation Contribution : 24.0872 %
||T1||/||T2|| : 1.7753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.869442 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.475041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.174256
Printed all double excitations greater than 0.098157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.4007 %
Double Excitation Contribution : 75.5993 %
||T1||/||T2|| : 0.5681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.478043 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.838872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.098794
Printed all double excitations greater than 0.173896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5528 %
Double Excitation Contribution : 99.4472 %
||T1||/||T2|| : 0.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.058063 |
| 1 6 | 3 1 | 16 | | -0.019603 |
| 5 2 | 1 1 | 5 | | -0.025543 |
| 5 2 | 3 1 | 7 | | -0.024432 |
| 5 2 | 5 1 | 9 | | -0.018533 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.696674 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.703574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.014870
Printed all double excitations greater than 0.199446
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0730816694 1.9886533855
2 0.4823324357 13.1249332250
3 1.0625158292 28.9125264571
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.988529284332941
@@ 6 2 -198.579278518050870
@@ 6 3 -197.999095124576712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6188 %
Double Excitation Contribution (+/-): 0.0849 % / 5.2963 %
||T1||/||T2|| : 4.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.969708 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.220437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0577 %
Double Excitation Contribution (+/-): 0.9363 % / 52.0060 %
||T1||/||T2|| : 0.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.155934 |
| 5 2 | 1 1 | 5 | | -0.652147 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.696996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.137197
Printed all double excitations greater than 0.145523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1553 %
Double Excitation Contribution (+/-): 0.3619 % / 97.4828 %
||T1||/||T2|| : 0.1484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.122339 |
| 1 6 | 3 1 | 16 | | -0.037923 |
| 5 2 | 3 1 | 7 | | -0.048250 |
| 5 2 | 5 1 | 9 | | -0.038307 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.682228 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.703685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.029362
Printed all double excitations greater than 0.197833
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0830041233 2.2586570903
2 0.5694847011 15.4964670034
3 1.0467881718 28.4845551283
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.978606830453913
@@ 7 2 -198.492126252655595
@@ 7 3 -198.014822781996855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9128 %
Double Excitation Contribution : 24.0872 %
||T1||/||T2|| : 1.7753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.869442 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.475041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.174256
Printed all double excitations greater than 0.098157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.4007 %
Double Excitation Contribution : 75.5993 %
||T1||/||T2|| : 0.5681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.478043 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.838872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.098794
Printed all double excitations greater than 0.173896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5528 %
Double Excitation Contribution : 99.4472 %
||T1||/||T2|| : 0.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.058063 |
| 1 7 | 3 1 | 17 | | -0.019603 |
| 5 3 | 1 1 | 6 | | -0.025543 |
| 5 3 | 3 1 | 8 | | -0.024432 |
| 5 3 | 5 1 | 10 | | -0.018533 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.696674 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.703574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.014870
Printed all double excitations greater than 0.199446
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0730816694 1.9886533855
2 0.4823324357 13.1249332250
3 1.0625158292 28.9125264571
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.988529284332941
@@ 7 2 -198.579278518050870
@@ 7 3 -197.999095124576712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6188 %
Double Excitation Contribution (+/-): 0.0849 % / 5.2963 %
||T1||/||T2|| : 4.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.969708 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.220437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.0577 %
Double Excitation Contribution (+/-): 0.9363 % / 52.0060 %
||T1||/||T2|| : 0.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.155934 |
| 5 3 | 1 1 | 6 | | -0.652147 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.696996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.137197
Printed all double excitations greater than 0.145523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1553 %
Double Excitation Contribution (+/-): 0.3619 % / 97.4828 %
||T1||/||T2|| : 0.1484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.122339 |
| 1 7 | 3 1 | 17 | | -0.037923 |
| 5 3 | 3 1 | 8 | | -0.048250 |
| 5 3 | 5 1 | 10 | | -0.038307 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.682228 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.703685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.029362
Printed all double excitations greater than 0.197833
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2000388833 5.4433349092
2 0.6951735525 18.9166346289
3 1.4142511976 38.4837327085
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.861572070504451
@@ 8 2 -198.366437401286845
@@ 8 3 -197.647359756116515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0151 %
Double Excitation Contribution : 99.9849 %
||T1||/||T2|| : 0.0123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.006629 |
| 3 6 | 1 1 | 8 | | -0.006629 |
| 6 3 | 1 1 | 5 | | -0.005006 |
| 7 2 | 1 1 | 3 | | 0.005006 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.704001 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.704001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.002460
Printed all double excitations greater than 0.199985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0669 %
Double Excitation Contribution : 99.9331 %
||T1||/||T2|| : 0.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.014172 |
| 3 6 | 1 1 | 8 | | 0.014172 |
| 6 3 | 1 1 | 5 | | 0.010898 |
| 7 2 | 1 1 | 3 | | 0.010898 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.684194 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.684194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.005173
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4630 %
Double Excitation Contribution : 4.5370 %
||T1||/||T2|| : 4.5871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.673509 |
| 3 6 | 1 1 | 8 | | -0.673550 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.104402 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.104398 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | -0.057583 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | 0.057582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042600
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2013965344 5.4802784766
2 0.6064847355 16.5032891548
3 1.3672301055 37.2042237033
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.860214419342526
@@ 8 2 -198.455126218273591
@@ 8 3 -197.694380848293349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0596 %
Double Excitation Contribution (+/-): 0.0287 % / 99.9116 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.013116 |
| 3 6 | 1 1 | 8 | | 0.013116 |
| 6 3 | 1 1 | 5 | | -0.009942 |
| 7 2 | 1 1 | 3 | | -0.009942 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703750 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.004884
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2342 %
Double Excitation Contribution (+/-): 0.0647 % / 99.7011 %
||T1||/||T2|| : 0.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.026358 |
| 3 6 | 1 1 | 8 | | -0.026358 |
| 6 3 | 1 1 | 5 | | 0.020452 |
| 7 2 | 1 1 | 3 | | -0.020452 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.683389 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.683389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.009679
Printed all double excitations greater than 0.199766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3961 %
Double Excitation Contribution (+/-): 0.1835 % / 1.4204 %
||T1||/||T2|| : 7.8325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.665184 |
| 3 6 | 1 1 | 8 | | 0.665184 |
| 6 3 | 1 1 | 5 | | 0.222234 |
| 7 2 | 1 1 | 3 | | 0.222234 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.045820 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.045820 |
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.032332 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.048029 |
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.032332 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.048029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025329
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -199.0616109537594696
Iter. 1: Coupled cluster CC3 energy : -199.0798899151591002
Iter. 2: Coupled cluster CC3 energy : -199.0779886624944766
Iter. 3: Coupled cluster CC3 energy : -199.0818061793232232
Iter. 4: Coupled cluster CC3 energy : -199.0819979972768863
Iter. 5: Coupled cluster CC3 energy : -199.0819518868641751
Iter. 6: Coupled cluster CC3 energy : -199.0820110609928975
Iter. 7: Coupled cluster CC3 energy : -199.0819660334589116
Iter. 8: Coupled cluster CC3 energy : -199.0820027954990223
Iter. 9: Coupled cluster CC3 energy : -199.0819956546860681
Iter. 10: Coupled cluster CC3 energy : -199.0819963159204065
Iter. 11: Coupled cluster CC3 energy : -199.0819943907184495
Iter. 12: Coupled cluster CC3 energy : -199.0819948077483730
Iter. 13: Coupled cluster CC3 energy : -199.0819947151771885
Iter. 14: Coupled cluster CC3 energy : -199.0819946298732361
Iter. 15: Coupled cluster CC3 energy : -199.0819947390097866
Iter. 16: Coupled cluster CC3 energy : -199.0819948448638854
Iter. 17: Coupled cluster CC3 energy : -199.0819948595506617
Iter. 18: Coupled cluster CC3 energy : -199.0819948605153513
CC3 energy converged to within 0.10D-07 is -199.081994860515
Final 2-norm of the CC vector function: 3.98043474D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6036352465
Total RSTAR energy: -199.0616109538
Total CC3 energy: -199.0819948605
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.594003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0981399824 2.6705247664
2 0.1010943796 2.7509180038
3 0.5052127975 13.7475395394
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.983854878152613
@@ 1 2 -198.980900480951959
@@ 1 3 -198.576782063058374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0220 %
Double Excitation Contribution : 99.9780 %
||T1||/||T2|| : 0.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006477 |
| 3 3 | 1 1 | 13 | | -0.006477 |
| 6 6 | 1 1 | 21 | | -0.007383 |
| 6 6 | 2 1 | 22 | | -0.003063 |
| 7 7 | 1 1 | 23 | | 0.007383 |
| 7 7 | 2 1 | 24 | | 0.003063 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.556278 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.556278 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.426809 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.426809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.002963
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0342 %
Double Excitation Contribution : 99.9658 %
||T1||/||T2|| : 0.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006573 |
| 3 3 | 1 1 | 13 | | 0.006573 |
| 5 5 | 1 1 | 15 | | 0.010604 |
| 6 6 | 1 1 | 21 | | -0.007508 |
| 7 7 | 1 1 | 23 | | -0.007508 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.545914 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.545914 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.439677 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.439677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.003697
Printed all double excitations greater than 0.199966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0237 %
Double Excitation Contribution : 93.9763 %
||T1||/||T2|| : 0.2532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.115637 |
| 1 1 | 2 2 | 7 | | 0.077426 |
| 5 5 | 1 1 | 15 | | -0.198037 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.213847 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.213847 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.793241 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.293011 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.293011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.049086
Printed all double excitations greater than 0.193883
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= 0.505213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100046 2.722402
2 0.102966 2.801856
3 0.507921 13.821222
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= 0.507921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099990 2.720859
2 0.102911 2.800337
3 0.507853 13.819371
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.574142315254136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0221 %
Double Excitation Contribution : 99.9779 %
||T1||/||T2|| : 0.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006511 |
| 3 3 | 1 1 | 13 | | -0.006511 |
| 6 6 | 1 1 | 21 | | -0.007417 |
| 6 6 | 2 1 | 22 | | -0.003059 |
| 7 7 | 1 1 | 23 | | 0.007417 |
| 7 7 | 2 1 | 24 | | 0.003059 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.555849 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.555849 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.427359 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.427359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.002976
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0343 %
Double Excitation Contribution : 99.9657 %
||T1||/||T2|| : 0.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006599 |
| 3 3 | 1 1 | 13 | | 0.006599 |
| 5 5 | 1 1 | 15 | | 0.010612 |
| 6 6 | 1 1 | 21 | | -0.007530 |
| 7 7 | 1 1 | 23 | | -0.007530 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.545678 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.545678 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.439967 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.439967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.003705
Printed all double excitations greater than 0.199966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1266 %
Double Excitation Contribution : 93.8734 %
||T1||/||T2|| : 0.2555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.116947 |
| 1 1 | 2 2 | 7 | | 0.078352 |
| 5 5 | 1 1 | 15 | | -0.199490 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.209191 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.209191 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.799427 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.287079 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.287079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.049504
Printed all double excitations greater than 0.193777
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= 0.102911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107854 2.934861
2 0.110652 3.010985
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= 0.110652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107716 2.931104
2 0.110515 3.007280
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= 0.110515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107719 2.931170
2 0.110518 3.007345
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.971476966611675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006622 |
| 3 3 | 1 1 | 13 | | -0.006622 |
| 6 6 | 1 1 | 21 | | -0.007515 |
| 6 6 | 2 1 | 22 | | -0.003047 |
| 7 7 | 1 1 | 23 | | 0.007515 |
| 7 7 | 2 1 | 24 | | 0.003047 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.554249 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.554249 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.429405 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.429405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.003014
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0351 %
Double Excitation Contribution : 99.9649 %
||T1||/||T2|| : 0.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006720 |
| 3 3 | 1 1 | 13 | | 0.006720 |
| 5 5 | 1 1 | 15 | | 0.010667 |
| 6 6 | 1 1 | 21 | | -0.007627 |
| 7 7 | 1 1 | 23 | | -0.007627 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.544797 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.544797 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.441044 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.441044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003745
Printed all double excitations greater than 0.199965
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107768 2.932529
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.974226409657035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006622 |
| 3 3 | 1 1 | 13 | | -0.006622 |
| 6 6 | 1 1 | 21 | | -0.007515 |
| 6 6 | 2 1 | 22 | | -0.003047 |
| 7 7 | 1 1 | 23 | | 0.007515 |
| 7 7 | 2 1 | 24 | | 0.003047 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.554249 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.554249 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.429405 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.429405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.003014
Printed all double excitations greater than 0.199977
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.328404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8298693581 22.5818939470
2 1.2089424081 32.8969963557
3 1.3149067232 35.7804320451
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.252125502427646
@@ 1 2 -197.873052452370530
@@ 1 3 -197.767088137322219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3656 %
Double Excitation Contribution (+/-): 0.0942 % / 4.5402 %
||T1||/||T2|| : 4.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.970698 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.190493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3526 %
Double Excitation Contribution (+/-): 1.3091 % / 61.3383 %
||T1||/||T2|| : 0.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.141878 |
| 1 1 | 1 2 | 6 | | -0.126577 |
| 5 5 | 1 1 | 15 | | 0.554699 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.761561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.122234
Printed all double excitations greater than 0.158300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3345 %
Double Excitation Contribution (+/-): 0.1677 % / 3.4977 %
||T1||/||T2|| : 5.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.588683 |
| 3 3 | 1 1 | 13 | | 0.588683 |
| 6 6 | 1 1 | 21 | | 0.342920 |
| 7 7 | 1 1 | 23 | | 0.342920 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.095956 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.095956 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057812 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.045053 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.045053 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.056694 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.056694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038291
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= 1.314907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.829930 22.583536
2 1.209343 32.907901
3 1.314942 35.781385
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.767053110942157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3712 %
Double Excitation Contribution (+/-): 0.0942 % / 4.5346 %
||T1||/||T2|| : 4.5391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.970726 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.190357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3380 %
Double Excitation Contribution (+/-): 1.3094 % / 61.3526 %
||T1||/||T2|| : 0.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.141967 |
| 1 1 | 1 2 | 6 | | -0.126700 |
| 5 5 | 1 1 | 15 | | 0.554446 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.761619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.122210
Printed all double excitations greater than 0.158319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3342 %
Double Excitation Contribution (+/-): 0.1675 % / 3.4983 %
||T1||/||T2|| : 5.1263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.588704 |
| 3 3 | 1 1 | 13 | | 0.588704 |
| 6 6 | 1 1 | 21 | | 0.342860 |
| 7 7 | 1 1 | 23 | | 0.342860 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.095921 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.095921 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.058048 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.045016 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.045016 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.056679 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.056679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038292
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= 1.209343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830392 22.596121
2 1.212398 32.991018
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= 1.212398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830383 22.595864
2 1.212312 32.988694
Converged root to diff. 0.000085 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.869682642214940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4125 %
Double Excitation Contribution (+/-): 0.0943 % / 4.4933 %
||T1||/||T2|| : 4.5605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.970928 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.189353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2385 %
Double Excitation Contribution (+/-): 1.3108 % / 61.4507 %
||T1||/||T2|| : 0.7703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.142534 |
| 1 1 | 1 2 | 6 | | -0.128348 |
| 5 5 | 1 1 | 15 | | 0.552454 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.761920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.122047
Printed all double excitations greater than 0.158444
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.830383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831877 22.636526
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831875 22.636483
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.250119408785821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5436 %
Double Excitation Contribution (+/-): 0.0943 % / 4.3621 %
||T1||/||T2|| : 4.6303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.971569 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.186118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195493
Printed all double excitations greater than 0.042220
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.061031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0441697484 1.2019199932
2 0.4953933190 13.4803379383
3 0.9491957351 25.8289298377
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.037825112151182
@@ 2 2 -198.586601541516586
@@ 2 3 -198.132799125435071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9624 %
Double Excitation Contribution : 26.0376 %
||T1||/||T2|| : 1.6854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.858099 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.494691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.172003
Printed all double excitations greater than 0.102054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1564 %
Double Excitation Contribution : 76.8436 %
||T1||/||T2|| : 0.5489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | -0.469576 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.852313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.096242
Printed all double excitations greater than 0.175321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4212 %
Double Excitation Contribution : 99.5788 %
||T1||/||T2|| : 0.0650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.044915 |
| 1 2 | 3 1 | 7 | | -0.015187 |
| 5 6 | 1 1 | 13 | | -0.029529 |
| 5 6 | 3 1 | 15 | | -0.024966 |
| 5 6 | 5 1 | 17 | | -0.018066 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.759460 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.633757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.012981
Printed all double excitations greater than 0.199578
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= 0.949196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044881 1.221263
2 0.499129 13.582004
3 0.951881 25.901998
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= 0.951881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044864 1.220804
2 0.499044 13.579687
3 0.951818 25.900294
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.130176525978356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2253 %
Double Excitation Contribution : 25.7747 %
||T1||/||T2|| : 1.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.859627 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.492062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.172308
Printed all double excitations greater than 0.101538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0248 %
Double Excitation Contribution : 76.9752 %
||T1||/||T2|| : 0.5469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | -0.468014 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.852730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.095968
Printed all double excitations greater than 0.175471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4254 %
Double Excitation Contribution : 99.5746 %
||T1||/||T2|| : 0.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.045129 |
| 1 2 | 3 1 | 7 | | -0.015230 |
| 5 6 | 1 1 | 13 | | -0.029760 |
| 5 6 | 3 1 | 15 | | -0.025004 |
| 5 6 | 5 1 | 17 | | -0.018115 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.759114 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.634077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.013044
Printed all double excitations greater than 0.199574
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= 0.499044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047412 1.290152
2 0.511712 13.924384
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= 0.511712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047346 1.288347
2 0.511406 13.916066
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= 0.511406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047347 1.288390
2 0.511414 13.916276
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.570581129603539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1064 %
Double Excitation Contribution : 24.8936 %
||T1||/||T2|| : 1.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.864725 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.483141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.173328
Printed all double excitations greater than 0.099787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5549 %
Double Excitation Contribution : 77.4451 %
||T1||/||T2|| : 0.5397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | -0.462426 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.854340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.094984
Printed all double excitations greater than 0.176006
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.047347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049525 1.347649
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049516 1.347396
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.032478967191651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8156 %
Double Excitation Contribution : 24.1844 %
||T1||/||T2|| : 1.7706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.868806 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.475834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.174144
Printed all double excitations greater than 0.098355
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.037212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0269936682 0.7345350764
2 0.4076105762 11.0916479963
3 0.9243881946 25.1538823214
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.055001192322663
@@ 2 2 -198.674384284341528
@@ 2 3 -198.157606665951505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0969 %
Double Excitation Contribution (+/-): 0.0880 % / 5.8151 %
||T1||/||T2|| : 3.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.966801 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.230257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.194007
Printed all double excitations greater than 0.048593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.1382 %
Double Excitation Contribution (+/-): 1.0515 % / 54.8103 %
||T1||/||T2|| : 0.8889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.133470 |
| 5 6 | 1 1 | 13 | | 0.640663 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.722942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.132873
Printed all double excitations greater than 0.149482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2396 %
Double Excitation Contribution (+/-): 0.3446 % / 98.4157 %
||T1||/||T2|| : 0.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.072533 |
| 1 2 | 3 1 | 7 | | 0.024021 |
| 5 6 | 1 1 | 13 | | 0.042242 |
| 5 6 | 3 1 | 15 | | 0.053425 |
| 5 6 | 5 1 | 17 | | 0.039631 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.834772 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.521670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.022268
Printed all double excitations greater than 0.198757
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= 0.924388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027519 0.748817
2 0.411624 11.200857
3 0.927225 25.231066
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= 0.927225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027506 0.748486
2 0.411526 11.198198
3 0.927156 25.229202
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.154838726237500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1758 %
Double Excitation Contribution (+/-): 0.0881 % / 5.7361 %
||T1||/||T2|| : 4.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.967205 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.228576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.194088
Printed all double excitations greater than 0.048267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.9802 %
Double Excitation Contribution (+/-): 1.0576 % / 54.9622 %
||T1||/||T2|| : 0.8860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.134291 |
| 5 6 | 1 1 | 13 | | 0.639021 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.723672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.132635
Printed all double excitations greater than 0.149693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2526 %
Double Excitation Contribution (+/-): 0.3444 % / 98.4030 %
||T1||/||T2|| : 0.1126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.073031 |
| 1 2 | 3 1 | 7 | | 0.024175 |
| 5 6 | 1 1 | 13 | | 0.042594 |
| 5 6 | 3 1 | 15 | | 0.053473 |
| 5 6 | 5 1 | 17 | | 0.039683 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.833274 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.523880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.022384
Printed all double excitations greater than 0.198743
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= 0.411526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029625 0.806151
2 0.426637 11.609391
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= 0.426637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029571 0.804658
2 0.426256 11.599008
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= 0.426256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029572 0.804684
2 0.426265 11.599260
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.655729868562702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4629 %
Double Excitation Contribution (+/-): 0.0887 % / 5.4484 %
||T1||/||T2|| : 4.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.968672 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.222350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.3111 %
Double Excitation Contribution (+/-): 1.0800 % / 55.6089 %
||T1||/||T2|| : 0.8741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.137402 |
| 5 6 | 1 1 | 13 | | 0.632206 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.726954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.131622
Printed all double excitations greater than 0.150584
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.029572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030948 0.842144
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.030948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030948 0.842129
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.051047195658896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6326 %
Double Excitation Contribution (+/-): 0.0890 % / 5.2784 %
||T1||/||T2|| : 4.1989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.969539 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.218584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.194559
Printed all double excitations greater than 0.046335
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.061031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0441697484 1.2019199932
2 0.4953933190 13.4803379383
3 0.9491957351 25.8289298377
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.037825112151182
@@ 3 2 -198.586601541516586
@@ 3 3 -198.132799125435071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9624 %
Double Excitation Contribution : 26.0376 %
||T1||/||T2|| : 1.6854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.858099 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.494691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.172003
Printed all double excitations greater than 0.102054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1564 %
Double Excitation Contribution : 76.8436 %
||T1||/||T2|| : 0.5489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | -0.469576 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.852313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.096242
Printed all double excitations greater than 0.175321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4212 %
Double Excitation Contribution : 99.5788 %
||T1||/||T2|| : 0.0650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.044915 |
| 1 3 | 3 1 | 8 | | -0.015187 |
| 5 7 | 1 1 | 14 | | -0.029529 |
| 5 7 | 3 1 | 16 | | -0.024966 |
| 5 7 | 5 1 | 18 | | -0.018066 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.759460 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.633757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.012981
Printed all double excitations greater than 0.199578
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= 0.949196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044881 1.221263
2 0.499129 13.582004
3 0.951881 25.901998
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= 0.951881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044864 1.220804
2 0.499044 13.579687
3 0.951818 25.900294
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.130176525978356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2253 %
Double Excitation Contribution : 25.7747 %
||T1||/||T2|| : 1.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.859627 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.492062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.172308
Printed all double excitations greater than 0.101538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0248 %
Double Excitation Contribution : 76.9752 %
||T1||/||T2|| : 0.5469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | -0.468014 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.852730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.095968
Printed all double excitations greater than 0.175471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4254 %
Double Excitation Contribution : 99.5746 %
||T1||/||T2|| : 0.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.045129 |
| 1 3 | 3 1 | 8 | | -0.015230 |
| 5 7 | 1 1 | 14 | | -0.029760 |
| 5 7 | 3 1 | 16 | | -0.025004 |
| 5 7 | 5 1 | 18 | | -0.018115 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.759114 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.634077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.013044
Printed all double excitations greater than 0.199574
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= 0.499044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047412 1.290152
2 0.511712 13.924384
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= 0.511712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047346 1.288347
2 0.511406 13.916066
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= 0.511406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047347 1.288390
2 0.511414 13.916276
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.570581129603539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1064 %
Double Excitation Contribution : 24.8936 %
||T1||/||T2|| : 1.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.864725 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.483141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.173328
Printed all double excitations greater than 0.099787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5549 %
Double Excitation Contribution : 77.4451 %
||T1||/||T2|| : 0.5397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | -0.462426 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.854340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.094984
Printed all double excitations greater than 0.176006
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.047347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049525 1.347649
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049516 1.347396
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.032478967191651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8156 %
Double Excitation Contribution : 24.1844 %
||T1||/||T2|| : 1.7706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.868806 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.475834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.174144
Printed all double excitations greater than 0.098355
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.037212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0269936682 0.7345350764
2 0.4076105762 11.0916479963
3 0.9243881946 25.1538823214
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.055001192322663
@@ 3 2 -198.674384284341528
@@ 3 3 -198.157606665951505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0969 %
Double Excitation Contribution (+/-): 0.0880 % / 5.8151 %
||T1||/||T2|| : 3.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.966801 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.230257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.194007
Printed all double excitations greater than 0.048593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.1382 %
Double Excitation Contribution (+/-): 1.0515 % / 54.8103 %
||T1||/||T2|| : 0.8889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.133470 |
| 5 7 | 1 1 | 14 | | 0.640663 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.722942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.132873
Printed all double excitations greater than 0.149482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2396 %
Double Excitation Contribution (+/-): 0.3446 % / 98.4157 %
||T1||/||T2|| : 0.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.072533 |
| 1 3 | 3 1 | 8 | | 0.024021 |
| 5 7 | 1 1 | 14 | | 0.042242 |
| 5 7 | 3 1 | 16 | | 0.053425 |
| 5 7 | 5 1 | 18 | | 0.039631 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.834772 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.521670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.022268
Printed all double excitations greater than 0.198757
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= 0.924388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027519 0.748817
2 0.411624 11.200857
3 0.927225 25.231066
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= 0.927225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027506 0.748486
2 0.411526 11.198198
3 0.927156 25.229202
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.154838726237500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1758 %
Double Excitation Contribution (+/-): 0.0881 % / 5.7361 %
||T1||/||T2|| : 4.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.967205 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.228576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.194088
Printed all double excitations greater than 0.048267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.9802 %
Double Excitation Contribution (+/-): 1.0576 % / 54.9622 %
||T1||/||T2|| : 0.8860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.134291 |
| 5 7 | 1 1 | 14 | | 0.639021 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.723672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.132635
Printed all double excitations greater than 0.149693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2526 %
Double Excitation Contribution (+/-): 0.3444 % / 98.4030 %
||T1||/||T2|| : 0.1126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.073031 |
| 1 3 | 3 1 | 8 | | 0.024175 |
| 5 7 | 1 1 | 14 | | 0.042594 |
| 5 7 | 3 1 | 16 | | 0.053473 |
| 5 7 | 5 1 | 18 | | 0.039683 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.833274 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.523880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.022384
Printed all double excitations greater than 0.198743
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= 0.411526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029625 0.806151
2 0.426637 11.609391
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= 0.426637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029571 0.804658
2 0.426256 11.599008
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= 0.426256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029572 0.804684
2 0.426265 11.599260
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.655729868562702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4629 %
Double Excitation Contribution (+/-): 0.0887 % / 5.4484 %
||T1||/||T2|| : 4.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.968672 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.222350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.3111 %
Double Excitation Contribution (+/-): 1.0800 % / 55.6089 %
||T1||/||T2|| : 0.8741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.137402 |
| 5 7 | 1 1 | 14 | | 0.632206 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.726954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.131622
Printed all double excitations greater than 0.150584
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.029572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030948 0.842144
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.030948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030948 0.842129
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.051047195658896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6326 %
Double Excitation Contribution (+/-): 0.0890 % / 5.2784 %
||T1||/||T2|| : 4.1989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.969539 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.218584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.194559
Printed all double excitations greater than 0.046335
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.454579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0746990543 2.0326646679
2 0.4418498186 12.0233451768
3 1.4458561904 39.3437483083
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.007295806170561
@@ 4 2 -198.640145041924683
@@ 4 3 -197.636138670152064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0100 %
Double Excitation Contribution : 99.9900 %
||T1||/||T2|| : 0.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004308 |
| 3 2 | 1 1 | 3 | | -0.004308 |
| 6 7 | 1 1 | 10 | | 0.004983 |
| 6 7 | 2 1 | 11 | | 0.002211 |
| 7 6 | 1 1 | 8 | | 0.004983 |
| 7 6 | 2 1 | 9 | | 0.002211 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.799857 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.592474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002004
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution : 99.9825 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.007124 |
| 2 3 | 2 1 | 6 | | 0.002720 |
| 3 2 | 1 1 | 3 | | 0.007124 |
| 3 2 | 2 1 | 4 | | 0.002720 |
| 6 7 | 1 1 | 10 | | 0.005018 |
| 7 6 | 1 1 | 8 | | 0.005018 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.587365 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.794287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.002648
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4478 %
Double Excitation Contribution : 10.5522 %
||T1||/||T2|| : 2.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.639160 |
| 3 2 | 1 1 | 3 | | -0.639224 |
| 6 7 | 1 1 | 10 | | 0.196634 |
| 7 6 | 1 1 | 8 | | -0.196651 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.120213 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.120193 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.164920 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.164899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.189154
Printed all double excitations greater than 0.064968
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= 1.445856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074997 2.040780
2 0.442840 12.050293
3 1.445895 39.344794
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.636100258477995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0101 %
Double Excitation Contribution : 99.9899 %
||T1||/||T2|| : 0.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004312 |
| 3 2 | 1 1 | 3 | | -0.004312 |
| 6 7 | 1 1 | 10 | | 0.004988 |
| 6 7 | 2 1 | 11 | | 0.002211 |
| 7 6 | 1 1 | 8 | | 0.004988 |
| 7 6 | 2 1 | 9 | | 0.002211 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.799688 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.592702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002005
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0176 %
Double Excitation Contribution : 99.9824 %
||T1||/||T2|| : 0.0133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.007146 |
| 2 3 | 2 1 | 6 | | 0.002721 |
| 3 2 | 1 1 | 3 | | 0.007146 |
| 3 2 | 2 1 | 4 | | 0.002721 |
| 6 7 | 1 1 | 10 | | 0.005039 |
| 7 6 | 1 1 | 8 | | 0.005039 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.587549 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.794074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.002656
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4695 %
Double Excitation Contribution : 10.5305 %
||T1||/||T2|| : 2.9148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.639203 |
| 3 2 | 1 1 | 3 | | -0.639262 |
| 6 7 | 1 1 | 10 | | 0.196779 |
| 7 6 | 1 1 | 8 | | -0.196794 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.120191 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.120172 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.164658 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.164638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.189177
Printed all double excitations greater than 0.064902
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= 0.442840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101342 2.757668
2 0.519939 14.148256
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= 0.519939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099735 2.713932
2 0.515768 14.034752
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= 0.515768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099823 2.716335
2 0.515999 14.041035
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= 0.515999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099819 2.716202
2 0.515986 14.040684
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.566009195699735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0111 %
Double Excitation Contribution : 99.9889 %
||T1||/||T2|| : 0.0105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004612 |
| 3 2 | 1 1 | 3 | | -0.004612 |
| 6 7 | 1 1 | 10 | | 0.005250 |
| 6 7 | 2 1 | 11 | | 0.002170 |
| 7 6 | 1 1 | 8 | | 0.005250 |
| 7 6 | 2 1 | 9 | | 0.002170 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.789139 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.606583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002107
Printed all double excitations greater than 0.199989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.009044 |
| 3 2 | 1 1 | 3 | | 0.009044 |
| 6 7 | 1 1 | 10 | | 0.006620 |
| 7 6 | 1 1 | 8 | | 0.006620 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.597887 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.780119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.003324
Printed all double excitations greater than 0.199972
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107909 2.936355
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107764 2.932406
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107767 2.932477
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 -198.974228327537020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0114 %
Double Excitation Contribution : 99.9886 %
||T1||/||T2|| : 0.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004701 |
| 3 2 | 1 1 | 3 | | -0.004701 |
| 6 7 | 1 1 | 10 | | 0.005335 |
| 6 7 | 2 1 | 11 | | 0.002163 |
| 7 6 | 1 1 | 8 | | 0.005335 |
| 7 6 | 2 1 | 9 | | 0.002163 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.786795 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.609599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002140
Printed all double excitations greater than 0.199989
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.400791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0710975593 1.9346630026
2 0.3527885548 9.5998649107
3 1.3889796927 37.7960600790
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.010897301213561
@@ 4 2 -198.729206305671624
@@ 4 3 -197.693015167776423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0393 %
Double Excitation Contribution (+/-): 0.0334 % / 99.9272 %
||T1||/||T2|| : 0.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.007917 |
| 3 2 | 1 1 | 3 | | -0.007917 |
| 6 7 | 1 1 | 10 | | -0.010300 |
| 6 7 | 2 1 | 11 | | -0.004656 |
| 7 6 | 1 1 | 8 | | 0.010300 |
| 7 6 | 2 1 | 9 | | 0.004656 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.834507 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.541745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.003966
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0607 %
Double Excitation Contribution (+/-): 0.0597 % / 99.8796 %
||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 3 | 1 1 | 5 | | -0.013761 |
| 2 3 | 2 1 | 6 | | -0.005444 |
| 3 2 | 1 1 | 3 | | 0.013761 |
| 3 2 | 2 1 | 4 | | 0.005444 |
| 6 7 | 1 1 | 10 | | -0.008401 |
| 7 6 | 1 1 | 8 | | 0.008401 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.536202 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.829593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.004928
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3247 %
Double Excitation Contribution (+/-): 0.1893 % / 4.4860 %
||T1||/||T2|| : 4.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.624490 |
| 3 2 | 1 1 | 3 | | 0.624490 |
| 6 7 | 1 1 | 10 | | 0.294120 |
| 7 6 | 1 1 | 8 | | 0.294120 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.115668 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.115668 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.061985 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.061985 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.058656 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.058656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043245
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= 1.388980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071519 1.946125
2 0.354112 9.635880
3 1.389014 37.796998
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.692980687250014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0394 %
Double Excitation Contribution (+/-): 0.0334 % / 99.9272 %
||T1||/||T2|| : 0.0199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.007932 |
| 3 2 | 1 1 | 3 | | -0.007932 |
| 6 7 | 1 1 | 10 | | -0.010313 |
| 6 7 | 2 1 | 11 | | -0.004655 |
| 7 6 | 1 1 | 8 | | 0.010313 |
| 7 6 | 2 1 | 9 | | 0.004655 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.834087 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.542389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.003971
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0612 %
Double Excitation Contribution (+/-): 0.0597 % / 99.8790 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.013818 |
| 2 3 | 2 1 | 6 | | -0.005446 |
| 3 2 | 1 1 | 3 | | 0.013818 |
| 3 2 | 2 1 | 4 | | 0.005446 |
| 6 7 | 1 1 | 10 | | -0.008458 |
| 7 6 | 1 1 | 8 | | 0.008458 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.536790 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.829113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.004949
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3276 %
Double Excitation Contribution (+/-): 0.1888 % / 4.4836 %
||T1||/||T2|| : 4.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.624533 |
| 3 2 | 1 1 | 3 | | 0.624533 |
| 6 7 | 1 1 | 10 | | 0.294052 |
| 7 6 | 1 1 | 8 | | 0.294052 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.115646 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.115646 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.061981 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.061981 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.058612 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.058612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.195272
Printed all double excitations greater than 0.043231
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= 0.354112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099146 2.697900
2 0.432602 11.771705
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= 0.432602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097512 2.653429
2 0.428416 11.657785
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= 0.428416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097600 2.655837
2 0.428644 11.663993
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= 0.428644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097595 2.655705
2 0.428631 11.663652
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.653363512010941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0436 %
Double Excitation Contribution (+/-): 0.0318 % / 99.9245 %
||T1||/||T2|| : 0.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008561 |
| 3 2 | 1 1 | 3 | | -0.008561 |
| 6 7 | 1 1 | 10 | | -0.010845 |
| 6 7 | 2 1 | 11 | | -0.004524 |
| 7 6 | 1 1 | 8 | | 0.010845 |
| 7 6 | 2 1 | 9 | | 0.004524 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.814675 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.571017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.004178
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0968 %
Double Excitation Contribution (+/-): 0.0611 % / 99.8421 %
||T1||/||T2|| : 0.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.017345 |
| 3 2 | 1 1 | 3 | | 0.017345 |
| 6 7 | 1 1 | 10 | | -0.011672 |
| 7 6 | 1 1 | 8 | | 0.011672 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.561847 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.806121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.006223
Printed all double excitations greater than 0.199903
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104127 2.833429
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104006 2.830147
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104008 2.830207
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.977986648571743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0446 %
Double Excitation Contribution (+/-): 0.0315 % / 99.9239 %
||T1||/||T2|| : 0.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008690 |
| 3 2 | 1 1 | 3 | | -0.008690 |
| 6 7 | 1 1 | 10 | | -0.010966 |
| 6 7 | 2 1 | 11 | | -0.004503 |
| 7 6 | 1 1 | 8 | | 0.010966 |
| 7 6 | 2 1 | 9 | | 0.004503 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.811343 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.575721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.004224
Printed all double excitations greater than 0.199955
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.742272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4444915421 12.0952301295
2 0.4946723869 13.4607203787
3 0.5766424716 15.6912398462
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.637503318440082
@@ 5 2 -198.587322473590490
@@ 5 3 -198.505352388926497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5465 %
Double Excitation Contribution : 16.4535 %
||T1||/||T2|| : 2.2534
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 | | 0.896193 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.090288 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.087930 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.254797 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.254797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.182808
Printed all double excitations greater than 0.081126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||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 6 | 1 1 | 22 | | -0.008322 |
| 3 7 | 1 1 | 24 | | 0.008322 |
| 6 2 | 1 1 | 13 | | -0.006756 |
| 7 3 | 1 1 | 15 | | 0.006756 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695522 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.003192
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3885 %
Double Excitation Contribution : 86.6115 %
||T1||/||T2|| : 0.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.107617 |
| 5 1 | 1 2 | 7 | | -0.344735 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.631950 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.631950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.073181
Printed all double excitations greater than 0.186131
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= 0.576642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448776 12.211814
2 0.504838 13.737350
3 0.585060 15.920295
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= 0.585060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448572 12.206260
2 0.504348 13.723998
3 0.584653 15.909205
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= 0.584653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448581 12.206512
2 0.504372 13.724653
3 0.584672 15.909745
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 -198.497322483977513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2586 %
Double Excitation Contribution : 15.7414 %
||T1||/||T2|| : 2.3136
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 | | 0.899569 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092262 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.089634 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.246804 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.246804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.183585
Printed all double excitations greater than 0.079351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution : 99.9731 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.008589 |
| 3 7 | 1 1 | 24 | | 0.008589 |
| 6 2 | 1 1 | 13 | | -0.006954 |
| 7 3 | 1 1 | 15 | | 0.006954 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695036 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.003283
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4787 %
Double Excitation Contribution : 87.5213 %
||T1||/||T2|| : 0.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.109804 |
| 5 1 | 1 2 | 7 | | -0.330886 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.635105 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.635105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.070650
Printed all double excitations greater than 0.187106
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= 0.504372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450470 12.257918
2 0.508943 13.849055
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= 0.508943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450366 12.255081
2 0.508689 13.842136
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= 0.508689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450371 12.255229
2 0.508703 13.842525
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.573291424025598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5726 %
Double Excitation Contribution : 15.4274 %
||T1||/||T2|| : 2.3414
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 | | 0.901049 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.093133 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.090388 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.243192 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.243192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.183927
Printed all double excitations greater than 0.078555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.008712 |
| 3 7 | 1 1 | 24 | | 0.008712 |
| 6 2 | 1 1 | 13 | | -0.007039 |
| 7 3 | 1 1 | 15 | | 0.007039 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.694817 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.694817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.003324
Printed all double excitations greater than 0.199972
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451675 12.290689
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451648 12.289967
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.630346861545632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7721 %
Double Excitation Contribution : 15.2279 %
||T1||/||T2|| : 2.3594
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 | | 0.901966 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.093716 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.090916 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.240839 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.240839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.184144
Printed all double excitations greater than 0.078046
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.907526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0627426362 1.7073139795
2 0.0991888056 2.6990646975
3 0.8988962807 24.4602120586
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.019252224333684
@@ 5 2 -198.982806054954153
@@ 5 3 -198.183098579832688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5096 %
Double Excitation Contribution (+/-): 0.0827 % / 0.4077 %
||T1||/||T2|| : 14.2442
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 | | 0.993932 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014677 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.025037 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.025037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.014006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7677 %
Double Excitation Contribution (+/-): 0.0326 % / 98.1997 %
||T1||/||T2|| : 0.1341
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 | | 0.130764 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.697598 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.697598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.026591
Printed all double excitations greater than 0.198224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9696 %
Double Excitation Contribution (+/-): 0.0908 % / 7.9396 %
||T1||/||T2|| : 3.3842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.952891 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.265746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.191802
Printed all double excitations greater than 0.056676
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.898896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062751 1.707543
2 0.099397 2.704729
3 0.898935 24.461271
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.183059668256419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5110 %
Double Excitation Contribution (+/-): 0.0827 % / 0.4063 %
||T1||/||T2|| : 14.2649
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 | | 0.993940 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014677 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.024896 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.024896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7496 %
Double Excitation Contribution (+/-): 0.0326 % / 98.2177 %
||T1||/||T2|| : 0.1334
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 | | 0.130075 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.697662 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.697662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.026455
Printed all double excitations greater than 0.198243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9728 %
Double Excitation Contribution (+/-): 0.0908 % / 7.9364 %
||T1||/||T2|| : 3.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.952908 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.265691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.191805
Printed all double excitations greater than 0.056665
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= 0.099397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063423 1.725815
2 0.115728 3.149130
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= 0.115728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063412 1.725532
2 0.115444 3.141379
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= 0.115444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063412 1.725537
2 0.115449 3.141514
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.966546328029693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5768 %
Double Excitation Contribution (+/-): 0.0824 % / 0.3408 %
||T1||/||T2|| : 15.3390
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 | | 0.994249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014628 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.017273 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.017273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.013011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9140 %
Double Excitation Contribution (+/-): 0.0314 % / 99.0546 %
||T1||/||T2|| : 0.0960
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 | | 0.092584 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700633 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.019121
Printed all double excitations greater than 0.199084
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.063412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063444 1.726390
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.018551177574238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5768 %
Double Excitation Contribution (+/-): 0.0824 % / 0.3408 %
||T1||/||T2|| : 15.3390
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 | | 0.994249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014628 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.017273 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.017273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.013011
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.046788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0618184287 1.6821650150
2 0.4724668270 12.8564763572
3 0.9378809727 25.5210394917
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.020176431800934
@@ 6 2 -198.609528033469275
@@ 6 3 -198.144113887803400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.6800 %
Double Excitation Contribution : 36.3200 %
||T1||/||T2|| : 1.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.796222 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.589796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.159599
Printed all double excitations greater than 0.120532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0921 %
Double Excitation Contribution : 66.9079 %
||T1||/||T2|| : 0.7033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.565037 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.792566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.115052
Printed all double excitations greater than 0.163594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4074 %
Double Excitation Contribution : 99.5926 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.048371 |
| 1 6 | 3 1 | 16 | | -0.017263 |
| 5 2 | 1 1 | 5 | | -0.024036 |
| 5 2 | 3 1 | 7 | | -0.021776 |
| 5 2 | 5 1 | 9 | | -0.016374 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.694236 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.707438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.012765
Printed all double excitations greater than 0.199592
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= 0.937881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062783 1.708407
2 0.475896 12.949783
3 0.940431 25.590431
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= 0.940431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062760 1.707799
2 0.475817 12.947631
3 0.940373 25.588850
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.141621880333730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.0754 %
Double Excitation Contribution : 35.9246 %
||T1||/||T2|| : 1.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.798700 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.586458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.160094
Printed all double excitations greater than 0.119874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8640 %
Double Excitation Contribution : 67.1360 %
||T1||/||T2|| : 0.6997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.562883 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.793662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.114654
Printed all double excitations greater than 0.163873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4115 %
Double Excitation Contribution : 99.5885 %
||T1||/||T2|| : 0.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.048603 |
| 1 6 | 3 1 | 16 | | -0.017307 |
| 5 2 | 1 1 | 5 | | -0.024310 |
| 5 2 | 3 1 | 7 | | -0.021804 |
| 5 2 | 5 1 | 9 | | -0.016418 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.694367 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.707256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.012829
Printed all double excitations greater than 0.199588
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= 0.475817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066350 1.805469
2 0.488043 13.280327
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= 0.488043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066263 1.803111
2 0.487766 13.272795
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= 0.487766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066265 1.803164
2 0.487773 13.272972
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.594222087732163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4592 %
Double Excitation Contribution : 34.5408 %
||T1||/||T2|| : 1.3766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.807310 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.574616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.161814
Printed all double excitations greater than 0.117543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0318 %
Double Excitation Contribution : 67.9682 %
||T1||/||T2|| : 0.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.554986 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.797751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.113193
Printed all double excitations greater than 0.164886
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068956 1.876375
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068940 1.875945
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.013055134391124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4419 %
Double Excitation Contribution : 33.5581 %
||T1||/||T2|| : 1.4071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.813367 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.566055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.163024
Printed all double excitations greater than 0.115859
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.062516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0596269489 1.6225318157
2 0.3743303528 10.1860470512
3 0.9508240519 25.8732385916
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.022367911618716
@@ 6 2 -198.707664507726292
@@ 6 3 -198.131170808641571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9660 %
Double Excitation Contribution (+/-): 0.0731 % / 9.9609 %
||T1||/||T2|| : 2.9943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.945705 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.308156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189701
Printed all double excitations greater than 0.063353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6471 %
Double Excitation Contribution (+/-): 0.7574 % / 39.5955 %
||T1||/||T2|| : 1.2158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.753146 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.610796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.154463
Printed all double excitations greater than 0.127048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4854 %
Double Excitation Contribution (+/-): 0.3694 % / 98.1452 %
||T1||/||T2|| : 0.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.098779 |
| 1 6 | 3 1 | 16 | | -0.033240 |
| 5 2 | 3 1 | 7 | | -0.043683 |
| 5 2 | 5 1 | 9 | | -0.034173 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.677318 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.713602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.024376
Printed all double excitations greater than 0.198509
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= 0.950824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.060431 1.644405
2 0.378244 10.292551
3 0.953482 25.945562
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= 0.953482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.060417 1.644041
2 0.378157 10.290187
3 0.953422 25.943925
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.128573133935987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1601 %
Double Excitation Contribution (+/-): 0.0731 % / 9.7668 %
||T1||/||T2|| : 3.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.946729 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.305023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189905
Printed all double excitations greater than 0.062737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.3314 %
Double Excitation Contribution (+/-): 0.7639 % / 39.9047 %
||T1||/||T2|| : 1.2079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.750691 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.612988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.154054
Printed all double excitations greater than 0.127544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5001 %
Double Excitation Contribution (+/-): 0.3690 % / 98.1309 %
||T1||/||T2|| : 0.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.099313 |
| 1 6 | 3 1 | 16 | | -0.033336 |
| 5 2 | 3 1 | 7 | | -0.043745 |
| 5 2 | 5 1 | 9 | | -0.034246 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.677636 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.713177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.024496
Printed all double excitations greater than 0.198494
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= 0.378157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063934 1.739725
2 0.394434 10.733103
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= 0.394434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063847 1.737373
2 0.394047 10.722568
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= 0.394047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063849 1.737415
2 0.394056 10.722812
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 -198.687938740304446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9137 %
Double Excitation Contribution (+/-): 0.0732 % / 9.0130 %
||T1||/||T2|| : 3.1632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.950688 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.292537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190697
Printed all double excitations greater than 0.060287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9800 %
Double Excitation Contribution (+/-): 0.7898 % / 41.2302 %
||T1||/||T2|| : 1.1747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.740156 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.622382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.152289
Printed all double excitations greater than 0.129646
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.063849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065514 1.782715
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065513 1.782708
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 -199.016481556785124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2344 %
Double Excitation Contribution (+/-): 0.0734 % / 8.6922 %
||T1||/||T2|| : 3.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.952366 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.287056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.191033
Printed all double excitations greater than 0.059213
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.046788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0618184287 1.6821650150
2 0.4724668270 12.8564763572
3 0.9378809727 25.5210394917
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.020176431800934
@@ 7 2 -198.609528033469275
@@ 7 3 -198.144113887803400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.6800 %
Double Excitation Contribution : 36.3200 %
||T1||/||T2|| : 1.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.796222 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.589796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.159599
Printed all double excitations greater than 0.120532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0921 %
Double Excitation Contribution : 66.9079 %
||T1||/||T2|| : 0.7033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.565037 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.792566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.115052
Printed all double excitations greater than 0.163594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4074 %
Double Excitation Contribution : 99.5926 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.048371 |
| 1 7 | 3 1 | 17 | | -0.017263 |
| 5 3 | 1 1 | 6 | | -0.024036 |
| 5 3 | 3 1 | 8 | | -0.021776 |
| 5 3 | 5 1 | 10 | | -0.016374 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.694236 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.707438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.012765
Printed all double excitations greater than 0.199592
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= 0.937881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062783 1.708407
2 0.475896 12.949783
3 0.940431 25.590431
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= 0.940431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062760 1.707799
2 0.475817 12.947631
3 0.940373 25.588850
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.141621880333759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.0754 %
Double Excitation Contribution : 35.9246 %
||T1||/||T2|| : 1.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.798700 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.586458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.160094
Printed all double excitations greater than 0.119874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8640 %
Double Excitation Contribution : 67.1360 %
||T1||/||T2|| : 0.6997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.562883 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.793662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.114654
Printed all double excitations greater than 0.163873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4115 %
Double Excitation Contribution : 99.5885 %
||T1||/||T2|| : 0.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.048603 |
| 1 7 | 3 1 | 17 | | -0.017307 |
| 5 3 | 1 1 | 6 | | -0.024310 |
| 5 3 | 3 1 | 8 | | -0.021804 |
| 5 3 | 5 1 | 10 | | -0.016418 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.694367 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.707256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.012829
Printed all double excitations greater than 0.199588
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= 0.475817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066350 1.805469
2 0.488043 13.280327
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= 0.488043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066263 1.803111
2 0.487766 13.272795
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= 0.487766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066265 1.803164
2 0.487773 13.272972
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.594222087732163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4592 %
Double Excitation Contribution : 34.5408 %
||T1||/||T2|| : 1.3766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.807310 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.574616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.161814
Printed all double excitations greater than 0.117543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0318 %
Double Excitation Contribution : 67.9682 %
||T1||/||T2|| : 0.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.554986 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.797751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.113193
Printed all double excitations greater than 0.164886
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068956 1.876375
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068940 1.875945
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.013055134391124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.4419 %
Double Excitation Contribution : 33.5581 %
||T1||/||T2|| : 1.4071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.813367 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.566055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.163024
Printed all double excitations greater than 0.115859
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.062516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0596269489 1.6225318157
2 0.3743303528 10.1860470512
3 0.9508240519 25.8732385916
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.022367911618716
@@ 7 2 -198.707664507726292
@@ 7 3 -198.131170808641571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9660 %
Double Excitation Contribution (+/-): 0.0731 % / 9.9609 %
||T1||/||T2|| : 2.9943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.945705 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.308156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189701
Printed all double excitations greater than 0.063353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6471 %
Double Excitation Contribution (+/-): 0.7574 % / 39.5955 %
||T1||/||T2|| : 1.2158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.753146 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.610796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.154463
Printed all double excitations greater than 0.127048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4854 %
Double Excitation Contribution (+/-): 0.3694 % / 98.1452 %
||T1||/||T2|| : 0.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.098779 |
| 1 7 | 3 1 | 17 | | -0.033240 |
| 5 3 | 3 1 | 8 | | -0.043683 |
| 5 3 | 5 1 | 10 | | -0.034173 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.677318 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.713602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.024376
Printed all double excitations greater than 0.198509
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= 0.950824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.060431 1.644405
2 0.378244 10.292551
3 0.953482 25.945562
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= 0.953482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.060417 1.644041
2 0.378157 10.290187
3 0.953422 25.943925
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.128573133935987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1601 %
Double Excitation Contribution (+/-): 0.0731 % / 9.7668 %
||T1||/||T2|| : 3.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.946729 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.305023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189905
Printed all double excitations greater than 0.062737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.3314 %
Double Excitation Contribution (+/-): 0.7639 % / 39.9047 %
||T1||/||T2|| : 1.2079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.750691 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.612988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.154054
Printed all double excitations greater than 0.127544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5001 %
Double Excitation Contribution (+/-): 0.3690 % / 98.1309 %
||T1||/||T2|| : 0.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.099313 |
| 1 7 | 3 1 | 17 | | -0.033336 |
| 5 3 | 3 1 | 8 | | -0.043745 |
| 5 3 | 5 1 | 10 | | -0.034246 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.677636 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.713177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.024496
Printed all double excitations greater than 0.198494
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= 0.378157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063934 1.739725
2 0.394434 10.733103
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= 0.394434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063847 1.737373
2 0.394047 10.722568
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= 0.394047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.063849 1.737415
2 0.394056 10.722812
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 -198.687938740304446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9137 %
Double Excitation Contribution (+/-): 0.0732 % / 9.0130 %
||T1||/||T2|| : 3.1632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.950688 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.292537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.190697
Printed all double excitations greater than 0.060287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9800 %
Double Excitation Contribution (+/-): 0.7898 % / 41.2302 %
||T1||/||T2|| : 1.1747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.740156 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.622382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.152289
Printed all double excitations greater than 0.129646
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.063849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065514 1.782715
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065513 1.782708
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 -199.016481556785124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2344 %
Double Excitation Contribution (+/-): 0.0734 % / 8.6922 %
||T1||/||T2|| : 3.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.952366 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.287056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.191033
Printed all double excitations greater than 0.059213
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.414251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0824691908 2.2441008369
2 0.4377104522 11.9107072866
3 1.4086657827 38.3317458369
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.999525669694350
@@ 8 2 -198.644284408350188
@@ 8 3 -197.673329077801327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0105 %
Double Excitation Contribution : 99.9895 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.005287 |
| 3 6 | 1 1 | 8 | | -0.005287 |
| 6 3 | 1 1 | 5 | | -0.004228 |
| 7 2 | 1 1 | 3 | | 0.004228 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703967 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.002048
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0178 %
Double Excitation Contribution : 99.9822 %
||T1||/||T2|| : 0.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.006723 |
| 3 6 | 1 1 | 8 | | 0.006723 |
| 6 3 | 1 1 | 5 | | 0.005663 |
| 7 2 | 1 1 | 3 | | 0.005663 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698186 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.002671
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0230 %
Double Excitation Contribution : 6.9770 %
||T1||/||T2|| : 3.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.663785 |
| 3 6 | 1 1 | 8 | | -0.663818 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.136283 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.136276 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | -0.076286 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | 0.076281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.192897
Printed all double excitations greater than 0.052828
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= 1.408666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.082646 2.248914
2 0.438331 11.927598
3 1.408676 38.332036
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.673318427708352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0105 %
Double Excitation Contribution : 99.9895 %
||T1||/||T2|| : 0.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.005291 |
| 3 6 | 1 1 | 8 | | -0.005291 |
| 6 3 | 1 1 | 5 | | -0.004229 |
| 7 2 | 1 1 | 3 | | 0.004229 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703967 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.002049
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0179 %
Double Excitation Contribution : 99.9821 %
||T1||/||T2|| : 0.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.006730 |
| 3 6 | 1 1 | 8 | | 0.006730 |
| 6 3 | 1 1 | 5 | | 0.005673 |
| 7 2 | 1 1 | 3 | | 0.005673 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698160 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.002674
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0278 %
Double Excitation Contribution : 6.9722 %
||T1||/||T2|| : 3.6528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.663812 |
| 3 6 | 1 1 | 8 | | -0.663845 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.136220 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.136213 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | -0.076284 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | 0.076279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.192902
Printed all double excitations greater than 0.052810
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= 0.438331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106891 2.908661
2 0.512536 13.946824
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= 0.512536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105391 2.867836
2 0.508489 13.836691
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= 0.508489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105474 2.870095
2 0.508715 13.842832
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= 0.508715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105469 2.869969
2 0.508702 13.842487
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.573292823194208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0116 %
Double Excitation Contribution : 99.9884 %
||T1||/||T2|| : 0.0108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.005657 |
| 3 6 | 1 1 | 8 | | -0.005657 |
| 6 3 | 1 1 | 5 | | -0.004415 |
| 7 2 | 1 1 | 3 | | 0.004415 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703954 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.002155
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.008712 |
| 3 6 | 1 1 | 8 | | 0.008712 |
| 6 3 | 1 1 | 5 | | 0.007036 |
| 7 2 | 1 1 | 3 | | 0.007036 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.694817 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.694817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.003323
Printed all double excitations greater than 0.199972
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113102 3.077675
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112969 3.074033
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112971 3.074097
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 -198.969023859798909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0119 %
Double Excitation Contribution : 99.9881 %
||T1||/||T2|| : 0.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.005758 |
| 3 6 | 1 1 | 8 | | -0.005758 |
| 6 3 | 1 1 | 5 | | -0.004477 |
| 7 2 | 1 1 | 3 | | 0.004477 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703953 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.002186
Printed all double excitations greater than 0.199988
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.367230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0854131324 2.3242095621
2 0.3439814530 9.3602114780
3 1.3597606510 37.0009695093
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.996581728124511
@@ 8 2 -198.738013407540137
@@ 8 3 -197.722234209467501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0421 %
Double Excitation Contribution (+/-): 0.0327 % / 99.9253 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.010576 |
| 3 6 | 1 1 | 8 | | 0.010576 |
| 6 3 | 1 1 | 5 | | -0.008461 |
| 7 2 | 1 1 | 3 | | -0.008461 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703744 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.004102
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0595 %
Double Excitation Contribution (+/-): 0.0607 % / 99.8798 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.012081 |
| 2 7 | 2 1 | 11 | | 0.004884 |
| 3 6 | 1 1 | 8 | | -0.012081 |
| 3 6 | 2 1 | 9 | | -0.004884 |
| 6 3 | 1 1 | 5 | | 0.010336 |
| 7 2 | 1 1 | 3 | | -0.010336 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.698078 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.004879
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3094 %
Double Excitation Contribution (+/-): 0.2631 % / 2.4275 %
||T1||/||T2|| : 6.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.658236 |
| 3 6 | 1 1 | 8 | | 0.658236 |
| 6 3 | 1 1 | 5 | | 0.230542 |
| 7 2 | 1 1 | 3 | | 0.230542 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.056870 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.056870 |
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.045530 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.069715 |
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.045530 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.069715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.197291
Printed all double excitations greater than 0.032806
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= 1.359761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085643 2.330452
2 0.344824 9.383133
3 1.359774 37.001343
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.722220496917373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0421 %
Double Excitation Contribution (+/-): 0.0327 % / 99.9252 %
||T1||/||T2|| : 0.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.010585 |
| 3 6 | 1 1 | 8 | | 0.010585 |
| 6 3 | 1 1 | 5 | | -0.008467 |
| 7 2 | 1 1 | 3 | | -0.008467 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703744 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.004105
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0599 %
Double Excitation Contribution (+/-): 0.0607 % / 99.8794 %
||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 7 | 1 1 | 10 | | 0.012120 |
| 3 6 | 1 1 | 8 | | -0.012120 |
| 6 3 | 1 1 | 5 | | 0.010368 |
| 7 2 | 1 1 | 3 | | -0.010368 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.698042 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.004893
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3110 %
Double Excitation Contribution (+/-): 0.2626 % / 2.4263 %
||T1||/||T2|| : 6.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.658258 |
| 3 6 | 1 1 | 8 | | 0.658258 |
| 6 3 | 1 1 | 5 | | 0.230496 |
| 7 2 | 1 1 | 3 | | 0.230496 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.056839 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.056839 |
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.045526 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.069708 |
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.045526 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.069708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.032796
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= 0.344824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110131 2.996804
2 0.422755 11.503747
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= 0.422755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108614 2.955546
2 0.418527 11.388697
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= 0.418527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108698 2.957814
2 0.418761 11.395074
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= 0.418761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108693 2.957689
2 0.418748 11.394718
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.663246651883497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0464 %
Double Excitation Contribution (+/-): 0.0312 % / 99.9224 %
||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 7 | 1 1 | 10 | | 0.011287 |
| 3 6 | 1 1 | 8 | | 0.011287 |
| 6 3 | 1 1 | 5 | | -0.008825 |
| 7 2 | 1 1 | 3 | | -0.008825 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703726 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.004308
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0947 %
Double Excitation Contribution (+/-): 0.0618 % / 99.8434 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.015999 |
| 3 6 | 1 1 | 8 | | -0.015999 |
| 6 3 | 1 1 | 5 | | 0.013037 |
| 7 2 | 1 1 | 3 | | -0.013037 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694519 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.006156
Printed all double excitations greater than 0.199905
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114450 3.114347
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114349 3.111606
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114351 3.111654
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.967643682010248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0474 %
Double Excitation Contribution (+/-): 0.0310 % / 99.9216 %
||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 7 | 1 1 | 10 | | 0.011437 |
| 3 6 | 1 1 | 8 | | 0.011437 |
| 6 3 | 1 1 | 5 | | -0.008922 |
| 7 2 | 1 1 | 3 | | -0.008922 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703724 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.004355
Printed all double excitations greater than 0.199953
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6036352465
Total MP2 energy: -199.0480111614
Total CC2 energy: -199.0606730140
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8789222 | 23.91669 | 192901.113 | 68.12 |
| ^1Ag | 2 | 1.0588387 | 28.81247 | 232388.222 | 52.03 |
| ^1Ag | 3 | 1.2201425 | 33.20177 | 267790.331 | 0.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8413607 | 22.89459 | 184657.327 | 98.43 |
| ^3Ag | 2 | 1.3215784 | 35.96198 | 290052.936 | 98.42 |
| ^3Ag | 3 | 1.3804828 | 37.56485 | 302980.953 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0716527 | 1.94977 | 15725.950 | 92.09 |
| ^1B3u | 2 | 1.1935692 | 32.47867 | 261958.148 | 18.14 |
| ^1B3u | 3 | 1.4741103 | 40.11258 | 323529.804 | 87.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0371628 | 1.01125 | 8156.291 | 98.16 |
| ^3B3u | 2 | 1.1677115 | 31.77505 | 256283.047 | 46.16 |
| ^3B3u | 3 | 1.4486617 | 39.42009 | 317944.495 | 96.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0716527 | 1.94977 | 15725.950 | 92.09 |
| ^1B2u | 2 | 1.1935692 | 32.47867 | 261958.148 | 18.14 |
| ^1B2u | 3 | 1.4741103 | 40.11258 | 323529.804 | 87.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0371628 | 1.01125 | 8156.291 | 98.16 |
| ^3B2u | 2 | 1.1677115 | 31.77505 | 256283.047 | 46.16 |
| ^3B2u | 3 | 1.4486617 | 39.42009 | 317944.495 | 96.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2201425 | 33.20177 | 267790.332 | 0.10 |
| ^1B1g | 2 | 1.3200979 | 35.92169 | 289728.000 | 1.32 |
| ^1B1g | 3 | 1.4075229 | 38.30065 | 308915.573 | 89.79 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2201363 | 33.20160 | 267788.964 | 0.43 |
| ^3B1g | 2 | 1.3200047 | 35.91915 | 289707.536 | 5.72 |
| ^3B1g | 3 | 1.3804829 | 37.56485 | 302980.972 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4795145 | 13.04825 | 105241.272 | 96.99 |
| ^1B1u | 2 | 0.9848526 | 26.79920 | 216150.151 | 84.27 |
| ^1B1u | 3 | 1.2701791 | 34.56333 | 278772.082 | 0.61 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0581474 | 1.58227 | 12761.877 | 99.63 |
| ^3B1u | 2 | 0.9241429 | 25.14721 | 202825.914 | 98.35 |
| ^3B1u | 3 | 1.2686795 | 34.52252 | 278442.954 | 31.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1150556 | 3.13082 | 25251.791 | 90.76 |
| ^1B2g | 2 | 1.1506407 | 31.31053 | 252536.432 | 19.12 |
| ^1B2g | 3 | 1.5049267 | 40.95114 | 330293.226 | 78.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0890275 | 2.42256 | 19539.270 | 97.95 |
| ^3B2g | 2 | 1.1217231 | 30.52364 | 246189.758 | 46.24 |
| ^3B2g | 3 | 1.4840668 | 40.38351 | 325715.001 | 94.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1150556 | 3.13082 | 25251.791 | 90.76 |
| ^1B3g | 2 | 1.1506407 | 31.31053 | 252536.432 | 19.12 |
| ^1B3g | 3 | 1.5049267 | 40.95114 | 330293.226 | 78.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0890275 | 2.42256 | 19539.270 | 97.95 |
| ^3B3g | 2 | 1.1217231 | 30.52364 | 246189.758 | 46.24 |
| ^3B3g | 3 | 1.4840668 | 40.38351 | 325715.001 | 94.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2701210 | 34.56175 | 278759.345 | 0.71 |
| ^1Au | 2 | 1.2701791 | 34.56333 | 278772.095 | 0.61 |
| ^1Au | 3 | 1.3674418 | 37.20998 | 300118.784 | 90.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2699581 | 34.55732 | 278723.573 | 4.54 |
| ^3Au | 2 | 1.2701147 | 34.56158 | 278757.959 | 2.77 |
| ^3Au | 3 | 1.3386833 | 36.42743 | 293807.029 | 96.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1817508627
2 ^1Ag -198.0018343544
3 ^1Ag -197.8405304767
1 ^3Ag -198.2193123198
2 ^3Ag -197.7390945862
3 ^3Ag -197.6801902024
1 ^1B3u -198.9890203118
2 ^1B3u -197.8671038600
3 ^1B3u -197.5865627469
1 ^3B3u -199.0235102153
2 ^3B3u -197.8929615198
3 ^3B3u -197.6120112897
1 ^1B2u -198.9890203118
2 ^1B2u -197.8671038600
3 ^1B2u -197.5865627469
1 ^3B2u -199.0235102153
2 ^3B2u -197.8929615198
3 ^3B2u -197.6120112897
1 ^1B1g -197.8405304748
2 ^1B1g -197.7405751030
3 ^1B1g -197.6531500843
1 ^3B1g -197.8405367049
2 ^3B1g -197.7406683409
3 ^3B1g -197.6801901173
1 ^1B1u -198.5811584926
2 ^1B1u -198.0758204504
3 ^1B1u -197.7904939390
1 ^3B1u -199.0025256219
2 ^3B1u -198.1365301455
3 ^3B1u -197.7919935561
1 ^1B2g -198.9456173892
2 ^1B2g -197.9100323548
3 ^1B2g -197.5557463329
1 ^3B2g -198.9716455489
2 ^3B2g -197.9389499304
3 ^3B2g -197.5766062589
1 ^1B3g -198.9456173892
2 ^1B3g -197.9100323548
3 ^1B3g -197.5557463329
1 ^3B3g -198.9716455489
2 ^3B3g -197.9389499304
3 ^3B3g -197.5766062589
1 ^1Au -197.7905519699
2 ^1Au -197.7904938786
3 ^1Au -197.6932312047
1 ^3Au -197.7907149602
2 ^3Au -197.7905582857
3 ^3Au -197.7219896800
Total SCF energy: -198.6036352465
Total RSTAR energy: -199.0606730140
Total CCSD energy: -199.0616109538
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1958269 | 5.32872 | 42979.044 | 0.03 |
| ^1Ag | 2 | 0.1977517 | 5.38110 | 43401.486 | 0.04 |
| ^1Ag | 3 | 0.5940032 | 16.16365 | 130368.625 | 9.88 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8318148 | 22.63483 | 182562.252 | 96.82 |
| ^3Ag | 2 | 1.3115257 | 35.68843 | 287846.614 | 57.25 |
| ^3Ag | 3 | 1.3284042 | 36.14772 | 291551.011 | 82.04 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0555197 | 1.51077 | 12185.175 | 82.23 |
| ^1B3u | 2 | 0.6000253 | 16.32752 | 131690.333 | 17.58 |
| ^1B3u | 3 | 1.0610305 | 28.87211 | 232869.277 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0312376 | 0.85002 | 6855.864 | 96.30 |
| ^3B3u | 2 | 0.5204438 | 14.16200 | 114224.216 | 35.77 |
| ^3B3u | 3 | 1.0372118 | 28.22397 | 227641.679 | 1.69 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0555197 | 1.51077 | 12185.175 | 82.23 |
| ^1B2u | 2 | 0.6000253 | 16.32752 | 131690.333 | 17.58 |
| ^1B2u | 3 | 1.0610305 | 28.87211 | 232869.277 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0312376 | 0.85002 | 6855.864 | 96.30 |
| ^3B2u | 2 | 0.5204438 | 14.16200 | 114224.216 | 35.77 |
| ^3B2u | 3 | 1.0372118 | 28.22397 | 227641.679 | 1.69 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1958273 | 5.32873 | 42979.120 | 0.01 |
| ^1B1g | 2 | 0.7013336 | 19.08426 | 153924.937 | 0.07 |
| ^1B1g | 3 | 1.4545791 | 39.58111 | 319243.202 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1933321 | 5.26083 | 42431.496 | 0.06 |
| ^3B1g | 2 | 0.6142191 | 16.71375 | 134805.511 | 0.23 |
| ^3B1g | 3 | 1.4007913 | 38.11747 | 307438.149 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4865412 | 13.23946 | 106783.455 | 91.66 |
| ^1B1u | 2 | 0.6951736 | 18.91663 | 152572.958 | 0.07 |
| ^1B1u | 3 | 0.7422724 | 20.19826 | 162909.950 | 5.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0490512 | 1.33475 | 10765.495 | 99.63 |
| ^3B1u | 2 | 0.2023102 | 5.50514 | 44401.945 | 0.17 |
| ^3B1u | 3 | 0.9075259 | 24.69504 | 199178.908 | 95.43 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0830041 | 2.25866 | 18217.299 | 75.91 |
| ^1B2g | 2 | 0.5694847 | 15.49647 | 124987.444 | 24.40 |
| ^1B2g | 3 | 1.0467882 | 28.48456 | 229743.446 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0730817 | 1.98865 | 16039.572 | 94.62 |
| ^3B2g | 2 | 0.4823324 | 13.12493 | 105859.733 | 47.06 |
| ^3B2g | 3 | 1.0625158 | 28.91253 | 233195.268 | 2.16 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0830041 | 2.25866 | 18217.299 | 75.91 |
| ^1B3g | 2 | 0.5694847 | 15.49647 | 124987.444 | 24.40 |
| ^1B3g | 3 | 1.0467882 | 28.48456 | 229743.446 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0730817 | 1.98865 | 16039.572 | 94.62 |
| ^3B3g | 2 | 0.4823324 | 13.12493 | 105859.733 | 47.06 |
| ^3B3g | 3 | 1.0625158 | 28.91253 | 233195.268 | 2.16 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2000389 | 5.44333 | 43903.460 | 0.02 |
| ^1Au | 2 | 0.6951736 | 18.91663 | 152572.958 | 0.07 |
| ^1Au | 3 | 1.4142512 | 38.48373 | 310392.257 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2013965 | 5.48028 | 44201.430 | 0.06 |
| ^3Au | 2 | 0.6064847 | 16.50329 | 133108.013 | 0.23 |
| ^3Au | 3 | 1.3672301 | 37.20422 | 300072.321 | 98.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8657840176
2 ^1Ag -198.8638592316
3 ^1Ag -198.4676077866
1 ^3Ag -198.2297961219
2 ^3Ag -197.7500852689
3 ^3Ag -197.7332067917
1 ^1B3u -199.0060912106
2 ^1B3u -198.4615856402
3 ^1B3u -198.0005804460
1 ^3B3u -199.0303733385
2 ^3B3u -198.5411671247
3 ^3B3u -198.0243991379
1 ^1B2u -199.0060912106
2 ^1B2u -198.4615856402
3 ^1B2u -198.0005804460
1 ^3B2u -199.0303733385
2 ^3B2u -198.5411671247
3 ^3B2u -198.0243991379
1 ^1B1g -198.8657836702
2 ^1B1g -198.3602773299
3 ^1B1g -197.6070318841
1 ^3B1g -198.8682788296
2 ^3B1g -198.4473918454
3 ^3B1g -197.6608196660
1 ^1B1u -198.5750697266
2 ^1B1u -198.3664374013
3 ^1B1u -198.3193385974
1 ^3B1u -199.0125597491
2 ^3B1u -198.8593008037
3 ^3B1u -198.1540850633
1 ^1B2g -198.9786068305
2 ^1B2g -198.4921262527
3 ^1B2g -198.0148227820
1 ^3B2g -198.9885292843
2 ^3B2g -198.5792785181
3 ^3B2g -197.9990951246
1 ^1B3g -198.9786068305
2 ^1B3g -198.4921262527
3 ^1B3g -198.0148227820
1 ^3B3g -198.9885292843
2 ^3B3g -198.5792785181
3 ^3B3g -197.9990951246
1 ^1Au -198.8615720705
2 ^1Au -198.3664374013
3 ^1Au -197.6473597561
1 ^3Au -198.8602144193
2 ^3Au -198.4551262183
3 ^3Au -197.6943808483
Total SCF energy: -198.6036352465
Total RSTAR energy: -199.0616109538
Total CC3 energy: -199.0819948605
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1077685 | 2.93253 | 23652.441 | 0.02 |
| ^1Ag | 2 | 0.1105179 | 3.00734 | 24255.874 | 0.04 |
| ^1Ag | 3 | 0.5078525 | 13.81937 | 111460.749 | 6.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8318755 | 22.63648 | 182575.556 | 95.54 |
| ^3Ag | 2 | 1.2123122 | 32.98869 | 266071.775 | 37.24 |
| ^3Ag | 3 | 1.3149417 | 35.78139 | 288596.353 | 96.33 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0495159 | 1.34740 | 10867.482 | 75.82 |
| ^1B3u | 2 | 0.5114137 | 13.91628 | 112242.339 | 22.55 |
| ^1B3u | 3 | 0.9518183 | 25.90029 | 208899.976 | 0.43 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0309477 | 0.84213 | 6792.227 | 94.63 |
| ^3B3u | 2 | 0.4262650 | 11.59926 | 93554.351 | 43.31 |
| ^3B3u | 3 | 0.9271561 | 25.22920 | 203487.249 | 1.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0495159 | 1.34740 | 10867.482 | 75.82 |
| ^1B2u | 2 | 0.5114137 | 13.91628 | 112242.339 | 22.55 |
| ^1B2u | 3 | 0.9518183 | 25.90029 | 208899.976 | 0.43 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0309477 | 0.84213 | 6792.227 | 94.63 |
| ^3B2u | 2 | 0.4262650 | 11.59926 | 93554.351 | 43.31 |
| ^3B2u | 3 | 0.9271561 | 25.22920 | 203487.249 | 1.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1077665 | 2.93248 | 23652.020 | 0.01 |
| ^1B1g | 2 | 0.5159857 | 14.04068 | 113245.763 | 0.03 |
| ^1B1g | 3 | 1.4458946 | 39.34479 | 317337.182 | 89.47 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1040082 | 2.83021 | 22827.164 | 0.04 |
| ^3B1g | 2 | 0.4286313 | 11.66365 | 94073.706 | 0.10 |
| ^3B1g | 3 | 1.3890142 | 37.79700 | 304853.371 | 95.33 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4516480 | 12.28997 | 99125.277 | 84.77 |
| ^1B1u | 2 | 0.5087034 | 13.84252 | 111647.498 | 0.03 |
| ^1B1u | 3 | 0.5846724 | 15.90974 | 128320.753 | 12.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0634437 | 1.72639 | 13924.279 | 99.58 |
| ^3B1u | 2 | 0.1154485 | 3.14151 | 25338.024 | 0.91 |
| ^3B1u | 3 | 0.8989352 | 24.46127 | 197293.468 | 91.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0689397 | 1.87595 | 15130.521 | 66.44 |
| ^1B2g | 2 | 0.4877728 | 13.27297 | 107053.749 | 32.03 |
| ^1B2g | 3 | 0.9403730 | 25.58885 | 206388.011 | 0.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0655133 | 1.78271 | 14378.508 | 91.23 |
| ^3B2g | 2 | 0.3940561 | 10.72281 | 86485.321 | 57.98 |
| ^3B2g | 3 | 0.9534217 | 25.94392 | 209251.880 | 1.50 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0689397 | 1.87595 | 15130.521 | 66.44 |
| ^1B3g | 2 | 0.4877728 | 13.27297 | 107053.749 | 32.03 |
| ^1B3g | 3 | 0.9403730 | 25.58885 | 206388.011 | 0.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0655133 | 1.78271 | 14378.508 | 91.23 |
| ^3B3g | 2 | 0.3940561 | 10.72281 | 86485.321 | 57.98 |
| ^3B3g | 3 | 0.9534217 | 25.94392 | 209251.880 | 1.50 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1129710 | 3.07410 | 24794.269 | 0.01 |
| ^1Au | 2 | 0.5087020 | 13.84249 | 111647.191 | 0.03 |
| ^1Au | 3 | 1.4086764 | 38.33204 | 309168.738 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1143512 | 3.11165 | 25097.183 | 0.05 |
| ^3Au | 2 | 0.4187482 | 11.39472 | 91904.608 | 0.09 |
| ^3Au | 3 | 1.3597744 | 37.00134 | 298435.974 | 97.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9742264097
2 ^1Ag -198.9714769666
3 ^1Ag -198.5741423153
1 ^3Ag -198.2501194088
2 ^3Ag -197.8696826422
3 ^3Ag -197.7670531109
1 ^1B3u -199.0324789672
2 ^1B3u -198.5705811296
3 ^1B3u -198.1301765260
1 ^3B3u -199.0510471957
2 ^3B3u -198.6557298686
3 ^3B3u -198.1548387262
1 ^1B2u -199.0324789672
2 ^1B2u -198.5705811296
3 ^1B2u -198.1301765260
1 ^3B2u -199.0510471957
2 ^3B2u -198.6557298686
3 ^3B2u -198.1548387262
1 ^1B1g -198.9742283275
2 ^1B1g -198.5660091957
3 ^1B1g -197.6361002585
1 ^3B1g -198.9779866486
2 ^3B1g -198.6533635120
3 ^3B1g -197.6929806873
1 ^1B1u -198.6303468615
2 ^1B1u -198.5732914240
3 ^1B1u -198.4973224840
1 ^3B1u -199.0185511776
2 ^3B1u -198.9665463280
3 ^3B1u -198.1830596683
1 ^1B2g -199.0130551344
2 ^1B2g -198.5942220877
3 ^1B2g -198.1416218803
1 ^3B2g -199.0164815568
2 ^3B2g -198.6879387403
3 ^3B2g -198.1285731339
1 ^1B3g -199.0130551344
2 ^1B3g -198.5942220877
3 ^1B3g -198.1416218803
1 ^3B3g -199.0164815568
2 ^3B3g -198.6879387403
3 ^3B3g -198.1285731339
1 ^1Au -198.9690238598
2 ^1Au -198.5732928232
3 ^1Au -197.6733184277
1 ^3Au -198.9676436820
2 ^3Au -198.6632466519
3 ^3Au -197.7222204969
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1443.897 270.679
Date and time (Linux) : Wed Oct 9 10:08:59 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 minutes 4 seconds
Total wall time used in DALTON: 4 minutes 31 seconds
Date and time (Linux) : Wed Oct 9 10:08:59 2019
Host name : nazare077.cluster
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