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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-28.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 10:02:27 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.40000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.854771 0.000000 1.000000 0.000000
IC 20.854771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24233.26 MHz ( 0.808334 cm-1)
@ Nuclear repulsion energy : 28.928571428571 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.385084 -1.755111 -0.795361
Huckel EHT eigenvalues for symmetry : 2
-0.791828
Huckel EHT eigenvalues for symmetry : 3
-0.791828
Huckel EHT eigenvalues for symmetry : 5
-26.384489 -1.469612 -0.580743
Huckel EHT eigenvalues for symmetry : 6
-0.668172
Huckel EHT eigenvalues for symmetry : 7
-0.668172
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:02:27 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -198.604384947 1.51D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.004858
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.672803514 2.77D-01 -6.84D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000605
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.676354463 7.34D-02 -3.55D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002332
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.676745927 2.39D-02 -3.91D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001665
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.676778540 3.49D-03 -3.26D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001852
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.676779163 1.66D-04 -6.23D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001830
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.676779165 8.93D-06 -1.34D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001831
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.676779165 1.16D-06 -3.98D-12 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001831
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.676779165 2.87D-07 -1.14D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.676779164579 2.87D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.43961564 -1.73592094 -0.71877999 1.49208229 1.71930303
3.51831152 3.88745998 7.56627484
2 B3u -0.79334475 1.29897898 3.73764560
3 B2u -0.79334475 1.29897898 3.73764560
4 B1g 3.88745998
5 B1u -26.43940456 -1.51603421 0.04643706 1.35996013 2.13609478
3.91966265 4.81143619 7.90049382
6 B2g -0.67440721 1.49690634 4.08201296
7 B3g -0.67440721 1.49690634 4.08201296
8 Au 3.91966265
E(LUMO) : 0.04643706 au (symmetry 5)
- E(HOMO) : -0.67440721 au (symmetry 6)
------------------------------------------
gap : 0.72084427 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.676779164579
@ Nuclear repulsion: 28.928571428571
@ Electronic energy: -227.605350593150
@ Final gradient norm: 0.000000286601
Date and time (Linux) : Wed Oct 9 10:02:27 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7073 -0.0016 0.0076 -0.3202 0.1912 0.0105 0.0000
2 F :s 0.0017 0.6710 0.1721 -1.4209 0.8940 0.1339 0.0000
3 F :s -0.0001 -0.0183 0.0261 1.8519 -0.9445 0.0020 -0.0000
4 F :pz -0.0009 -0.0778 0.6344 -0.4849 -0.9155 -0.0872 0.0000
5 F :pz 0.0006 0.0071 0.0114 0.6280 0.9727 0.0357 -0.0000
6 F :dxx -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 0.3533
7 F :dyy -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 -0.3533
8 F :dzz -0.0006 0.0052 -0.0150 -0.0755 0.0743 -0.4260 0.0000
Orbital 8
1 F :s 0.3871
2 F :s 2.8453
3 F :s -0.8773
4 F :pz 0.0499
5 F :pz -0.0340
6 F :dxx -0.5808
7 F :dyy -0.5808
8 F :dzz -0.5491
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6850 -0.9437 -0.0415
2 F :px -0.0091 1.0846 0.0836
3 F :dxz -0.0088 -0.0160 0.7016
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6850 -0.9437 -0.0415
2 F :py -0.0091 1.0846 0.0836
3 F :dyz -0.0088 -0.0160 0.7016
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7065
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 0.0024 -0.0031 -0.1028 0.4812 0.0000 0.2091
2 F :s 0.0020 0.7342 -0.2019 -0.5599 1.8829 0.0000 0.7993
3 F :s -0.0012 0.0099 -0.1103 0.3796 -3.0108 -0.0000 -1.2851
4 F :pz -0.0007 0.0742 0.7244 -0.8594 -0.3318 -0.0000 -0.1426
5 F :pz 0.0011 -0.0164 0.1939 1.3747 1.1309 0.0000 0.6774
6 F :dxx -0.0003 -0.0002 -0.0015 -0.0278 0.0728 0.3538 0.2319
7 F :dyy -0.0003 -0.0002 -0.0015 -0.0278 0.0728 -0.3538 0.2319
8 F :dzz -0.0006 -0.0028 0.0057 -0.0259 0.1573 -0.0000 -0.4286
Orbital 8
1 F :s 0.3040
2 F :s 2.6010
3 F :s -0.2145
4 F :pz 0.0547
5 F :pz -0.3643
6 F :dxx -0.6218
7 F :dyy -0.6218
8 F :dzz -0.5423
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7408 -0.9239 0.0860
2 F :px 0.0003 1.3072 -0.1606
3 F :dxz -0.0006 0.0317 0.7160
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7408 -0.9239 0.0860
2 F :py 0.0003 1.3072 -0.1606
3 F :dyz -0.0006 0.0317 0.7160
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7077
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 10:02:27 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4396
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4394
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 : -199.0832064313813135
Iter. 1: Coupled cluster CC2 energy : -199.0832410943667696
Iter. 2: Coupled cluster CC2 energy : -199.0887899874593074
Iter. 3: Coupled cluster CC2 energy : -199.0898125707633426
Iter. 4: Coupled cluster CC2 energy : -199.0898073270743112
Iter. 5: Coupled cluster CC2 energy : -199.0898094527860565
Iter. 6: Coupled cluster CC2 energy : -199.0898100979538583
Iter. 7: Coupled cluster CC2 energy : -199.0898102582415561
Iter. 8: Coupled cluster CC2 energy : -199.0898102036649391
Iter. 9: Coupled cluster CC2 energy : -199.0898102021405407
CC2 energy converged to within 0.10D-07 is -199.089810202141
Final 2-norm of the CC vector function: 2.83989645D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6767791646
Total MP2 energy: -199.0832064314
Total CC2 energy: -199.0898102021
+--------------------------------------------+
! 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.415
Start vector guessed from diagonal
... selected element no.619
Start vector guessed from diagonal
... selected element no.798
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9831919256 26.7540132392
2 1.4397455602 39.1774696021
3 1.4408112428 39.2064683024
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.106618276554855
@@ 1 2 -197.650064641978787
@@ 1 3 -197.648998959320892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7615 %
Double Excitation Contribution : 10.2385 %
||T1||/||T2|| : 2.9609
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 | | 0.942238 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.176946 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.205189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.189485
Printed all double excitations greater than 0.063995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2169 %
Double Excitation Contribution : 97.7831 %
||T1||/||T2|| : 0.1506
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 | | 0.104669 |
| 7 7 | 1 1 | 23 | | -0.104669 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.698841 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.698841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.029779
Printed all double excitations greater than 0.197771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0018 %
Double Excitation Contribution : 95.9982 %
||T1||/||T2|| : 0.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.094268 |
| 2 2 | 1 1 | 11 | | -0.096541 |
| 3 3 | 1 1 | 13 | | -0.096541 |
| 6 6 | 1 1 | 21 | | 0.074706 |
| 7 7 | 1 1 | 23 | | 0.074706 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.678746 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.678746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.040009
Printed all double excitations greater than 0.195957
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8903022933 24.2263577668
2 1.3668312046 37.1933690590
3 1.4414427499 39.2236524834
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.199507908812109
@@ 1 2 -197.722978997524848
@@ 1 3 -197.648367452268332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8527 %
Double Excitation Contribution (+/-): 0.2226 % / 0.9246 %
||T1||/||T2|| : 9.2824
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 | | 0.986815 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.054801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4620 %
Double Excitation Contribution (+/-): 0.2030 % / 0.3350 %
||T1||/||T2|| : 13.5962
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 | | 0.602969 |
| 3 3 | 1 1 | 13 | | 0.602969 |
| 6 6 | 1 1 | 21 | | 0.343356 |
| 7 7 | 1 1 | 23 | | 0.343356 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.024505 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.024505 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.032065 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.032065 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.015928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8504 %
Double Excitation Contribution (+/-): 0.4481 % / 0.7015 %
||T1||/||T2|| : 9.2729
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 | | 0.661080 |
| 3 3 | 1 1 | 13 | | -0.661080 |
| 6 6 | 1 1 | 21 | | 0.238943 |
| 7 7 | 1 1 | 23 | | -0.238943 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.039071 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.039071 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.043857 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.043857 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.024539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021444
*******************************************************************************
--------------------------
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 0.1469248695 3.9980290751
2 1.4220207857 38.6951539535
3 1.5785349177 42.9541201349
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.942885332598763
@@ 2 2 -197.667789416467798
@@ 2 3 -197.511275284420606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3400 %
Double Excitation Contribution : 4.6600 %
||T1||/||T2|| : 4.5232
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 | | 0.973014 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.046842 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.044415 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.165021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2320 %
Double Excitation Contribution : 7.7680 %
||T1||/||T2|| : 3.4458
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 | | 0.954315 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.122628 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.134575 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.112914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6310 %
Double Excitation Contribution : 67.3690 %
||T1||/||T2|| : 0.6960
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 | | 0.140116 |
| 1 2 | 2 1 | 6 | | 0.374385 |
| 2 1 | 1 2 | 3 | | 0.367632 |
| 5 6 | 1 1 | 13 | | -0.142916 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.809572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.114247
Printed all double excitations greater than 0.164157
*******************************************************************************
--------------------------
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 0.1002882879 2.7289831341
2 1.3918215746 37.8733916171
3 1.5621072823 42.5071014352
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.989521914228504
@@ 2 2 -197.697988627578894
@@ 2 3 -197.527702919863827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8009 %
Double Excitation Contribution (+/-): 0.2457 % / 0.9533 %
||T1||/||T2|| : 9.0773
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 | | 0.989434 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027473 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.021963 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.068906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7008 %
Double Excitation Contribution (+/-): 0.6987 % / 1.6005 %
||T1||/||T2|| : 6.5187
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 | | 0.960967 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (+) 294 | 0.030948 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.056824 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.059816 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.059605 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.047452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.4073 %
Double Excitation Contribution (+/-): 0.3130 % / 38.2797 %
||T1||/||T2|| : 1.2614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.612019 |
| 2 1 | 1 2 | 3 | | 0.434969 |
| 5 6 | 1 1 | 13 | | 0.167652 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.612949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.156726
Printed all double excitations greater than 0.124246
*******************************************************************************
--------------------------
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 0.1469248695 3.9980290751
2 1.4220207857 38.6951539535
3 1.5785349177 42.9541201349
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.942885332598763
@@ 3 2 -197.667789416467826
@@ 3 3 -197.511275284420606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3400 %
Double Excitation Contribution : 4.6600 %
||T1||/||T2|| : 4.5232
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 | | 0.973014 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.044415 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.165021 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.046842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2320 %
Double Excitation Contribution : 7.7680 %
||T1||/||T2|| : 3.4458
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 | | 0.954315 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.134575 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.122628 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.112914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6310 %
Double Excitation Contribution : 67.3690 %
||T1||/||T2|| : 0.6960
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 | | 0.140116 |
| 1 3 | 2 1 | 7 | | 0.374385 |
| 3 1 | 1 2 | 3 | | 0.367632 |
| 5 7 | 1 1 | 14 | | -0.142916 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.809572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.114247
Printed all double excitations greater than 0.164157
*******************************************************************************
--------------------------
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 0.1002882879 2.7289831341
2 1.3918215746 37.8733916171
3 1.5621072823 42.5071014352
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.989521914228533
@@ 3 2 -197.697988627578894
@@ 3 3 -197.527702919863827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8009 %
Double Excitation Contribution (+/-): 0.2457 % / 0.9533 %
||T1||/||T2|| : 9.0773
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 | | 0.989434 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021963 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.068906 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7008 %
Double Excitation Contribution (+/-): 0.6987 % / 1.6005 %
||T1||/||T2|| : 6.5187
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 | | 0.960967 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 1 3 1 1 | 14 17 | (+) 318 | 0.030948 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.059816 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.059605 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.056824 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.047452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.4073 %
Double Excitation Contribution (+/-): 0.3130 % / 38.2797 %
||T1||/||T2|| : 1.2614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.612019 |
| 3 1 | 1 2 | 3 | | 0.434969 |
| 5 7 | 1 1 | 14 | | 0.167652 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.612949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.156726
Printed all double excitations greater than 0.124246
*******************************************************************************
--------------------------
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. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4397455560 39.1774694886
2 1.4851594511 40.4132444377
3 1.4925457622 40.6142361866
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.650064646150241
@@ 4 2 -197.604650751010723
@@ 4 3 -197.597264439924828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1215 %
Double Excitation Contribution : 98.8785 %
||T1||/||T2|| : 0.1065
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 | | 0.074444 |
| 7 6 | 1 1 | 8 | | 0.074445 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.994090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.021180
Printed all double excitations greater than 0.198875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7191 %
Double Excitation Contribution : 5.2809 %
||T1||/||T2|| : 4.2351
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 | | -0.685216 |
| 3 2 | 1 1 | 3 | | 0.685010 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.063725 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.063747 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.118671 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194647
Printed all double excitations greater than 0.045961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0572 %
Double Excitation Contribution : 6.9428 %
||T1||/||T2|| : 3.6611
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 | | 0.682124 |
| 3 2 | 1 1 | 3 | | 0.682038 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.076407 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.074349 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.074356 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.128529 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.128542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.192932
Printed all double excitations greater than 0.052698
*******************************************************************************
--------------------------
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. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4396451032 39.1747360299
2 1.4414445428 39.2237012714
3 1.4847186925 40.4012507853
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.650165098915352
@@ 4 2 -197.648365659345160
@@ 4 3 -197.605091509640914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1189 %
Double Excitation Contribution (+/-): 0.0283 % / 94.8527 %
||T1||/||T2|| : 0.2323
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 | | -0.154625 |
| 7 6 | 1 1 | 8 | | 0.154602 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.973708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.045250
Printed all double excitations greater than 0.194814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8503 %
Double Excitation Contribution (+/-): 0.4482 % / 0.7015 %
||T1||/||T2|| : 9.2726
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 | | 0.661083 |
| 3 2 | 1 1 | 3 | | 0.661089 |
| 6 7 | 1 1 | 10 | | 0.238924 |
| 7 6 | 1 1 | 8 | | 0.238925 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.039075 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.039074 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.043859 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.043857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4916 %
Double Excitation Contribution (+/-): 0.9599 % / 1.5486 %
||T1||/||T2|| : 6.2342
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 | | -0.695571 |
| 3 2 | 1 1 | 3 | | 0.695548 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.054903 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.054900 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.037386 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.032754 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.032751 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.060596 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.060592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031676
*******************************************************************************
--------------------------
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.714
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5643468777 15.3566597178
2 1.1685411582 31.7976224200
3 1.3859102314 37.7125357865
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.525463324404114
@@ 5 2 -197.921269043974917
@@ 5 3 -197.703899970764581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1239 %
Double Excitation Contribution : 2.8761 %
||T1||/||T2|| : 5.8111
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 | | 0.957651 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.052708 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092454 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.048706 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.035283 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.035283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1474 %
Double Excitation Contribution : 11.8526 %
||T1||/||T2|| : 2.7271
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 | | 0.917359 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.261384 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.107949 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.107949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.187774
Printed all double excitations greater than 0.068855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6766 %
Double Excitation Contribution : 5.3234 %
||T1||/||T2|| : 4.2172
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 | | -0.687559 |
| 3 7 | 1 1 | 24 | | 0.687559 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.105462 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.105462 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.070712 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.070712 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.048043 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.048043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046145
*******************************************************************************
--------------------------
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 0.2086362388 5.6772808551
2 1.0804829096 29.4014355847
3 1.2864432805 35.0059023695
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.881173963302558
@@ 5 2 -198.009327292566354
@@ 5 3 -197.803366921659716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6163 %
Double Excitation Contribution (+/-): 0.0983 % / 0.2854 %
||T1||/||T2|| : 16.1128
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 | | 0.992638 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.018806 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8015 %
Double Excitation Contribution (+/-): 0.2142 % / 0.9843 %
||T1||/||T2|| : 9.0794
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 | | -0.980326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.058255 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.022070 |
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024836 |
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8435 %
Double Excitation Contribution (+/-): 0.4734 % / 0.6830 %
||T1||/||T2|| : 9.2451
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 | | 0.668676 |
| 3 7 | 1 1 | 24 | | 0.668676 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.041865 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.041865 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.023399 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.023399 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.034779 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021508
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2534163327 6.8958091936
2 1.4608926389 39.7529108867
3 1.5390140207 41.8787018225
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.836393869461517
@@ 6 2 -197.628917563238531
@@ 6 3 -197.550796181413034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9093 %
Double Excitation Contribution : 6.0907 %
||T1||/||T2|| : 3.9266
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 | | 0.965972 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.198248 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.193814
Printed all double excitations greater than 0.049359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9972 %
Double Excitation Contribution : 69.0028 %
||T1||/||T2|| : 0.6702
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 | | 0.162802 |
| 1 6 | 2 1 | 15 | | 0.406833 |
| 5 2 | 1 1 | 5 | | -0.145963 |
| 5 2 | 2 1 | 6 | | 0.308241 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.827139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.111350
Printed all double excitations greater than 0.166136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8735 %
Double Excitation Contribution : 14.1265 %
||T1||/||T2|| : 2.4655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 6 | | 0.912118 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.232633 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.187419 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.125038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185336
Printed all double excitations greater than 0.075170
*******************************************************************************
--------------------------
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. 6
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2188348383 5.9547988628
2 1.4374771836 39.1157439351
3 1.4975954426 40.7516449800
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.870975363868041
@@ 6 2 -197.652333018571710
@@ 6 3 -197.592214759527451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5991 %
Double Excitation Contribution (+/-): 0.2387 % / 1.1623 %
||T1||/||T2|| : 8.3893
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 | | 0.988654 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.080777 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028062 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7135 %
Double Excitation Contribution (+/-): 0.1158 % / 31.1707 %
||T1||/||T2|| : 1.4820
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 | | 0.317345 |
| 1 6 | 2 1 | 15 | | 0.567925 |
| 5 2 | 2 1 | 6 | | 0.493920 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.555141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.165787
Printed all double excitations greater than 0.111869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6032 %
Double Excitation Contribution (+/-): 0.2935 % / 5.1032 %
||T1||/||T2|| : 4.1868
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 | | 0.606507 |
| 5 2 | 2 1 | 6 | | 0.712435 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.211597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.194528
Printed all double excitations greater than 0.046462
*******************************************************************************
--------------------------
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. 7
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2534163327 6.8958091936
2 1.4608926389 39.7529108867
3 1.5390140207 41.8787018225
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.836393869461517
@@ 7 2 -197.628917563238531
@@ 7 3 -197.550796181413034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9093 %
Double Excitation Contribution : 6.0907 %
||T1||/||T2|| : 3.9266
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 | | 0.965972 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.198248 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.193814
Printed all double excitations greater than 0.049359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9972 %
Double Excitation Contribution : 69.0028 %
||T1||/||T2|| : 0.6702
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 | | 0.162802 |
| 1 7 | 2 1 | 16 | | 0.406833 |
| 5 3 | 1 1 | 6 | | -0.145963 |
| 5 3 | 2 1 | 7 | | 0.308241 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.827139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.111350
Printed all double excitations greater than 0.166136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8735 %
Double Excitation Contribution : 14.1265 %
||T1||/||T2|| : 2.4655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 7 | | 0.912118 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.125038 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.232633 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.187419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.185336
Printed all double excitations greater than 0.075170
*******************************************************************************
--------------------------
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. 7
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2188348383 5.9547988628
2 1.4374771836 39.1157439351
3 1.4975954426 40.7516449800
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.870975363868070
@@ 7 2 -197.652333018571710
@@ 7 3 -197.592214759527451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5991 %
Double Excitation Contribution (+/-): 0.2387 % / 1.1623 %
||T1||/||T2|| : 8.3893
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 | | 0.988654 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.080777 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028062 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7135 %
Double Excitation Contribution (+/-): 0.1158 % / 31.1707 %
||T1||/||T2|| : 1.4820
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 | | 0.317345 |
| 1 7 | 2 1 | 16 | | 0.567925 |
| 5 3 | 2 1 | 7 | | 0.493920 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.555141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.165787
Printed all double excitations greater than 0.111869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6032 %
Double Excitation Contribution (+/-): 0.2935 % / 5.1032 %
||T1||/||T2|| : 4.1868
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 | | 0.606507 |
| 5 3 | 2 1 | 7 | | 0.712435 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.211597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.194528
Printed all double excitations greater than 0.046462
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3789810990 37.5239845043
2 1.3859108583 37.7125528455
3 1.5599807431 42.4492353619
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.710829103099172
@@ 8 2 -197.703899343856250
@@ 8 3 -197.529829458993987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0242 %
Double Excitation Contribution : 4.9758 %
||T1||/||T2|| : 4.3700
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 | | -0.688091 |
| 3 6 | 1 1 | 8 | | 0.688171 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.068272 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.103393 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.103381 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.068280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.194961
Printed all double excitations greater than 0.044613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6766 %
Double Excitation Contribution : 5.3234 %
||T1||/||T2|| : 4.2172
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 | | 0.687499 |
| 3 6 | 1 1 | 8 | | 0.687619 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.070707 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.105468 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.105452 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.070717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0499 %
Double Excitation Contribution : 98.9501 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.039261 |
| 3 6 | 1 1 | 8 | | -0.039280 |
| 6 3 | 1 1 | 5 | | 0.060372 |
| 7 2 | 1 1 | 3 | | 0.060343 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702796 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.020493
Printed all double excitations greater than 0.198947
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3425678165 36.5331286814
2 1.3793597572 37.5342883166
3 1.5594033321 42.4335232091
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.747242385689418
@@ 8 2 -197.710450444952045
@@ 8 3 -197.530406870003333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3256 %
Double Excitation Contribution (+/-): 0.6751 % / 0.9994 %
||T1||/||T2|| : 7.6631
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 | | 0.693432 |
| 3 6 | 1 1 | 8 | | 0.693411 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.027908 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.028999 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.047310 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.047313 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.027905 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.028997 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.043480 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.043482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8335 %
Double Excitation Contribution (+/-): 0.8604 % / 1.3061 %
||T1||/||T2|| : 6.7199
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 | | -0.698131 |
| 3 6 | 1 1 | 8 | | 0.698164 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.032992 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.034539 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.052383 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.052384 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.032993 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.034539 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.048295 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.048295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197822
Printed all double excitations greater than 0.029438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7156 %
Double Excitation Contribution (+/-): 0.0361 % / 94.2483 %
||T1||/||T2|| : 0.2462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | -0.162824 |
| 7 2 | 1 1 | 3 | | -0.162839 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.686313 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.686244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.047814
Printed all double excitations greater than 0.194200
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 : -199.0898102021405407
Iter. 1: Coupled cluster CCSD energy : -199.0803258422672570
Iter. 2: Coupled cluster CCSD energy : -199.0891788720036573
Iter. 3: Coupled cluster CCSD energy : -199.0916869714115762
Iter. 4: Coupled cluster CCSD energy : -199.0920473991588437
Iter. 5: Coupled cluster CCSD energy : -199.0921147151972264
Iter. 6: Coupled cluster CCSD energy : -199.0920666765788098
Iter. 7: Coupled cluster CCSD energy : -199.0920751586298252
Iter. 8: Coupled cluster CCSD energy : -199.0920709757953091
Iter. 9: Coupled cluster CCSD energy : -199.0920703940902285
Iter. 10: Coupled cluster CCSD energy : -199.0920702750084104
Iter. 11: Coupled cluster CCSD energy : -199.0920701762077556
Iter. 12: Coupled cluster CCSD energy : -199.0920701768953620
CCSD energy converged to within 0.10D-07 is -199.092070176895
Final 2-norm of the CC vector function: 9.07593068D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6767791646
Total RSTAR energy: -199.0898102021
Total CCSD energy: -199.0920701769
+--------------------------------------------+
! 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 0.3875410572 10.5455286034
2 0.3931242889 10.6974560681
3 0.8130303667 22.1236816831
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.704529119740442
@@ 1 2 -198.698945887975100
@@ 1 3 -198.279039810178858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0605 %
Double Excitation Contribution : 99.9395 %
||T1||/||T2|| : 0.0246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.008022 |
| 3 3 | 1 1 | 13 | | 0.008022 |
| 6 6 | 1 1 | 21 | | 0.013972 |
| 6 6 | 2 1 | 22 | | 0.005836 |
| 7 7 | 1 1 | 23 | | -0.013972 |
| 7 7 | 2 1 | 24 | | -0.005836 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.597151 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.597151 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.362738 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.362738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.004919
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2166 %
Double Excitation Contribution : 99.7834 %
||T1||/||T2|| : 0.0466
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 | | -0.038896 |
| 6 6 | 1 1 | 21 | | 0.014032 |
| 7 7 | 1 1 | 23 | | 0.014032 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.588688 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.588688 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.374499 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.374499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.009307
Printed all double excitations greater than 0.199783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.8170 %
Double Excitation Contribution : 62.1830 %
||T1||/||T2|| : 0.7798
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 | | 0.601494 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.694710 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.191411 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.191411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.122991
Printed all double excitations greater than 0.157712
--------------------------
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 0.8815951549 23.9894244769
2 1.3579590307 36.9519449258
3 1.4380976838 39.1326286040
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.210475022022194
@@ 1 2 -197.734111146195829
@@ 1 3 -197.653972493144778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3054 %
Double Excitation Contribution (+/-): 0.1385 % / 1.5561 %
||T1||/||T2|| : 7.6165
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 | | 0.983858 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.084478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1610 %
Double Excitation Contribution (+/-): 0.1159 % / 0.7230 %
||T1||/||T2|| : 10.8715
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 | | 0.579674 |
| 3 3 | 1 1 | 13 | | 0.579674 |
| 6 6 | 1 1 | 21 | | 0.379236 |
| 7 7 | 1 1 | 23 | | 0.379236 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.033113 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.033113 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.020963 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.032856 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.032856 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.020207 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.020207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9516 %
Double Excitation Contribution (+/-): 0.1362 % / 0.9122 %
||T1||/||T2|| : 9.7152
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 | | 0.619564 |
| 3 3 | 1 1 | 13 | | -0.619564 |
| 6 6 | 1 1 | 21 | | 0.332804 |
| 7 7 | 1 1 | 23 | | -0.332804 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.020820 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.036096 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.020820 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.036096 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.039841 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.039841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020478
*******************************************************************************
--------------------------
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 0.1399112252 3.8071781046
2 0.8313976926 22.6234820438
3 1.2790147247 34.8037610850
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.952158951681042
@@ 2 2 -198.260672484325312
@@ 2 3 -197.813055452158125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5222 %
Double Excitation Contribution : 8.4778 %
||T1||/||T2|| : 3.2856
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 | | 0.953330 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.257069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.191334
Printed all double excitations greater than 0.058233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4386 %
Double Excitation Contribution : 92.5614 %
||T1||/||T2|| : 0.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.087528 |
| 5 6 | 1 1 | 13 | | -0.250431 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.924353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.054547
Printed all double excitations greater than 0.192418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1557 %
Double Excitation Contribution : 98.8443 %
||T1||/||T2|| : 0.1081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.072081 |
| 5 6 | 1 1 | 13 | | -0.048722 |
| 5 6 | 2 1 | 14 | | -0.030447 |
| 5 6 | 3 1 | 15 | | -0.045907 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.808113 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.538377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.021501
Printed all double excitations greater than 0.198841
*******************************************************************************
--------------------------
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 0.0973609810 2.6493270605
2 0.7691561140 20.9298025351
3 1.2152334269 33.0681836829
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.994709195915959
@@ 2 2 -198.322914062911281
@@ 2 3 -197.876836750041377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2770 %
Double Excitation Contribution (+/-): 0.1378 % / 1.5852 %
||T1||/||T2|| : 7.5523
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 | | 0.986614 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.028599 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.102848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3400 %
Double Excitation Contribution (+/-): 1.5552 % / 82.1048 %
||T1||/||T2|| : 0.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.171306 |
| 5 6 | 1 1 | 13 | | 0.350057 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.877155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.080846
Printed all double excitations greater than 0.182932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0244 %
Double Excitation Contribution (+/-): 0.5929 % / 96.3827 %
||T1||/||T2|| : 0.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.101105 |
| 5 6 | 1 1 | 13 | | 0.086140 |
| 5 6 | 2 1 | 14 | | 0.041935 |
| 5 6 | 3 1 | 15 | | 0.089261 |
| 5 6 | 5 1 | 17 | | -0.040348 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.882936 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.386483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.034782
Printed all double excitations greater than 0.196952
*******************************************************************************
--------------------------
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 0.1399112252 3.8071781046
2 0.8313976926 22.6234820438
3 1.2790147247 34.8037610850
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.952158951681042
@@ 3 2 -198.260672484325312
@@ 3 3 -197.813055452158153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5222 %
Double Excitation Contribution : 8.4778 %
||T1||/||T2|| : 3.2856
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 | | 0.953330 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.257069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.191334
Printed all double excitations greater than 0.058233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4386 %
Double Excitation Contribution : 92.5614 %
||T1||/||T2|| : 0.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.087528 |
| 5 7 | 1 1 | 14 | | -0.250431 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.924353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.054547
Printed all double excitations greater than 0.192418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1557 %
Double Excitation Contribution : 98.8443 %
||T1||/||T2|| : 0.1081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.072081 |
| 5 7 | 1 1 | 14 | | -0.048722 |
| 5 7 | 2 1 | 15 | | -0.030447 |
| 5 7 | 3 1 | 16 | | -0.045907 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.808113 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.538377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.021501
Printed all double excitations greater than 0.198841
*******************************************************************************
--------------------------
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 0.0973609810 2.6493270605
2 0.7691561140 20.9298025351
3 1.2152334269 33.0681836829
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.994709195915959
@@ 3 2 -198.322914062911281
@@ 3 3 -197.876836750041377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2770 %
Double Excitation Contribution (+/-): 0.1378 % / 1.5852 %
||T1||/||T2|| : 7.5523
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 | | 0.986614 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.102848 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.028599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3400 %
Double Excitation Contribution (+/-): 1.5552 % / 82.1048 %
||T1||/||T2|| : 0.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.171306 |
| 5 7 | 1 1 | 14 | | 0.350057 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.877155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.080846
Printed all double excitations greater than 0.182932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0244 %
Double Excitation Contribution (+/-): 0.5929 % / 96.3827 %
||T1||/||T2|| : 0.1766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.101105 |
| 5 7 | 1 1 | 14 | | 0.086140 |
| 5 7 | 2 1 | 15 | | 0.041935 |
| 5 7 | 3 1 | 16 | | 0.089261 |
| 5 7 | 5 1 | 18 | | -0.040348 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.882936 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.386483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.034782
Printed all double excitations greater than 0.196952
*******************************************************************************
--------------------------
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 0.3875407278 10.5455196422
2 0.9075011937 24.6943636516
3 1.4938340290 40.6492917095
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.704529449058782
@@ 4 2 -198.184568983240098
@@ 4 3 -197.598236147879959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0306 %
Double Excitation Contribution : 99.9694 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.005703 |
| 3 2 | 1 1 | 3 | | -0.005703 |
| 6 7 | 1 1 | 10 | | 0.009933 |
| 6 7 | 2 1 | 11 | | 0.004149 |
| 7 6 | 1 1 | 8 | | 0.009933 |
| 7 6 | 2 1 | 9 | | 0.004149 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.849126 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.515798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.003497
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1467 %
Double Excitation Contribution : 99.8533 %
||T1||/||T2|| : 0.0383
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 | | 0.022028 |
| 3 2 | 1 1 | 3 | | 0.022028 |
| 6 7 | 1 1 | 10 | | 0.014471 |
| 7 6 | 1 1 | 8 | | 0.014471 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.499553 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.835203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.007660
Printed all double excitations greater than 0.199853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1996 %
Double Excitation Contribution : 3.8004 %
||T1||/||T2|| : 5.0312
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 | | -0.648693 |
| 3 2 | 1 1 | 3 | | 0.648693 |
| 6 7 | 1 1 | 10 | | -0.245334 |
| 7 6 | 1 1 | 8 | | 0.245334 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.048276 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.048276 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.099631 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.099631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038989
*******************************************************************************
--------------------------
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 0.3780439160 10.2870982457
2 0.8254341002 22.4612044399
3 1.4380976844 39.1326286225
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.714026260923589
@@ 4 2 -198.266636076718640
@@ 4 3 -197.653972492465954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1205 %
Double Excitation Contribution (+/-): 0.0402 % / 99.8393 %
||T1||/||T2|| : 0.0347
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 | | 0.009601 |
| 3 2 | 1 1 | 3 | | -0.009601 |
| 6 7 | 1 1 | 10 | | -0.020541 |
| 6 7 | 2 1 | 11 | | -0.008600 |
| 7 6 | 1 1 | 8 | | 0.020541 |
| 7 6 | 2 1 | 9 | | 0.008600 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.872115 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.473558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.006943
Printed all double excitations greater than 0.199879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5034 %
Double Excitation Contribution (+/-): 0.0670 % / 99.4295 %
||T1||/||T2|| : 0.0711
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 | | -0.041418 |
| 3 2 | 1 1 | 3 | | 0.041418 |
| 6 7 | 1 1 | 10 | | -0.025521 |
| 7 6 | 1 1 | 8 | | 0.025521 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.456017 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.857919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.014190
Printed all double excitations greater than 0.199496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9516 %
Double Excitation Contribution (+/-): 0.1362 % / 0.9122 %
||T1||/||T2|| : 9.7152
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 | | 0.619564 |
| 3 2 | 1 1 | 3 | | 0.619564 |
| 6 7 | 1 1 | 10 | | 0.332804 |
| 7 6 | 1 1 | 8 | | 0.332804 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.020820 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.036096 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.020820 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.036096 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.039841 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.039841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020478
*******************************************************************************
--------------------------
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 0.5635623468 15.3353115448
2 0.8763291951 23.8461304233
3 0.9075904831 24.6967933418
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.528507830105696
@@ 5 2 -198.215740981758756
@@ 5 3 -198.184479693761972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4430 %
Double Excitation Contribution : 5.5570 %
||T1||/||T2|| : 4.1226
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 | | 0.941770 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.077778 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.138810 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.081789 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.081789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194364
Printed all double excitations greater than 0.047146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1545 %
Double Excitation Contribution : 99.8455 %
||T1||/||T2|| : 0.0393
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 | | 0.022737 |
| 3 7 | 1 1 | 24 | | -0.022737 |
| 6 2 | 1 1 | 13 | | 0.014727 |
| 7 3 | 1 1 | 15 | | -0.014727 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687403 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.007861
Printed all double excitations greater than 0.199845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6305 %
Double Excitation Contribution : 92.3695 %
||T1||/||T2|| : 0.2874
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 | | -0.266921 |
| 5 1 | 1 2 | 7 | | -0.056566 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.648348 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.648348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.055247
Printed all double excitations greater than 0.192218
*******************************************************************************
--------------------------
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 0.1995473655 5.4299600308
2 0.4178188487 11.3694292222
3 1.0642379186 28.9593868948
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.892522811392666
@@ 5 2 -198.674251328192582
@@ 5 3 -198.027832258260162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5725 %
Double Excitation Contribution (+/-): 0.0907 % / 0.3369 %
||T1||/||T2|| : 15.2610
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 | | 0.992215 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.013194 |
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199572
Printed all double excitations greater than 0.013077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3330 %
Double Excitation Contribution (+/-): 0.0390 % / 99.6280 %
||T1||/||T2|| : 0.0578
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 | | 0.019288 |
| 3 7 | 1 1 | 24 | | 0.019288 |
| 5 1 | 1 1 | 1 | | 0.020996 |
| 5 1 | 1 2 | 7 | | 0.039503 |
| 6 2 | 1 1 | 13 | | -0.013936 |
| 7 3 | 1 1 | 15 | | -0.013936 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.702008 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.702008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.011542
Printed all double excitations greater than 0.199667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3346 %
Double Excitation Contribution (+/-): 0.1140 % / 2.5515 %
||T1||/||T2|| : 6.0430
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 | | -0.973635 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.129677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032652
*******************************************************************************
--------------------------
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 0.2282695804 6.2115312557
2 0.7452503811 20.2792944531
3 1.2681105466 34.5070433052
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.863800596496219
@@ 6 2 -198.346819795781187
@@ 6 3 -197.823959630260958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5960 %
Double Excitation Contribution : 15.4040 %
||T1||/||T2|| : 2.3435
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 | | 0.916831 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.365287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.183952
Printed all double excitations greater than 0.078496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0709 %
Double Excitation Contribution : 84.9291 %
||T1||/||T2|| : 0.4213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.092571 |
| 5 2 | 1 1 | 5 | | -0.371957 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.891468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.077642
Printed all double excitations greater than 0.184314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3894 %
Double Excitation Contribution : 98.6106 %
||T1||/||T2|| : 0.1187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.096699 |
| 5 2 | 1 1 | 5 | | -0.046067 |
| 5 2 | 3 1 | 7 | | -0.033120 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.677969 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.709479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.023575
Printed all double excitations greater than 0.198606
*******************************************************************************
--------------------------
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 0.2077673234 5.6536364627
2 0.6651890749 18.1007154888
3 1.2906443704 35.1202198403
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.884302853518193
@@ 6 2 -198.426881102014676
@@ 6 3 -197.801425806536599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0924 %
Double Excitation Contribution (+/-): 0.1137 % / 2.7939 %
||T1||/||T2|| : 5.7787
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 | | 0.981071 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.151462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1811 %
Double Excitation Contribution (+/-): 1.1583 % / 68.6605 %
||T1||/||T2|| : 0.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.176377 |
| 5 2 | 1 1 | 5 | | -0.511148 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.803190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.109875
Printed all double excitations greater than 0.167115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2721 %
Double Excitation Contribution (+/-): 0.6545 % / 94.0733 %
||T1||/||T2|| : 0.2359
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 | | -0.055717 |
| 1 6 | 2 1 | 15 | | 0.192882 |
| 5 2 | 2 1 | 6 | | -0.053356 |
| 5 2 | 3 1 | 7 | | -0.066124 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.631451 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.718634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.045922
Printed all double excitations greater than 0.194656
*******************************************************************************
--------------------------
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 0.2282695804 6.2115312557
2 0.7452503811 20.2792944531
3 1.2681105466 34.5070433052
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.863800596496219
@@ 7 2 -198.346819795781187
@@ 7 3 -197.823959630260958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5960 %
Double Excitation Contribution : 15.4040 %
||T1||/||T2|| : 2.3435
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 | | 0.916831 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.365287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.183952
Printed all double excitations greater than 0.078496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0709 %
Double Excitation Contribution : 84.9291 %
||T1||/||T2|| : 0.4213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.092571 |
| 5 3 | 1 1 | 6 | | -0.371957 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.891468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.077642
Printed all double excitations greater than 0.184314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3894 %
Double Excitation Contribution : 98.6106 %
||T1||/||T2|| : 0.1187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.096699 |
| 5 3 | 1 1 | 6 | | -0.046067 |
| 5 3 | 3 1 | 8 | | -0.033120 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.677969 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.709479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.023575
Printed all double excitations greater than 0.198606
*******************************************************************************
--------------------------
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 0.2077673234 5.6536364627
2 0.6651890749 18.1007154888
3 1.2906443704 35.1202198403
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.884302853518193
@@ 7 2 -198.426881102014647
@@ 7 3 -197.801425806536571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0924 %
Double Excitation Contribution (+/-): 0.1137 % / 2.7939 %
||T1||/||T2|| : 5.7787
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 | | 0.981071 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.151462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1811 %
Double Excitation Contribution (+/-): 1.1583 % / 68.6605 %
||T1||/||T2|| : 0.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.176377 |
| 5 3 | 1 1 | 6 | | -0.511148 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.803190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.109875
Printed all double excitations greater than 0.167115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2721 %
Double Excitation Contribution (+/-): 0.6545 % / 94.0733 %
||T1||/||T2|| : 0.2359
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 | | -0.055717 |
| 1 7 | 2 1 | 16 | | 0.192882 |
| 5 3 | 2 1 | 7 | | -0.053356 |
| 5 3 | 3 1 | 8 | | -0.066124 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.631451 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.718634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.045922
Printed all double excitations greater than 0.194656
*******************************************************************************
--------------------------
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 0.4134504414 11.2505588122
2 0.8763292032 23.8461306413
3 1.3958217129 37.9822409170
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.678619735515582
@@ 8 2 -198.215740973745085
@@ 8 3 -197.696248464044061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0331 %
Double Excitation Contribution : 99.9669 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.009676 |
| 3 6 | 1 1 | 8 | | -0.009676 |
| 6 3 | 1 1 | 5 | | -0.007078 |
| 7 2 | 1 1 | 3 | | 0.007078 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703273 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.003639
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1545 %
Double Excitation Contribution : 99.8455 %
||T1||/||T2|| : 0.0393
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 | | 0.022737 |
| 3 6 | 1 1 | 8 | | 0.022737 |
| 6 3 | 1 1 | 5 | | 0.014731 |
| 7 2 | 1 1 | 3 | | 0.014731 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.687402 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.687402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.007861
Printed all double excitations greater than 0.199845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2532 %
Double Excitation Contribution : 3.7468 %
||T1||/||T2|| : 5.0685
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 | | -0.685314 |
| 3 6 | 1 1 | 8 | | 0.685313 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.042906 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.091286 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.091286 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.042906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038713
*******************************************************************************
--------------------------
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 0.4159615753 11.3188902433
2 0.7875282608 21.4297340800
3 1.3528566937 36.8131032739
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.676108601550993
@@ 8 2 -198.304541916126993
@@ 8 3 -197.739213483172932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1313 %
Double Excitation Contribution (+/-): 0.0390 % / 99.8297 %
||T1||/||T2|| : 0.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.019210 |
| 3 6 | 1 1 | 8 | | 0.019210 |
| 6 3 | 1 1 | 5 | | -0.014054 |
| 7 2 | 1 1 | 3 | | -0.014054 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702796 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.007246
Printed all double excitations greater than 0.199869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5141 %
Double Excitation Contribution (+/-): 0.0687 % / 99.4172 %
||T1||/||T2|| : 0.0719
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 | | 0.040837 |
| 3 6 | 1 1 | 8 | | -0.040837 |
| 6 3 | 1 1 | 5 | | 0.027437 |
| 7 2 | 1 1 | 3 | | -0.027437 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685909 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.014340
Printed all double excitations greater than 0.199485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8553 %
Double Excitation Contribution (+/-): 0.2851 % / 0.8596 %
||T1||/||T2|| : 9.2929
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 | | 0.683548 |
| 3 6 | 1 1 | 8 | | 0.683548 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.042476 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.042476 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028675 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021398
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 : -199.0920701768953620
Iter. 1: Coupled cluster CC3 energy : -199.1022589005300176
Iter. 2: Coupled cluster CC3 energy : -199.1016164613550075
Iter. 3: Coupled cluster CC3 energy : -199.1027565480208921
Iter. 4: Coupled cluster CC3 energy : -199.1028692169160479
Iter. 5: Coupled cluster CC3 energy : -199.1028290658219646
Iter. 6: Coupled cluster CC3 energy : -199.1028481595496373
Iter. 7: Coupled cluster CC3 energy : -199.1028443786508433
Iter. 8: Coupled cluster CC3 energy : -199.1028452992579219
Iter. 9: Coupled cluster CC3 energy : -199.1028449867153540
Iter. 10: Coupled cluster CC3 energy : -199.1028448227702654
Iter. 11: Coupled cluster CC3 energy : -199.1028448258316814
CC3 energy converged to within 0.10D-07 is -199.102844825832
Final 2-norm of the CC vector function: 8.51806516D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6767791646
Total RSTAR energy: -199.0920701769
Total CC3 energy: -199.1028448258
+--------------------------------------------+
! 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= 0.813030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2759254992 7.5083147731
2 0.2853683820 7.7652686839
3 0.7095300509 19.3072948242
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.826919326593099
@@ 1 2 -198.817476443834579
@@ 1 3 -198.393314774908902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0474 %
Double Excitation Contribution : 99.9526 %
||T1||/||T2|| : 0.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006627 |
| 3 3 | 1 1 | 13 | | 0.006627 |
| 6 6 | 1 1 | 21 | | 0.012325 |
| 6 6 | 2 1 | 22 | | 0.005854 |
| 7 7 | 1 1 | 23 | | -0.012325 |
| 7 7 | 2 1 | 24 | | -0.005854 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.616165 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.616165 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.329882 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.329882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.004352
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1682 %
Double Excitation Contribution : 99.8318 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.034078 |
| 6 6 | 1 1 | 21 | | 0.012402 |
| 7 7 | 1 1 | 23 | | 0.012402 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.600468 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.600468 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.355402 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.355402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.008202
Printed all double excitations greater than 0.199832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2661 %
Double Excitation Contribution : 81.7339 %
||T1||/||T2|| : 0.4727
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 | | 0.414282 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.199515 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.199515 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.626105 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.384327 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.384327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.085478
Printed all double excitations greater than 0.180814
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= 0.709530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278277 7.572310
2 0.287571 7.825216
3 0.712813 19.396621
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= 0.712813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278205 7.570352
2 0.287503 7.823359
3 0.712716 19.393998
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.390128483529963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0477 %
Double Excitation Contribution : 99.9523 %
||T1||/||T2|| : 0.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006664 |
| 3 3 | 1 1 | 13 | | 0.006664 |
| 6 6 | 1 1 | 21 | | 0.012365 |
| 6 6 | 2 1 | 22 | | 0.005847 |
| 7 7 | 1 1 | 23 | | -0.012365 |
| 7 7 | 2 1 | 24 | | -0.005847 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.615359 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.615359 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.331356 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.331356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.004366
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1683 %
Double Excitation Contribution : 99.8317 %
||T1||/||T2|| : 0.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.034061 |
| 6 6 | 1 1 | 21 | | 0.012439 |
| 7 7 | 1 1 | 23 | | 0.012439 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.599937 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.599937 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.356304 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.356304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.008206
Printed all double excitations greater than 0.199832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.7509 %
Double Excitation Contribution : 81.2491 %
||T1||/||T2|| : 0.4804
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 | | 0.419768 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.195938 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.195938 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.632973 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.377282 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.377282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.086605
Printed all double excitations greater than 0.180277
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= 0.287503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286859 7.805838
2 0.295660 8.045320
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= 0.295660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286706 7.801667
2 0.295515 8.041378
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= 0.295515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286709 7.801740
2 0.295518 8.041447
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.807327083535313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0487 %
Double Excitation Contribution : 99.9513 %
||T1||/||T2|| : 0.0221
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 | | -0.006803 |
| 3 3 | 1 1 | 13 | | 0.006803 |
| 6 6 | 1 1 | 21 | | 0.012507 |
| 6 6 | 2 1 | 22 | | 0.005825 |
| 7 7 | 1 1 | 23 | | -0.012507 |
| 7 7 | 2 1 | 24 | | -0.005825 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.612685 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.612685 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.336195 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.336195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.004415
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1693 %
Double Excitation Contribution : 99.8307 %
||T1||/||T2|| : 0.0412
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 | | -0.034054 |
| 6 6 | 1 1 | 21 | | 0.012564 |
| 7 7 | 1 1 | 23 | | 0.012564 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.598129 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598129 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.359351 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.359351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.008228
Printed all double excitations greater than 0.199831
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286874 7.806237
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286871 7.806154
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.815973935831892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0487 %
Double Excitation Contribution : 99.9513 %
||T1||/||T2|| : 0.0221
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 | | -0.006802 |
| 3 3 | 1 1 | 13 | | 0.006802 |
| 6 6 | 1 1 | 21 | | 0.012508 |
| 6 6 | 2 1 | 22 | | 0.005826 |
| 7 7 | 1 1 | 23 | | -0.012508 |
| 7 7 | 2 1 | 24 | | -0.005826 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.612670 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.612670 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.336218 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.336218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.004415
Printed all double excitations greater than 0.199951
--------------------------
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= 1.438098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8801839321 23.9510231516
2 1.3522282839 36.7960033726
3 1.4312001589 38.9449374063
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.222660893738862
@@ 1 2 -197.750616541937660
@@ 1 3 -197.671644666889222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9358 %
Double Excitation Contribution (+/-): 0.1412 % / 1.9230 %
||T1||/||T2|| : 6.8881
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 | | 0.982031 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.099373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5758 %
Double Excitation Contribution (+/-): 0.1559 % / 1.2683 %
||T1||/||T2|| : 8.3197
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 | | 0.578831 |
| 3 3 | 1 1 | 13 | | 0.578831 |
| 6 6 | 1 1 | 21 | | 0.377801 |
| 7 7 | 1 1 | 23 | | 0.377801 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.047703 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.047703 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.039367 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040613 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040613 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.026851 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.026851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2915 %
Double Excitation Contribution (+/-): 0.2092 % / 1.4994 %
||T1||/||T2|| : 7.5848
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 | | 0.618657 |
| 3 3 | 1 1 | 13 | | -0.618657 |
| 6 6 | 1 1 | 21 | | 0.329516 |
| 7 7 | 1 1 | 23 | | -0.329516 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.027223 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.051873 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.027223 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.051873 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.052090 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.052090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026142
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= 1.431200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.880187 23.951102
2 1.352233 36.796119
3 1.431200 38.944931
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.671644888738854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9358 %
Double Excitation Contribution (+/-): 0.1412 % / 1.9230 %
||T1||/||T2|| : 6.8881
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 | | 0.982031 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.099372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5758 %
Double Excitation Contribution (+/-): 0.1559 % / 1.2683 %
||T1||/||T2|| : 8.3197
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 | | 0.578832 |
| 3 3 | 1 1 | 13 | | 0.578832 |
| 6 6 | 1 1 | 21 | | 0.377801 |
| 7 7 | 1 1 | 23 | | 0.377801 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.047703 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.047703 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.039367 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040613 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040613 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.026851 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.026851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2915 %
Double Excitation Contribution (+/-): 0.2092 % / 1.4994 %
||T1||/||T2|| : 7.5848
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 | | 0.618657 |
| 3 3 | 1 1 | 13 | | -0.618657 |
| 6 6 | 1 1 | 21 | | 0.329516 |
| 7 7 | 1 1 | 23 | | -0.329516 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.027223 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.051873 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.027223 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.051873 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.052090 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.052090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026142
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= 1.352233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.880348 23.955492
2 1.352374 36.799965
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= 1.352374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.880348 23.955490
2 1.352374 36.799963
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.750471046212169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9432 %
Double Excitation Contribution (+/-): 0.1410 % / 1.9158 %
||T1||/||T2|| : 6.9006
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 | | 0.982066 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.099123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197932
Printed all double excitations greater than 0.028683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5919 %
Double Excitation Contribution (+/-): 0.1541 % / 1.2540 %
||T1||/||T2|| : 8.3676
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 | | 0.578873 |
| 3 3 | 1 1 | 13 | | 0.578873 |
| 6 6 | 1 1 | 21 | | 0.377821 |
| 7 7 | 1 1 | 23 | | 0.377821 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.047431 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.047431 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.038887 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040385 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040385 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.026741 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.026741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023733
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.880348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881174 23.977964
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881174 23.977956
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.221671143956854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9808 %
Double Excitation Contribution (+/-): 0.1406 % / 1.8786 %
||T1||/||T2|| : 6.9660
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 | | 0.982243 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.097740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028420
*******************************************************************************
--------------------------
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= 1.279015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1343172362 3.6549579195
2 0.7083713602 19.2757652471
3 1.1537850709 31.3960888603
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.968527589659999
@@ 2 2 -198.394473465582962
@@ 2 3 -197.949059754921308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2515 %
Double Excitation Contribution : 11.7485 %
||T1||/||T2|| : 2.7408
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 | | 0.936091 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.312487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.187885
Printed all double excitations greater than 0.068552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7782 %
Double Excitation Contribution : 91.2218 %
||T1||/||T2|| : 0.3102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.078133 |
| 5 6 | 1 1 | 13 | | -0.282319 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.923270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.059256
Printed all double excitations greater than 0.191020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8479 %
Double Excitation Contribution : 99.1521 %
||T1||/||T2|| : 0.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.057567 |
| 5 6 | 1 1 | 13 | | -0.048445 |
| 5 6 | 2 1 | 14 | | -0.025894 |
| 5 6 | 3 1 | 15 | | -0.038582 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.828962 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.512959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.018417
Printed all double excitations greater than 0.199150
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.153785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134641 3.663759
2 0.712349 19.383990
3 1.156974 31.482871
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.156974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134633 3.663556
2 0.712251 19.381330
3 1.156895 31.480723
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.945949498226554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3664 %
Double Excitation Contribution : 11.6336 %
||T1||/||T2|| : 2.7560
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 | | 0.936704 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.310723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.188007
Printed all double excitations greater than 0.068216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7640 %
Double Excitation Contribution : 91.2360 %
||T1||/||T2|| : 0.3099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.078408 |
| 5 6 | 1 1 | 13 | | -0.281877 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.922958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.059208
Printed all double excitations greater than 0.191035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8551 %
Double Excitation Contribution : 99.1449 %
||T1||/||T2|| : 0.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.057989 |
| 5 6 | 1 1 | 13 | | -0.048742 |
| 5 6 | 2 1 | 14 | | -0.025483 |
| 5 6 | 3 1 | 15 | | -0.038712 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.827985 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.514153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.018494
Printed all double excitations greater than 0.199143
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= 0.712251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135691 3.692336
2 0.724312 19.709520
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= 0.724312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135663 3.691578
2 0.724022 19.701649
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= 0.724022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135664 3.691595
2 0.724029 19.701844
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.378815364639962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7083 %
Double Excitation Contribution : 11.2917 %
||T1||/||T2|| : 2.8029
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 | | 0.938527 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.305408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.188370
Printed all double excitations greater than 0.067206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7043 %
Double Excitation Contribution : 91.2957 %
||T1||/||T2|| : 0.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.079272 |
| 5 6 | 1 1 | 13 | | -0.280222 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.922182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.059006
Printed all double excitations greater than 0.191098
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136867 3.724337
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136865 3.724280
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.965980053421930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0590 %
Double Excitation Contribution : 10.9410 %
||T1||/||T2|| : 2.8531
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 | | 0.940393 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.299865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.188742
Printed all double excitations greater than 0.066154
*******************************************************************************
--------------------------
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= 1.215233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0955225970 2.5993020890
2 0.6433063864 17.5052572457
3 1.0811166952 29.4186817693
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.007322228783408
@@ 2 2 -198.459538439408163
@@ 2 3 -198.021728130615202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6875 %
Double Excitation Contribution (+/-): 0.1377 % / 2.1749 %
||T1||/||T2|| : 6.4995
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 | | 0.983612 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.126550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8368 %
Double Excitation Contribution (+/-): 1.4315 % / 80.7317 %
||T1||/||T2|| : 0.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.148943 |
| 5 6 | 1 1 | 13 | | 0.388606 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.877084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.084467
Printed all double excitations greater than 0.181288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2956 %
Double Excitation Contribution (+/-): 0.4994 % / 97.2051 %
||T1||/||T2|| : 0.1533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.071234 |
| 5 6 | 1 1 | 13 | | 0.085507 |
| 5 6 | 2 1 | 14 | | 0.049205 |
| 5 6 | 3 1 | 15 | | 0.076031 |
| 5 6 | 5 1 | 17 | | -0.036904 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.920891 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.308140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.030302
Printed all double excitations greater than 0.197691
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.081117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095763 2.605855
2 0.647613 17.622442
3 1.085088 29.526736
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.085088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095757 2.605689
2 0.647489 17.619074
3 1.084972 29.523599
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.084972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095757 2.605691
2 0.647493 17.619168
3 1.084976 29.523688
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.017869238272766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7102 %
Double Excitation Contribution (+/-): 0.1376 % / 2.1522 %
||T1||/||T2|| : 6.5324
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 | | 0.983730 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.125732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8684 %
Double Excitation Contribution (+/-): 1.4377 % / 80.6939 %
||T1||/||T2|| : 0.4664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.149679 |
| 5 6 | 1 1 | 13 | | 0.388463 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.876471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.084542
Printed all double excitations greater than 0.181253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3132 %
Double Excitation Contribution (+/-): 0.5040 % / 97.1828 %
||T1||/||T2|| : 0.1539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.072402 |
| 5 6 | 1 1 | 13 | | 0.085990 |
| 5 6 | 2 1 | 14 | | 0.047997 |
| 5 6 | 3 1 | 15 | | 0.076294 |
| 5 6 | 5 1 | 17 | | -0.036962 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.919248 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.312061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.030419
Printed all double excitations greater than 0.197673
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= 0.647493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096488 2.625569
2 0.659520 17.946445
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= 0.659520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096472 2.625131
2 0.659224 17.938401
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= 0.659224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096472 2.625137
2 0.659231 17.938592
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.443613666834125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7724 %
Double Excitation Contribution (+/-): 0.1373 % / 2.0903 %
||T1||/||T2|| : 6.6250
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 | | 0.984052 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029861 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.123468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9115 %
Double Excitation Contribution (+/-): 1.4543 % / 80.6342 %
||T1||/||T2|| : 0.4671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.151776 |
| 5 6 | 1 1 | 13 | | 0.387454 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.875069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.084644
Printed all double excitations greater than 0.181205
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097296 2.647555
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097296 2.647554
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.005549005608259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8344 %
Double Excitation Contribution (+/-): 0.1371 % / 2.0285 %
||T1||/||T2|| : 6.7214
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 | | 0.984375 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029683 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.121166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029432
*******************************************************************************
--------------------------
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= 1.279015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1343172362 3.6549579195
2 0.7083713602 19.2757652471
3 1.1537850709 31.3960888603
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.968527589659999
@@ 3 2 -198.394473465582962
@@ 3 3 -197.949059754921308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2515 %
Double Excitation Contribution : 11.7485 %
||T1||/||T2|| : 2.7408
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 | | 0.936091 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.312487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.187885
Printed all double excitations greater than 0.068552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7782 %
Double Excitation Contribution : 91.2218 %
||T1||/||T2|| : 0.3102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.078133 |
| 5 7 | 1 1 | 14 | | -0.282319 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.923270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.059256
Printed all double excitations greater than 0.191020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8479 %
Double Excitation Contribution : 99.1521 %
||T1||/||T2|| : 0.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.057567 |
| 5 7 | 1 1 | 14 | | -0.048445 |
| 5 7 | 2 1 | 15 | | -0.025894 |
| 5 7 | 3 1 | 16 | | -0.038582 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.828962 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.512959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.018417
Printed all double excitations greater than 0.199150
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.153785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134641 3.663759
2 0.712349 19.383990
3 1.156974 31.482871
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.156974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134633 3.663556
2 0.712251 19.381330
3 1.156895 31.480723
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.945949498226554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3664 %
Double Excitation Contribution : 11.6336 %
||T1||/||T2|| : 2.7560
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 | | 0.936704 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.310723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.188007
Printed all double excitations greater than 0.068216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7640 %
Double Excitation Contribution : 91.2360 %
||T1||/||T2|| : 0.3099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.078408 |
| 5 7 | 1 1 | 14 | | -0.281877 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.922958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.059208
Printed all double excitations greater than 0.191035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8551 %
Double Excitation Contribution : 99.1449 %
||T1||/||T2|| : 0.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.057989 |
| 5 7 | 1 1 | 14 | | -0.048742 |
| 5 7 | 2 1 | 15 | | -0.025483 |
| 5 7 | 3 1 | 16 | | -0.038712 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.827985 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.514153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.018494
Printed all double excitations greater than 0.199143
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= 0.712251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135691 3.692336
2 0.724312 19.709520
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= 0.724312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135663 3.691578
2 0.724022 19.701649
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= 0.724022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135664 3.691595
2 0.724029 19.701844
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.378815364639962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7083 %
Double Excitation Contribution : 11.2917 %
||T1||/||T2|| : 2.8029
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 | | 0.938527 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.305408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.188370
Printed all double excitations greater than 0.067206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7043 %
Double Excitation Contribution : 91.2957 %
||T1||/||T2|| : 0.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.079272 |
| 5 7 | 1 1 | 14 | | -0.280222 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.922182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.059006
Printed all double excitations greater than 0.191098
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136867 3.724337
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136865 3.724280
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.965980053421930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0590 %
Double Excitation Contribution : 10.9410 %
||T1||/||T2|| : 2.8531
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 | | 0.940393 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.299865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.188742
Printed all double excitations greater than 0.066154
*******************************************************************************
--------------------------
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= 1.215233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0955225970 2.5993020890
2 0.6433063864 17.5052572457
3 1.0811166952 29.4186817693
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.007322228783408
@@ 3 2 -198.459538439408163
@@ 3 3 -198.021728130615202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6875 %
Double Excitation Contribution (+/-): 0.1377 % / 2.1749 %
||T1||/||T2|| : 6.4995
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 | | 0.983612 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.126550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8368 %
Double Excitation Contribution (+/-): 1.4315 % / 80.7317 %
||T1||/||T2|| : 0.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.148943 |
| 5 7 | 1 1 | 14 | | 0.388606 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.877084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.084467
Printed all double excitations greater than 0.181288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2956 %
Double Excitation Contribution (+/-): 0.4994 % / 97.2051 %
||T1||/||T2|| : 0.1533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.071234 |
| 5 7 | 1 1 | 14 | | 0.085507 |
| 5 7 | 2 1 | 15 | | 0.049205 |
| 5 7 | 3 1 | 16 | | 0.076031 |
| 5 7 | 5 1 | 18 | | -0.036904 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.920891 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.308140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.030302
Printed all double excitations greater than 0.197691
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.081117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095763 2.605855
2 0.647613 17.622442
3 1.085088 29.526736
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.085088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095757 2.605689
2 0.647489 17.619074
3 1.084972 29.523599
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.084972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095757 2.605691
2 0.647493 17.619168
3 1.084976 29.523688
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.017869238272766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7102 %
Double Excitation Contribution (+/-): 0.1376 % / 2.1522 %
||T1||/||T2|| : 6.5324
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 | | 0.983730 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.125732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8684 %
Double Excitation Contribution (+/-): 1.4377 % / 80.6939 %
||T1||/||T2|| : 0.4664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.149679 |
| 5 7 | 1 1 | 14 | | 0.388463 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.876471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.084542
Printed all double excitations greater than 0.181253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3132 %
Double Excitation Contribution (+/-): 0.5040 % / 97.1828 %
||T1||/||T2|| : 0.1539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.072402 |
| 5 7 | 1 1 | 14 | | 0.085990 |
| 5 7 | 2 1 | 15 | | 0.047997 |
| 5 7 | 3 1 | 16 | | 0.076294 |
| 5 7 | 5 1 | 18 | | -0.036962 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.919248 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.312061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.030419
Printed all double excitations greater than 0.197673
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= 0.647493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096488 2.625569
2 0.659520 17.946445
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= 0.659520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096472 2.625131
2 0.659224 17.938401
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= 0.659224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096472 2.625137
2 0.659231 17.938592
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.443613666834125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7724 %
Double Excitation Contribution (+/-): 0.1373 % / 2.0903 %
||T1||/||T2|| : 6.6250
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 | | 0.984052 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.123468 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9115 %
Double Excitation Contribution (+/-): 1.4543 % / 80.6342 %
||T1||/||T2|| : 0.4671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.151776 |
| 5 7 | 1 1 | 14 | | 0.387454 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.875069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.084644
Printed all double excitations greater than 0.181205
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097296 2.647555
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097296 2.647554
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.005549005608259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8344 %
Double Excitation Contribution (+/-): 0.1371 % / 2.0285 %
||T1||/||T2|| : 6.7214
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 | | 0.984375 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.121166 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197823
Printed all double excitations greater than 0.029432
*******************************************************************************
--------------------------
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= 1.493834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2570343374 6.9942601111
2 0.6655646834 18.1109363160
3 1.4874900254 40.4766625903
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.845810488395870
@@ 4 2 -198.437280142453517
@@ 4 3 -197.615354800406379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9943 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 3 | 1 1 | 5 | | -0.004474 |
| 3 2 | 1 1 | 3 | | -0.004474 |
| 6 7 | 1 1 | 10 | | 0.008517 |
| 6 7 | 2 1 | 11 | | 0.004209 |
| 7 6 | 1 1 | 8 | | 0.008517 |
| 7 6 | 2 1 | 9 | | 0.004209 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.886869 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.448379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.003011
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0463 %
Double Excitation Contribution : 99.9537 %
||T1||/||T2|| : 0.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.012487 |
| 2 3 | 2 1 | 6 | | 0.005007 |
| 3 2 | 1 1 | 3 | | 0.012487 |
| 3 2 | 2 1 | 4 | | 0.005007 |
| 6 7 | 1 1 | 10 | | 0.006658 |
| 7 6 | 1 1 | 8 | | 0.006658 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.443767 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.882837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.004305
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8470 %
Double Excitation Contribution : 6.1530 %
||T1||/||T2|| : 3.9054
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 | | -0.644560 |
| 3 2 | 1 1 | 3 | | 0.644560 |
| 6 7 | 1 1 | 10 | | -0.231886 |
| 7 6 | 1 1 | 8 | | 0.231886 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.065967 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.065967 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.136059 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.136059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.193749
Printed all double excitations greater than 0.049611
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= 1.487490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257245 7.000005
2 0.666113 18.125868
3 1.487500 40.476943
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.615344505253574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0000 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 3 | 1 1 | 5 | | -0.004477 |
| 3 2 | 1 1 | 3 | | -0.004477 |
| 6 7 | 1 1 | 10 | | 0.008520 |
| 6 7 | 2 1 | 11 | | 0.004207 |
| 7 6 | 1 1 | 8 | | 0.008520 |
| 7 6 | 2 1 | 9 | | 0.004207 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.886730 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.448653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.003012
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0465 %
Double Excitation Contribution : 99.9535 %
||T1||/||T2|| : 0.0216
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 | | 0.012506 |
| 2 3 | 2 1 | 6 | | 0.005007 |
| 3 2 | 1 1 | 3 | | 0.012506 |
| 3 2 | 2 1 | 4 | | 0.005007 |
| 6 7 | 1 1 | 10 | | 0.006669 |
| 7 6 | 1 1 | 8 | | 0.006669 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.444021 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.882680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.004311
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8499 %
Double Excitation Contribution : 6.1501 %
||T1||/||T2|| : 3.9064
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 | | -0.644581 |
| 3 2 | 1 1 | 3 | | 0.644581 |
| 6 7 | 1 1 | 10 | | -0.231860 |
| 7 6 | 1 1 | 8 | | 0.231860 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.065966 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.065966 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.136017 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.136017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049599
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= 0.666113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279232 7.598291
2 0.719648 19.582610
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= 0.719648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278052 7.566182
2 0.716954 19.509322
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= 0.716954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278112 7.567818
2 0.717092 19.513079
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= 0.717092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278109 7.567734
2 0.717085 19.512887
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.385759403171988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004738 |
| 3 2 | 1 1 | 3 | | -0.004738 |
| 6 7 | 1 1 | 10 | | 0.008787 |
| 6 7 | 2 1 | 11 | | 0.004157 |
| 7 6 | 1 1 | 8 | | 0.008787 |
| 7 6 | 2 1 | 9 | | 0.004157 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.874977 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.470961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.003103
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0613 %
Double Excitation Contribution : 99.9387 %
||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 | | 0.014353 |
| 2 3 | 2 1 | 6 | | 0.005076 |
| 3 2 | 1 1 | 3 | | 0.014353 |
| 3 2 | 2 1 | 4 | | 0.005076 |
| 6 7 | 1 1 | 10 | | 0.008229 |
| 7 6 | 1 1 | 8 | | 0.008229 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.464070 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.869065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.004952
Printed all double excitations greater than 0.199939
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287034 7.810580
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286868 7.806071
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286871 7.806155
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 -198.815973890346868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0246 %
Double Excitation Contribution : 99.9754 %
||T1||/||T2|| : 0.0157
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 | | -0.004839 |
| 3 2 | 1 1 | 3 | | -0.004839 |
| 6 7 | 1 1 | 10 | | 0.008893 |
| 6 7 | 2 1 | 11 | | 0.004141 |
| 7 6 | 1 1 | 8 | | 0.008893 |
| 7 6 | 2 1 | 9 | | 0.004141 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.871050 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.478119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.003139
Printed all double excitations greater than 0.199975
*******************************************************************************
--------------------------
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= 1.438098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2412132464 6.5637463252
2 0.5875436932 15.9878771757
3 1.4312001589 38.9449374063
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.861631579400751
@@ 4 2 -198.515301132634931
@@ 4 3 -197.671644666890927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0879 %
Double Excitation Contribution (+/-): 0.0432 % / 99.8688 %
||T1||/||T2|| : 0.0297
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 | | 0.007188 |
| 3 2 | 1 1 | 3 | | -0.007188 |
| 6 7 | 1 1 | 10 | | -0.017416 |
| 6 7 | 2 1 | 11 | | -0.008778 |
| 7 6 | 1 1 | 8 | | 0.017416 |
| 7 6 | 2 1 | 9 | | 0.008778 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.922836 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.366398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.005931
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1614 %
Double Excitation Contribution (+/-): 0.0638 % / 99.7748 %
||T1||/||T2|| : 0.0402
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 | | -0.024148 |
| 2 3 | 2 1 | 6 | | -0.010040 |
| 3 2 | 1 1 | 3 | | 0.024148 |
| 3 2 | 2 1 | 4 | | 0.010040 |
| 6 7 | 1 1 | 10 | | -0.010307 |
| 7 6 | 1 1 | 8 | | 0.010307 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.361266 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.919383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.008035
Printed all double excitations greater than 0.199839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2915 %
Double Excitation Contribution (+/-): 0.2092 % / 1.4994 %
||T1||/||T2|| : 7.5848
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 | | 0.618657 |
| 3 2 | 1 1 | 3 | | 0.618657 |
| 6 7 | 1 1 | 10 | | 0.329516 |
| 7 6 | 1 1 | 8 | | 0.329516 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.027223 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.051873 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.027223 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.051873 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.052090 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.052090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026142
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= 1.431200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241475 6.570865
2 0.588110 16.003289
3 1.431200 38.944931
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.671644888740587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0880 %
Double Excitation Contribution (+/-): 0.0432 % / 99.8688 %
||T1||/||T2|| : 0.0297
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 | | 0.007194 |
| 3 2 | 1 1 | 3 | | -0.007194 |
| 6 7 | 1 1 | 10 | | -0.017424 |
| 6 7 | 2 1 | 11 | | -0.008777 |
| 7 6 | 1 1 | 8 | | 0.017424 |
| 7 6 | 2 1 | 9 | | 0.008777 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.922645 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.366873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.005933
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1619 %
Double Excitation Contribution (+/-): 0.0638 % / 99.7742 %
||T1||/||T2|| : 0.0403
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 | | -0.024187 |
| 2 3 | 2 1 | 6 | | -0.010041 |
| 3 2 | 1 1 | 3 | | 0.024187 |
| 3 2 | 2 1 | 4 | | 0.010041 |
| 6 7 | 1 1 | 10 | | -0.010343 |
| 7 6 | 1 1 | 8 | | 0.010343 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.361718 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.919171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.008048
Printed all double excitations greater than 0.199838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2915 %
Double Excitation Contribution (+/-): 0.2092 % / 1.4994 %
||T1||/||T2|| : 7.5848
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 | | 0.618657 |
| 3 2 | 1 1 | 3 | | 0.618657 |
| 6 7 | 1 1 | 10 | | 0.329516 |
| 7 6 | 1 1 | 8 | | 0.329516 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.027223 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.051873 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.027223 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.051873 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.052090 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.052090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026142
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= 0.588110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266356 7.247922
2 0.640615 17.432018
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= 0.640615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265114 7.214124
2 0.638081 17.363057
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= 0.638081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265175 7.215775
2 0.638205 17.366434
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= 0.638205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265172 7.215695
2 0.638199 17.366268
Converged root to diff. 0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.464646184079214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0941 %
Double Excitation Contribution (+/-): 0.0424 % / 99.8635 %
||T1||/||T2|| : 0.0307
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 | | 0.007760 |
| 3 2 | 1 1 | 3 | | -0.007760 |
| 6 7 | 1 1 | 10 | | -0.018054 |
| 6 7 | 2 1 | 11 | | -0.008647 |
| 7 6 | 1 1 | 8 | | 0.018054 |
| 7 6 | 2 1 | 9 | | 0.008647 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.907123 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.403313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.006135
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2129 %
Double Excitation Contribution (+/-): 0.0643 % / 99.7228 %
||T1||/||T2|| : 0.0462
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 | | -0.027539 |
| 2 3 | 2 1 | 6 | | -0.010154 |
| 3 2 | 1 1 | 3 | | 0.027539 |
| 3 2 | 2 1 | 4 | | 0.010154 |
| 6 7 | 1 1 | 10 | | -0.013509 |
| 7 6 | 1 1 | 8 | | 0.013509 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.395841 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.901689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.009228
Printed all double excitations greater than 0.199787
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273379 7.439009
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273212 7.434467
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273215 7.434560
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.829629771858635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0961 %
Double Excitation Contribution (+/-): 0.0422 % / 99.8618 %
||T1||/||T2|| : 0.0310
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 | | 0.007933 |
| 3 2 | 1 1 | 3 | | -0.007933 |
| 6 7 | 1 1 | 10 | | -0.018251 |
| 6 7 | 2 1 | 11 | | -0.008611 |
| 7 6 | 1 1 | 8 | | 0.018251 |
| 7 6 | 2 1 | 9 | | 0.008611 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.902659 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.413100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.006199
Printed all double excitations greater than 0.199904
*******************************************************************************
--------------------------
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= 0.907590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5406721715 14.7124381902
2 0.6675899465 18.1660465289
3 0.7307213064 19.8839382195
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.562172654334404
@@ 5 2 -198.435254879333456
@@ 5 3 -198.372123519407808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4690 %
Double Excitation Contribution : 7.5310 %
||T1||/||T2|| : 3.5041
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 | | 0.937390 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.068258 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.138142 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.131976 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.131976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192322
Printed all double excitations greater than 0.054885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0575 %
Double Excitation Contribution : 99.9425 %
||T1||/||T2|| : 0.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.012788 |
| 3 7 | 1 1 | 24 | | -0.012788 |
| 6 2 | 1 1 | 13 | | 0.009554 |
| 7 3 | 1 1 | 15 | | -0.009554 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696504 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.004797
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1542 %
Double Excitation Contribution : 94.8458 %
||T1||/||T2|| : 0.2331
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 | | -0.165428 |
| 5 1 | 1 2 | 7 | | -0.153302 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.665599 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.665599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.045406
Printed all double excitations greater than 0.194778
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= 0.730721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542610 14.765164
2 0.677783 18.443423
3 0.739578 20.124935
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= 0.739578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542520 14.762716
2 0.677299 18.430243
3 0.739157 20.113483
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= 0.739157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542524 14.762830
2 0.677322 18.430874
3 0.739177 20.114031
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 -198.363667758942768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6388 %
Double Excitation Contribution : 7.3612 %
||T1||/||T2|| : 3.5475
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 | | 0.937948 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.068905 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.138915 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.128058 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.128058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192498
Printed all double excitations greater than 0.054263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0606 %
Double Excitation Contribution : 99.9394 %
||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 6 | 1 1 | 22 | | 0.013198 |
| 3 7 | 1 1 | 24 | | -0.013198 |
| 6 2 | 1 1 | 13 | | 0.009779 |
| 7 3 | 1 1 | 15 | | -0.009779 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696112 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.004922
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0141 %
Double Excitation Contribution : 94.9859 %
||T1||/||T2|| : 0.2298
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 | | -0.168019 |
| 5 1 | 1 2 | 7 | | -0.145789 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.665823 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.665823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.044784
Printed all double excitations greater than 0.194921
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= 0.677322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543151 14.779881
2 0.680651 18.521462
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= 0.680651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543119 14.779016
2 0.680475 18.516670
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= 0.680475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543121 14.779062
2 0.680484 18.516925
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.422360334114444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6928 %
Double Excitation Contribution : 7.3072 %
||T1||/||T2|| : 3.5616
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 | | 0.938117 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.069116 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.139154 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.126783 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.126783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192554
Printed all double excitations greater than 0.054064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0615 %
Double Excitation Contribution : 99.9385 %
||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 6 | 1 1 | 22 | | 0.013329 |
| 3 7 | 1 1 | 24 | | -0.013329 |
| 6 2 | 1 1 | 13 | | 0.009847 |
| 7 3 | 1 1 | 15 | | -0.009847 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695984 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.004962
Printed all double excitations greater than 0.199938
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544422 14.814485
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544411 14.814176
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.558433871306562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7988 %
Double Excitation Contribution : 7.2012 %
||T1||/||T2|| : 3.5898
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 | | 0.938443 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.069548 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.139632 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.124240 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.124240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192664
Printed all double excitations greater than 0.053670
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.064238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2022030381 5.5022245579
2 0.3089053922 8.4057433115
3 1.0569504565 28.7610849619
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.900641787742302
@@ 5 2 -198.793939433638144
@@ 5 3 -198.045894369362230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5254 %
Double Excitation Contribution (+/-): 0.0909 % / 0.3837 %
||T1||/||T2|| : 14.4806
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 | | 0.992064 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.014696 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7548 %
Double Excitation Contribution (+/-): 0.0418 % / 99.2034 %
||T1||/||T2|| : 0.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.079298 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700387 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.017376
Printed all double excitations greater than 0.199244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5236 %
Double Excitation Contribution (+/-): 0.1095 % / 4.3670 %
||T1||/||T2|| : 4.6194
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 | | -0.965343 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.184965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042315
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.056950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202213 5.502485
2 0.309064 8.410064
3 1.056952 28.761129
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.045892752767458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5255 %
Double Excitation Contribution (+/-): 0.0909 % / 0.3836 %
||T1||/||T2|| : 14.4825
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 | | 0.992065 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.014675 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7531 %
Double Excitation Contribution (+/-): 0.0418 % / 99.2051 %
||T1||/||T2|| : 0.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.079190 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700393 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.017356
Printed all double excitations greater than 0.199245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5236 %
Double Excitation Contribution (+/-): 0.1095 % / 4.3670 %
||T1||/||T2|| : 4.6194
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 | | -0.965343 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.184965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042315
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= 0.309064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203132 5.527508
2 0.323211 8.795024
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= 0.323211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203119 5.527145
2 0.322978 8.788685
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= 0.322978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203119 5.527151
2 0.322982 8.788790
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.779862725199280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5368 %
Double Excitation Contribution (+/-): 0.0906 % / 0.3726 %
||T1||/||T2|| : 14.6590
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 | | 0.992109 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6347 %
Double Excitation Contribution (+/-): 0.0412 % / 99.3242 %
||T1||/||T2|| : 0.0799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.016398 |
| 3 7 | 1 1 | 24 | | 0.016398 |
| 5 1 | 1 2 | 7 | | 0.070883 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700827 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.015933
Printed all double excitations greater than 0.199364
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203242 5.530494
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203242 5.530491
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.899603010504450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5372 %
Double Excitation Contribution (+/-): 0.0906 % / 0.3722 %
||T1||/||T2|| : 14.6656
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 | | 0.992111 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013606
*******************************************************************************
--------------------------
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= 1.268111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119049636 5.7662273813
2 0.6301252554 17.1465804255
3 1.1512535217 31.3272019009
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.890939862201265
@@ 6 2 -198.472719570417496
@@ 6 3 -197.951591304173036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6940 %
Double Excitation Contribution : 24.3060 %
||T1||/||T2|| : 1.7647
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 | | 0.867144 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.470497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.174005
Printed all double excitations greater than 0.098602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3971 %
Double Excitation Contribution : 79.6029 %
||T1||/||T2|| : 0.5062
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 | | -0.441039 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.866485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.090326
Printed all double excitations greater than 0.178441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9591 %
Double Excitation Contribution : 99.0409 %
||T1||/||T2|| : 0.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.075746 |
| 5 2 | 1 1 | 5 | | -0.045512 |
| 5 2 | 3 1 | 7 | | -0.028519 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.669310 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.721919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.019587
Printed all double excitations greater than 0.199039
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.151254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212499 5.782396
2 0.633619 17.241639
3 1.153941 31.400340
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.153941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212486 5.782043
2 0.633540 17.239503
3 1.153882 31.398722
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.948962976038473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0176 %
Double Excitation Contribution : 23.9824 %
||T1||/||T2|| : 1.7804
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 | | 0.869006 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.467093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.174376
Printed all double excitations greater than 0.097944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2674 %
Double Excitation Contribution : 79.7326 %
||T1||/||T2|| : 0.5042
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 | | -0.439461 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.866961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.090039
Printed all double excitations greater than 0.178586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9687 %
Double Excitation Contribution : 99.0313 %
||T1||/||T2|| : 0.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.076201 |
| 5 2 | 1 1 | 5 | | -0.045769 |
| 5 2 | 3 1 | 7 | | -0.028593 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.669747 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.721390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.019684
Printed all double excitations greater than 0.199029
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= 0.633540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214821 5.845586
2 0.646633 17.595779
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= 0.646633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214767 5.844103
2 0.646346 17.587967
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= 0.646346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214768 5.844134
2 0.646352 17.588143
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.456492443637302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1833 %
Double Excitation Contribution : 22.8167 %
||T1||/||T2|| : 1.8392
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 | | 0.875675 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.454618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.175708
Printed all double excitations greater than 0.095534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7583 %
Double Excitation Contribution : 80.2417 %
||T1||/||T2|| : 0.4962
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 | | -0.433240 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.868948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.088901
Printed all double excitations greater than 0.179155
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216394 5.888376
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216388 5.888226
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.886456495290645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9287 %
Double Excitation Contribution : 22.0713 %
||T1||/||T2|| : 1.8790
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 | | 0.879911 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.446463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.176554
Printed all double excitations greater than 0.093960
*******************************************************************************
--------------------------
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= 1.290644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1986389718 5.4052413805
2 0.5390076553 14.6671444016
3 1.1690333914 31.8110167674
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.904205854039276
@@ 6 2 -198.563837170491098
@@ 6 3 -197.933811434440628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8375 %
Double Excitation Contribution (+/-): 0.1038 % / 5.0587 %
||T1||/||T2|| : 4.2861
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 | | 0.969606 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.212759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194769
Printed all double excitations greater than 0.045442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7754 %
Double Excitation Contribution (+/-): 1.0093 % / 60.2154 %
||T1||/||T2|| : 0.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.148929 |
| 5 2 | 1 1 | 5 | | -0.599757 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.756194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.124540
Printed all double excitations greater than 0.156492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1866 %
Double Excitation Contribution (+/-): 0.6069 % / 96.2066 %
||T1||/||T2|| : 0.1814
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 | | -0.042542 |
| 1 6 | 2 1 | 15 | | 0.141595 |
| 5 2 | 1 1 | 5 | | -0.046710 |
| 5 2 | 2 1 | 6 | | -0.043537 |
| 5 2 | 3 1 | 7 | | -0.060180 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.602486 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.759713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.035702
Printed all double excitations greater than 0.196788
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.169033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199054 5.416529
2 0.543099 14.778464
3 1.171943 31.890194
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.171943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199049 5.416385
2 0.543007 14.775962
3 1.171878 31.888428
Converged root to diff. 0.000065 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.930966626985082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9401 %
Double Excitation Contribution (+/-): 0.1039 % / 4.9559 %
||T1||/||T2|| : 4.3317
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 | | 0.970136 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.210368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194874
Printed all double excitations greater than 0.044988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5910 %
Double Excitation Contribution (+/-): 1.0153 % / 60.3936 %
||T1||/||T2|| : 0.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.149796 |
| 5 2 | 1 1 | 5 | | -0.597893 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.757083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.124243
Printed all double excitations greater than 0.156728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2262 %
Double Excitation Contribution (+/-): 0.6098 % / 96.1640 %
||T1||/||T2|| : 0.1826
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 | | -0.042621 |
| 1 6 | 2 1 | 15 | | 0.142978 |
| 5 2 | 1 1 | 5 | | -0.046963 |
| 5 2 | 2 1 | 6 | | -0.042983 |
| 5 2 | 3 1 | 7 | | -0.060226 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.604456 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.757777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.035923
Printed all double excitations greater than 0.196747
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= 0.543007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200934 5.467697
2 0.560220 15.244352
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= 0.560220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200889 5.466475
2 0.559819 15.233463
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= 0.559819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200890 5.466492
2 0.559829 15.233711
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 -198.543016233871100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3376 %
Double Excitation Contribution (+/-): 0.1048 % / 4.5575 %
||T1||/||T2|| : 4.5220
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 | | 0.972185 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.200837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7371 %
Double Excitation Contribution (+/-): 1.0393 % / 61.2237 %
||T1||/||T2|| : 0.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.153389 |
| 5 2 | 1 1 | 5 | | -0.589342 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.761391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.122861
Printed all double excitations greater than 0.157814
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201806 5.491425
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201807 5.491436
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.901038263198586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5039 %
Double Excitation Contribution (+/-): 0.1052 % / 4.3909 %
||T1||/||T2|| : 4.6089
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 | | 0.973042 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.196714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042408
*******************************************************************************
--------------------------
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= 1.268111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119049636 5.7662273813
2 0.6301252554 17.1465804255
3 1.1512535217 31.3272019009
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.890939862201265
@@ 7 2 -198.472719570417496
@@ 7 3 -197.951591304173036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6940 %
Double Excitation Contribution : 24.3060 %
||T1||/||T2|| : 1.7647
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 | | 0.867144 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.470497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.174005
Printed all double excitations greater than 0.098602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3971 %
Double Excitation Contribution : 79.6029 %
||T1||/||T2|| : 0.5062
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 | | -0.441039 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.866485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.090326
Printed all double excitations greater than 0.178441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9591 %
Double Excitation Contribution : 99.0409 %
||T1||/||T2|| : 0.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.075746 |
| 5 3 | 1 1 | 6 | | -0.045512 |
| 5 3 | 3 1 | 8 | | -0.028519 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.669310 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.721919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.019587
Printed all double excitations greater than 0.199039
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.151254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212499 5.782396
2 0.633619 17.241639
3 1.153941 31.400340
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.153941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212486 5.782043
2 0.633540 17.239503
3 1.153882 31.398722
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.948962976038473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0176 %
Double Excitation Contribution : 23.9824 %
||T1||/||T2|| : 1.7804
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 | | 0.869006 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.467093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.174376
Printed all double excitations greater than 0.097944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2674 %
Double Excitation Contribution : 79.7326 %
||T1||/||T2|| : 0.5042
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 | | -0.439461 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.866961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.090039
Printed all double excitations greater than 0.178586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9687 %
Double Excitation Contribution : 99.0313 %
||T1||/||T2|| : 0.0989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.076201 |
| 5 3 | 1 1 | 6 | | -0.045769 |
| 5 3 | 3 1 | 8 | | -0.028593 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.669747 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.721390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.019684
Printed all double excitations greater than 0.199029
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= 0.633540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214821 5.845586
2 0.646633 17.595779
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= 0.646633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214767 5.844103
2 0.646346 17.587967
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= 0.646346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214768 5.844134
2 0.646352 17.588143
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.456492443637302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1833 %
Double Excitation Contribution : 22.8167 %
||T1||/||T2|| : 1.8392
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 | | 0.875675 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.454618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.175708
Printed all double excitations greater than 0.095534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7583 %
Double Excitation Contribution : 80.2417 %
||T1||/||T2|| : 0.4962
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 | | -0.433240 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.868948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.088901
Printed all double excitations greater than 0.179155
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216394 5.888376
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216388 5.888226
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.886456495290645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9287 %
Double Excitation Contribution : 22.0713 %
||T1||/||T2|| : 1.8790
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 | | 0.879911 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.446463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.176554
Printed all double excitations greater than 0.093960
*******************************************************************************
--------------------------
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= 1.290644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1986389718 5.4052413805
2 0.5390076553 14.6671444016
3 1.1690333914 31.8110167674
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.904205854039276
@@ 7 2 -198.563837170491098
@@ 7 3 -197.933811434440628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8375 %
Double Excitation Contribution (+/-): 0.1038 % / 5.0587 %
||T1||/||T2|| : 4.2861
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 | | 0.969606 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.212759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194769
Printed all double excitations greater than 0.045442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7754 %
Double Excitation Contribution (+/-): 1.0093 % / 60.2154 %
||T1||/||T2|| : 0.7958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.148929 |
| 5 3 | 1 1 | 6 | | -0.599757 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.756194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.124540
Printed all double excitations greater than 0.156492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1866 %
Double Excitation Contribution (+/-): 0.6069 % / 96.2066 %
||T1||/||T2|| : 0.1814
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 | | -0.042542 |
| 1 7 | 2 1 | 16 | | 0.141595 |
| 5 3 | 1 1 | 6 | | -0.046710 |
| 5 3 | 2 1 | 7 | | -0.043537 |
| 5 3 | 3 1 | 8 | | -0.060180 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.602486 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.759713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.035702
Printed all double excitations greater than 0.196788
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.169033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199054 5.416529
2 0.543099 14.778464
3 1.171943 31.890194
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.171943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199049 5.416385
2 0.543007 14.775962
3 1.171878 31.888428
Converged root to diff. 0.000065 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.930966626985082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9401 %
Double Excitation Contribution (+/-): 0.1039 % / 4.9559 %
||T1||/||T2|| : 4.3317
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 | | 0.970136 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.210368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194874
Printed all double excitations greater than 0.044988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5910 %
Double Excitation Contribution (+/-): 1.0153 % / 60.3936 %
||T1||/||T2|| : 0.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.149796 |
| 5 3 | 1 1 | 6 | | -0.597893 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.757083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.124243
Printed all double excitations greater than 0.156728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2262 %
Double Excitation Contribution (+/-): 0.6098 % / 96.1640 %
||T1||/||T2|| : 0.1826
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 | | -0.042621 |
| 1 7 | 2 1 | 16 | | 0.142978 |
| 5 3 | 1 1 | 6 | | -0.046963 |
| 5 3 | 2 1 | 7 | | -0.042983 |
| 5 3 | 3 1 | 8 | | -0.060226 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.604456 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.757777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.035923
Printed all double excitations greater than 0.196747
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= 0.543007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200934 5.467697
2 0.560220 15.244352
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= 0.560220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200889 5.466475
2 0.559819 15.233463
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= 0.559819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200890 5.466492
2 0.559829 15.233711
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 -198.543016233871100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3376 %
Double Excitation Contribution (+/-): 0.1048 % / 4.5575 %
||T1||/||T2|| : 4.5220
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 | | 0.972185 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.200837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7371 %
Double Excitation Contribution (+/-): 1.0393 % / 61.2237 %
||T1||/||T2|| : 0.7785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.153389 |
| 5 3 | 1 1 | 6 | | -0.589342 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.761391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.122861
Printed all double excitations greater than 0.157814
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201806 5.491425
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201807 5.491436
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.901038263198586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5039 %
Double Excitation Contribution (+/-): 0.1052 % / 4.3909 %
||T1||/||T2|| : 4.6089
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 | | 0.973042 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.196714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042408
*******************************************************************************
--------------------------
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= 1.395822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2957989043 8.0490976344
2 0.6322512857 17.2044326535
3 1.3924447720 37.8903496816
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.807045921510252
@@ 8 2 -198.470593540093063
@@ 8 3 -197.710400053848872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0244 %
Double Excitation Contribution : 99.9756 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.007940 |
| 2 7 | 2 1 | 11 | | 0.003199 |
| 3 6 | 1 1 | 8 | | -0.007940 |
| 3 6 | 2 1 | 9 | | -0.003199 |
| 6 3 | 1 1 | 5 | | -0.006219 |
| 6 3 | 2 1 | 6 | | -0.003194 |
| 7 2 | 1 1 | 3 | | 0.006219 |
| 7 2 | 2 1 | 4 | | 0.003194 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703163 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.003126
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0474 %
Double Excitation Contribution : 99.9526 %
||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 | | 0.011311 |
| 3 6 | 1 1 | 8 | | 0.011311 |
| 6 3 | 1 1 | 5 | | 0.008791 |
| 7 2 | 1 1 | 3 | | 0.008791 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.697865 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.697865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.004356
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9450 %
Double Excitation Contribution : 5.0550 %
||T1||/||T2|| : 4.3339
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 | | -0.679792 |
| 3 6 | 1 1 | 8 | | 0.679792 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054507 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.112140 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.112140 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044967
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= 1.392445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295885 8.051452
2 0.632542 17.212350
3 1.392439 37.890203
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.710405450310645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0244 %
Double Excitation Contribution : 99.9756 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.007942 |
| 2 7 | 2 1 | 11 | | 0.003199 |
| 3 6 | 1 1 | 8 | | -0.007942 |
| 3 6 | 2 1 | 9 | | -0.003199 |
| 6 3 | 1 1 | 5 | | -0.006219 |
| 6 3 | 2 1 | 6 | | -0.003194 |
| 7 2 | 1 1 | 3 | | 0.006219 |
| 7 2 | 2 1 | 4 | | 0.003194 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703163 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.003127
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0475 %
Double Excitation Contribution : 99.9525 %
||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 | | 0.011312 |
| 3 6 | 1 1 | 8 | | 0.011312 |
| 6 3 | 1 1 | 5 | | 0.008797 |
| 7 2 | 1 1 | 3 | | 0.008797 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.697855 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.697855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.004357
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9450 %
Double Excitation Contribution : 5.0550 %
||T1||/||T2|| : 4.3339
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 | | -0.679792 |
| 3 6 | 1 1 | 8 | | 0.679791 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054507 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.112140 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.112140 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044967
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= 0.632542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312485 8.503156
2 0.682988 18.585043
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= 0.682988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311533 8.477242
2 0.680351 18.513303
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= 0.680351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311583 8.478609
2 0.680492 18.517122
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= 0.680492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311580 8.478536
2 0.680484 18.516919
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.422360554535317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0258 %
Double Excitation Contribution : 99.9742 %
||T1||/||T2|| : 0.0161
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 | | 0.008270 |
| 3 6 | 1 1 | 8 | | -0.008270 |
| 6 3 | 1 1 | 5 | | -0.006348 |
| 7 2 | 1 1 | 3 | | 0.006348 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703174 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.003215
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0615 %
Double Excitation Contribution : 99.9385 %
||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 7 | 1 1 | 10 | | 0.013331 |
| 3 6 | 1 1 | 8 | | 0.013331 |
| 6 3 | 1 1 | 5 | | 0.009845 |
| 7 2 | 1 1 | 3 | | 0.009845 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.695990 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.695990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.004962
Printed all double excitations greater than 0.199938
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318148 8.657244
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318038 8.654262
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318040 8.654311
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 -198.784804725548724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0264 %
Double Excitation Contribution : 99.9736 %
||T1||/||T2|| : 0.0162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.008381 |
| 3 6 | 1 1 | 8 | | -0.008381 |
| 6 3 | 1 1 | 5 | | -0.006403 |
| 7 2 | 1 1 | 3 | | 0.006403 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703178 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.003247
Printed all double excitations greater than 0.199974
*******************************************************************************
--------------------------
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= 1.352857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2998532523 8.1594220550
2 0.5394184094 14.6783215871
3 1.3490881893 36.7105570529
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.802991573529084
@@ 8 2 -198.563426416468644
@@ 8 3 -197.753756636503056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0981 %
Double Excitation Contribution (+/-): 0.0419 % / 99.8600 %
||T1||/||T2|| : 0.0313
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 | | 0.015892 |
| 2 7 | 2 1 | 11 | | 0.006517 |
| 3 6 | 1 1 | 8 | | 0.015892 |
| 3 6 | 2 1 | 9 | | 0.006517 |
| 6 3 | 1 1 | 5 | | -0.012408 |
| 6 3 | 2 1 | 6 | | -0.006425 |
| 7 2 | 1 1 | 3 | | -0.012408 |
| 7 2 | 2 1 | 4 | | -0.006425 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702761 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.006263
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1572 %
Double Excitation Contribution (+/-): 0.0660 % / 99.7768 %
||T1||/||T2|| : 0.0397
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 | | 0.020136 |
| 2 7 | 2 1 | 11 | | 0.008287 |
| 3 6 | 1 1 | 8 | | -0.020136 |
| 3 6 | 2 1 | 9 | | -0.008287 |
| 6 3 | 1 1 | 5 | | 0.016138 |
| 7 2 | 1 1 | 3 | | -0.016138 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697519 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.007930
Printed all double excitations greater than 0.199843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4372 %
Double Excitation Contribution (+/-): 0.4047 % / 1.1580 %
||T1||/||T2|| : 7.9366
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 | | 0.680561 |
| 3 6 | 1 1 | 8 | | 0.680561 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.051472 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.051472 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035288 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025002
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= 1.349088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299947 8.161972
2 0.539749 14.687309
3 1.349080 36.710331
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.753764957797500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0981 %
Double Excitation Contribution (+/-): 0.0419 % / 99.8600 %
||T1||/||T2|| : 0.0313
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 | | 0.015896 |
| 2 7 | 2 1 | 11 | | 0.006517 |
| 3 6 | 1 1 | 8 | | 0.015896 |
| 3 6 | 2 1 | 9 | | 0.006517 |
| 6 3 | 1 1 | 5 | | -0.012407 |
| 6 3 | 2 1 | 6 | | -0.006425 |
| 7 2 | 1 1 | 3 | | -0.012407 |
| 7 2 | 2 1 | 4 | | -0.006425 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702761 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.006263
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1574 %
Double Excitation Contribution (+/-): 0.0660 % / 99.7766 %
||T1||/||T2|| : 0.0397
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 | | 0.020150 |
| 2 7 | 2 1 | 11 | | 0.008289 |
| 3 6 | 1 1 | 8 | | -0.020150 |
| 3 6 | 2 1 | 9 | | -0.008289 |
| 6 3 | 1 1 | 5 | | 0.016148 |
| 7 2 | 1 1 | 3 | | -0.016148 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697508 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.007934
Printed all double excitations greater than 0.199843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4372 %
Double Excitation Contribution (+/-): 0.4047 % / 1.1580 %
||T1||/||T2|| : 7.9366
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 | | 0.680561 |
| 3 6 | 1 1 | 8 | | 0.680561 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.051472 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.051472 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035288 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025002
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= 0.539749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317019 8.626536
2 0.593733 16.156289
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= 0.593733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316040 8.599891
2 0.590933 16.080104
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= 0.590933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316091 8.601283
2 0.591080 16.084105
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= 0.591080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316089 8.601210
2 0.591072 16.083894
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.511772567188984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1036 %
Double Excitation Contribution (+/-): 0.0412 % / 99.8552 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.016539 |
| 2 7 | 2 1 | 11 | | 0.006525 |
| 3 6 | 1 1 | 8 | | 0.016539 |
| 3 6 | 2 1 | 9 | | 0.006525 |
| 6 3 | 1 1 | 5 | | -0.012671 |
| 7 2 | 1 1 | 3 | | -0.012671 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702761 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.006438
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2073 %
Double Excitation Contribution (+/-): 0.0662 % / 99.7265 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.024062 |
| 3 6 | 1 1 | 8 | | -0.024062 |
| 6 3 | 1 1 | 5 | | 0.018235 |
| 7 2 | 1 1 | 3 | | -0.018235 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695406 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.009106
Printed all double excitations greater than 0.199793
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320876 8.731483
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320797 8.729324
Converged root to diff. 0.000079 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.782048073923534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1051 %
Double Excitation Contribution (+/-): 0.0410 % / 99.8539 %
||T1||/||T2|| : 0.0324
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 | | 0.016696 |
| 2 7 | 2 1 | 11 | | 0.006532 |
| 3 6 | 1 1 | 8 | | 0.016696 |
| 3 6 | 2 1 | 9 | | 0.006532 |
| 6 3 | 1 1 | 5 | | -0.012755 |
| 7 2 | 1 1 | 3 | | -0.012755 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702760 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.006485
Printed all double excitations greater than 0.199895
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6767791646
Total MP2 energy: -199.0832064314
Total CC2 energy: -199.0898102021
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9831919 | 26.75401 | 215785.683 | 89.76 |
| ^1Ag | 2 | 1.4397456 | 39.17747 | 315987.623 | 2.22 |
| ^1Ag | 3 | 1.4408112 | 39.20647 | 316221.513 | 4.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8903023 | 24.22636 | 195398.766 | 98.85 |
| ^3Ag | 2 | 1.3668312 | 37.19337 | 299984.772 | 99.46 |
| ^3Ag | 3 | 1.4414427 | 39.22365 | 316360.113 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1469249 | 3.99803 | 32246.281 | 95.34 |
| ^1B3u | 2 | 1.4220208 | 38.69515 | 312097.485 | 92.23 |
| ^1B3u | 3 | 1.5785349 | 42.95412 | 346448.366 | 32.63 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1002883 | 2.72898 | 22010.735 | 98.80 |
| ^3B3u | 2 | 1.3918216 | 37.87339 | 305469.524 | 97.70 |
| ^3B3u | 3 | 1.5621073 | 42.50710 | 342842.917 | 61.41 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1469249 | 3.99803 | 32246.281 | 95.34 |
| ^1B2u | 2 | 1.4220208 | 38.69515 | 312097.485 | 92.23 |
| ^1B2u | 3 | 1.5785349 | 42.95412 | 346448.366 | 32.63 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1002883 | 2.72898 | 22010.735 | 98.80 |
| ^3B2u | 2 | 1.3918216 | 37.87339 | 305469.524 | 97.70 |
| ^3B2u | 3 | 1.5621073 | 42.50710 | 342842.917 | 61.41 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4397456 | 39.17747 | 315987.622 | 1.12 |
| ^1B1g | 2 | 1.4851595 | 40.41324 | 325954.820 | 94.72 |
| ^1B1g | 3 | 1.4925458 | 40.61424 | 327575.928 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4396451 | 39.17474 | 315965.575 | 5.12 |
| ^3B1g | 2 | 1.4414445 | 39.22370 | 316360.507 | 98.85 |
| ^3B1g | 3 | 1.4847187 | 40.40125 | 325858.085 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5643469 | 15.35666 | 123859.822 | 97.12 |
| ^1B1u | 2 | 1.1685412 | 31.79762 | 256465.138 | 88.15 |
| ^1B1u | 3 | 1.3859102 | 37.71254 | 304172.134 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2086362 | 5.67728 | 45790.361 | 99.62 |
| ^3B1u | 2 | 1.0804829 | 29.40144 | 237138.586 | 98.80 |
| ^3B1u | 3 | 1.2864433 | 35.00590 | 282341.662 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2534163 | 6.89581 | 55618.456 | 93.91 |
| ^1B2g | 2 | 1.4608926 | 39.75291 | 320628.870 | 31.00 |
| ^1B2g | 3 | 1.5390140 | 41.87870 | 337774.532 | 85.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2188348 | 5.95480 | 48028.695 | 98.60 |
| ^3B2g | 2 | 1.4374772 | 39.11574 | 315489.772 | 68.71 |
| ^3B2g | 3 | 1.4975954 | 40.75164 | 328684.205 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2534163 | 6.89581 | 55618.456 | 93.91 |
| ^1B3g | 2 | 1.4608926 | 39.75291 | 320628.870 | 31.00 |
| ^1B3g | 3 | 1.5390140 | 41.87870 | 337774.532 | 85.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2188348 | 5.95480 | 48028.695 | 98.60 |
| ^3B3g | 2 | 1.4374772 | 39.11574 | 315489.772 | 68.71 |
| ^3B3g | 3 | 1.4975954 | 40.75164 | 328684.205 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3789811 | 37.52398 | 302651.366 | 95.02 |
| ^1Au | 2 | 1.3859109 | 37.71255 | 304172.272 | 94.68 |
| ^1Au | 3 | 1.5599807 | 42.44924 | 342376.195 | 1.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3425678 | 36.53313 | 294659.574 | 98.33 |
| ^3Au | 2 | 1.3793598 | 37.53429 | 302734.471 | 97.83 |
| ^3Au | 3 | 1.5594033 | 42.43352 | 342249.468 | 5.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1066182766
2 ^1Ag -197.6500646420
3 ^1Ag -197.6489989593
1 ^3Ag -198.1995079088
2 ^3Ag -197.7229789975
3 ^3Ag -197.6483674523
1 ^1B3u -198.9428853326
2 ^1B3u -197.6677894165
3 ^1B3u -197.5112752844
1 ^3B3u -198.9895219142
2 ^3B3u -197.6979886276
3 ^3B3u -197.5277029199
1 ^1B2u -198.9428853326
2 ^1B2u -197.6677894165
3 ^1B2u -197.5112752844
1 ^3B2u -198.9895219142
2 ^3B2u -197.6979886276
3 ^3B2u -197.5277029199
1 ^1B1g -197.6500646462
2 ^1B1g -197.6046507510
3 ^1B1g -197.5972644399
1 ^3B1g -197.6501650989
2 ^3B1g -197.6483656593
3 ^3B1g -197.6050915096
1 ^1B1u -198.5254633244
2 ^1B1u -197.9212690440
3 ^1B1u -197.7038999708
1 ^3B1u -198.8811739633
2 ^3B1u -198.0093272926
3 ^3B1u -197.8033669217
1 ^1B2g -198.8363938695
2 ^1B2g -197.6289175632
3 ^1B2g -197.5507961814
1 ^3B2g -198.8709753639
2 ^3B2g -197.6523330186
3 ^3B2g -197.5922147595
1 ^1B3g -198.8363938695
2 ^1B3g -197.6289175632
3 ^1B3g -197.5507961814
1 ^3B3g -198.8709753639
2 ^3B3g -197.6523330186
3 ^3B3g -197.5922147595
1 ^1Au -197.7108291031
2 ^1Au -197.7038993439
3 ^1Au -197.5298294590
1 ^3Au -197.7472423857
2 ^3Au -197.7104504450
3 ^3Au -197.5304068700
Total SCF energy: -198.6767791646
Total RSTAR energy: -199.0898102021
Total CCSD energy: -199.0920701769
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3875411 | 10.54553 | 85055.430 | 0.06 |
| ^1Ag | 2 | 0.3931243 | 10.69746 | 86280.808 | 0.22 |
| ^1Ag | 3 | 0.8130304 | 22.12368 | 178439.538 | 37.82 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8815952 | 23.98942 | 193487.770 | 98.31 |
| ^3Ag | 2 | 1.3579590 | 36.95194 | 298037.555 | 99.16 |
| ^3Ag | 3 | 1.4380977 | 39.13263 | 315625.956 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1399112 | 3.80718 | 30706.964 | 91.52 |
| ^1B3u | 2 | 0.8313977 | 22.62348 | 182470.700 | 7.44 |
| ^1B3u | 3 | 1.2790147 | 34.80376 | 280711.283 | 1.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0973610 | 2.64933 | 21368.265 | 98.28 |
| ^3B3u | 2 | 0.7691561 | 20.92980 | 168810.253 | 16.34 |
| ^3B3u | 3 | 1.2152334 | 33.06818 | 266712.906 | 3.02 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1399112 | 3.80718 | 30706.964 | 91.52 |
| ^1B2u | 2 | 0.8313977 | 22.62348 | 182470.700 | 7.44 |
| ^1B2u | 3 | 1.2790147 | 34.80376 | 280711.283 | 1.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0973610 | 2.64933 | 21368.265 | 98.28 |
| ^3B2u | 2 | 0.7691561 | 20.92980 | 168810.253 | 16.34 |
| ^3B2u | 3 | 1.2152334 | 33.06818 | 266712.906 | 3.02 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3875407 | 10.54552 | 85055.358 | 0.03 |
| ^1B1g | 2 | 0.9075012 | 24.69436 | 199173.488 | 0.15 |
| ^1B1g | 3 | 1.4938340 | 40.64929 | 327858.670 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3780439 | 10.28710 | 82971.048 | 0.12 |
| ^3B1g | 2 | 0.8254341 | 22.46120 | 181161.843 | 0.50 |
| ^3B1g | 3 | 1.4380977 | 39.13263 | 315625.956 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5635623 | 15.33531 | 123687.637 | 94.44 |
| ^1B1u | 2 | 0.8763292 | 23.84613 | 192332.025 | 0.15 |
| ^1B1u | 3 | 0.9075905 | 24.69679 | 199193.085 | 7.63 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1995474 | 5.42996 | 43795.584 | 99.57 |
| ^3B1u | 2 | 0.4178188 | 11.36943 | 91700.637 | 0.33 |
| ^3B1u | 3 | 1.0642379 | 28.95939 | 233573.223 | 97.33 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2282696 | 6.21153 | 50099.382 | 84.60 |
| ^1B2g | 2 | 0.7452504 | 20.27929 | 163563.551 | 15.07 |
| ^1B2g | 3 | 1.2681105 | 34.50704 | 278318.092 | 1.39 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2077673 | 5.65364 | 45599.656 | 97.09 |
| ^3B2g | 2 | 0.6651891 | 18.10072 | 145992.126 | 30.18 |
| ^3B2g | 3 | 1.2906444 | 35.12022 | 283263.695 | 5.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2282696 | 6.21153 | 50099.382 | 84.60 |
| ^1B3g | 2 | 0.7452504 | 20.27929 | 163563.551 | 15.07 |
| ^1B3g | 3 | 1.2681105 | 34.50704 | 278318.092 | 1.39 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2077673 | 5.65364 | 45599.656 | 97.09 |
| ^3B3g | 2 | 0.6651891 | 18.10072 | 145992.126 | 30.18 |
| ^3B3g | 3 | 1.2906444 | 35.12022 | 283263.695 | 5.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4134504 | 11.25056 | 90741.882 | 0.03 |
| ^1Au | 2 | 0.8763292 | 23.84613 | 192332.027 | 0.15 |
| ^1Au | 3 | 1.3958217 | 37.98224 | 306347.453 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4159616 | 11.31889 | 91293.013 | 0.13 |
| ^3Au | 2 | 0.7875283 | 21.42973 | 172842.473 | 0.51 |
| ^3Au | 3 | 1.3528567 | 36.81310 | 296917.721 | 98.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7045291197
2 ^1Ag -198.6989458880
3 ^1Ag -198.2790398102
1 ^3Ag -198.2104750220
2 ^3Ag -197.7341111462
3 ^3Ag -197.6539724931
1 ^1B3u -198.9521589517
2 ^1B3u -198.2606724843
3 ^1B3u -197.8130554522
1 ^3B3u -198.9947091959
2 ^3B3u -198.3229140629
3 ^3B3u -197.8768367500
1 ^1B2u -198.9521589517
2 ^1B2u -198.2606724843
3 ^1B2u -197.8130554522
1 ^3B2u -198.9947091959
2 ^3B2u -198.3229140629
3 ^3B2u -197.8768367500
1 ^1B1g -198.7045294491
2 ^1B1g -198.1845689832
3 ^1B1g -197.5982361479
1 ^3B1g -198.7140262609
2 ^3B1g -198.2666360767
3 ^3B1g -197.6539724925
1 ^1B1u -198.5285078301
2 ^1B1u -198.2157409818
3 ^1B1u -198.1844796938
1 ^3B1u -198.8925228114
2 ^3B1u -198.6742513282
3 ^3B1u -198.0278322583
1 ^1B2g -198.8638005965
2 ^1B2g -198.3468197958
3 ^1B2g -197.8239596303
1 ^3B2g -198.8843028535
2 ^3B2g -198.4268811020
3 ^3B2g -197.8014258065
1 ^1B3g -198.8638005965
2 ^1B3g -198.3468197958
3 ^1B3g -197.8239596303
1 ^3B3g -198.8843028535
2 ^3B3g -198.4268811020
3 ^3B3g -197.8014258065
1 ^1Au -198.6786197355
2 ^1Au -198.2157409737
3 ^1Au -197.6962484640
1 ^3Au -198.6761086016
2 ^3Au -198.3045419161
3 ^3Au -197.7392134832
Total SCF energy: -198.6767791646
Total RSTAR energy: -199.0920701769
Total CC3 energy: -199.1028448258
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2868709 | 7.80615 | 62960.882 | 0.05 |
| ^1Ag | 2 | 0.2955177 | 8.04145 | 64858.647 | 0.17 |
| ^1Ag | 3 | 0.7127163 | 19.39400 | 156423.155 | 18.75 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8811737 | 23.97796 | 193395.267 | 97.98 |
| ^3Ag | 2 | 1.3523738 | 36.79996 | 296811.734 | 98.59 |
| ^3Ag | 3 | 1.4311999 | 38.94493 | 314112.076 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1368648 | 3.72428 | 30038.345 | 89.06 |
| ^1B3u | 2 | 0.7240295 | 19.70184 | 158906.098 | 8.70 |
| ^1B3u | 3 | 1.1568953 | 31.48072 | 253909.173 | 0.86 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0972958 | 2.64755 | 21353.964 | 97.83 |
| ^3B3u | 2 | 0.6592312 | 17.93859 | 144684.514 | 17.91 |
| ^3B3u | 3 | 1.0849756 | 29.52369 | 238124.615 | 2.31 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1368648 | 3.72428 | 30038.345 | 89.06 |
| ^1B2u | 2 | 0.7240295 | 19.70184 | 158906.098 | 8.70 |
| ^1B2u | 3 | 1.1568953 | 31.48072 | 253909.173 | 0.86 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0972958 | 2.64755 | 21353.964 | 97.83 |
| ^3B2u | 2 | 0.6592312 | 17.93859 | 144684.514 | 17.91 |
| ^3B2u | 3 | 1.0849756 | 29.52369 | 238124.615 | 2.31 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2868709 | 7.80616 | 62960.892 | 0.02 |
| ^1B1g | 2 | 0.7170854 | 19.51289 | 157382.057 | 0.06 |
| ^1B1g | 3 | 1.4875003 | 40.47694 | 326468.582 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2732151 | 7.43456 | 59963.773 | 0.10 |
| ^3B1g | 2 | 0.6381986 | 17.36627 | 140068.410 | 0.21 |
| ^3B1g | 3 | 1.4311999 | 38.94493 | 314112.076 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5444110 | 14.81418 | 119484.392 | 92.80 |
| ^1B1u | 2 | 0.6804845 | 18.51692 | 149349.082 | 0.06 |
| ^1B1u | 3 | 0.7391771 | 20.11403 | 162230.613 | 5.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2032418 | 5.53049 | 44606.422 | 99.54 |
| ^3B1u | 2 | 0.3229821 | 8.78879 | 70886.377 | 0.63 |
| ^3B1u | 3 | 1.0569521 | 28.76113 | 231974.164 | 95.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2163883 | 5.88823 | 47491.749 | 77.93 |
| ^1B2g | 2 | 0.6463524 | 17.58814 | 141857.950 | 19.76 |
| ^1B2g | 3 | 1.1538818 | 31.39872 | 253247.791 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2018066 | 5.49144 | 44291.421 | 95.50 |
| ^3B2g | 2 | 0.5598286 | 15.23371 | 122868.173 | 37.74 |
| ^3B2g | 3 | 1.1718782 | 31.88843 | 257197.533 | 3.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2163883 | 5.88823 | 47491.749 | 77.93 |
| ^1B3g | 2 | 0.6463524 | 17.58814 | 141857.950 | 19.76 |
| ^1B3g | 3 | 1.1538818 | 31.39872 | 253247.791 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2018066 | 5.49144 | 44291.421 | 95.50 |
| ^3B3g | 2 | 0.5598286 | 15.23371 | 122868.173 | 37.74 |
| ^3B3g | 3 | 1.1718782 | 31.88843 | 257197.533 | 3.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3180401 | 8.65431 | 69801.733 | 0.03 |
| ^1Au | 2 | 0.6804843 | 18.51692 | 149349.033 | 0.06 |
| ^1Au | 3 | 1.3924394 | 37.89020 | 305605.116 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3207968 | 8.72932 | 70406.748 | 0.11 |
| ^3Au | 2 | 0.5910723 | 16.08389 | 129725.365 | 0.21 |
| ^3Au | 3 | 1.3490799 | 36.71033 | 296088.804 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8159739358
2 ^1Ag -198.8073270835
3 ^1Ag -198.3901284835
1 ^3Ag -198.2216711440
2 ^3Ag -197.7504710462
3 ^3Ag -197.6716448887
1 ^1B3u -198.9659800534
2 ^1B3u -198.3788153646
3 ^1B3u -197.9459494982
1 ^3B3u -199.0055490056
2 ^3B3u -198.4436136668
3 ^3B3u -198.0178692383
1 ^1B2u -198.9659800534
2 ^1B2u -198.3788153646
3 ^1B2u -197.9459494982
1 ^3B2u -199.0055490056
2 ^3B2u -198.4436136668
3 ^3B2u -198.0178692383
1 ^1B1g -198.8159738903
2 ^1B1g -198.3857594032
3 ^1B1g -197.6153445053
1 ^3B1g -198.8296297719
2 ^3B1g -198.4646461841
3 ^3B1g -197.6716448887
1 ^1B1u -198.5584338713
2 ^1B1u -198.4223603341
3 ^1B1u -198.3636677589
1 ^3B1u -198.8996030105
2 ^3B1u -198.7798627252
3 ^3B1u -198.0458927528
1 ^1B2g -198.8864564953
2 ^1B2g -198.4564924436
3 ^1B2g -197.9489629760
1 ^3B2g -198.9010382632
2 ^3B2g -198.5430162339
3 ^3B2g -197.9309666270
1 ^1B3g -198.8864564953
2 ^1B3g -198.4564924436
3 ^1B3g -197.9489629760
1 ^3B3g -198.9010382632
2 ^3B3g -198.5430162339
3 ^3B3g -197.9309666270
1 ^1Au -198.7848047255
2 ^1Au -198.4223605545
3 ^1Au -197.7104054503
1 ^3Au -198.7820480739
2 ^3Au -198.5117725672
3 ^3Au -197.7537649578
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1536.703 287.195
Date and time (Linux) : Wed Oct 9 10:07:14 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 37 seconds
Total wall time used in DALTON: 4 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 10:07:14 2019
Host name : nazare014.cluster
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