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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-32.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 09:14:41 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 1.60000000 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
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
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
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.076852 0.000000 1.000000 0.000000
IC 20.076852 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25172.22 MHz ( 0.839655 cm-1)
@ Nuclear repulsion energy : 15.312500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.668964 -1.148624 -0.545599
Huckel EHT eigenvalues for symmetry : 2
-0.569603
Huckel EHT eigenvalues for symmetry : 3
-0.569603
Huckel EHT eigenvalues for symmetry : 5
-15.669651 -0.879286 -0.365475
Huckel EHT eigenvalues for symmetry : 6
-0.447797
Huckel EHT eigenvalues for symmetry : 7
-0.447797
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:14:42 2019
Host name : nazare020.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 14
@ 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 7 | 3 1 1 0 2 0 0 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 14 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 -108.445919244 1.26D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012698
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.523274422 1.62D-01 -7.74D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012636
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.525880705 5.24D-02 -2.61D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012901
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.526202524 8.66D-03 -3.22D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012467
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.526210842 1.90D-03 -8.32D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012523
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.526211280 2.73D-04 -4.38D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012504
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.526211288 2.25D-05 -7.83D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012505
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.526211288 1.53D-06 -5.74D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012505
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.526211288 2.02D-07 -2.42D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.526211288334 2.02D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.80799867 -1.16291370 -0.53515615 0.84291422 1.05038101
1.90248157 1.93625797 3.65384390
2 B3u -0.44421014 0.90367716 1.76018581
3 B2u -0.44421014 0.90367716 1.76018581
4 B1g 1.93625797
5 B1u -15.80749542 -0.92473317 0.16974398 0.85564932 1.26762144
2.04703635 2.95196864 4.00338088
6 B2g -0.03369299 0.99518578 2.35122027
7 B3g -0.03369299 0.99518578 2.35122027
8 Au 2.04703635
E(LUMO) : -0.03369299 au (symmetry 6)
- E(HOMO) : -0.44421014 au (symmetry 3)
------------------------------------------
gap : 0.41051715 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.022 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.526211288334
@ Nuclear repulsion: 15.312500000000
@ Electronic energy: -123.838711288334
@ Final gradient norm: 0.000000201719
Date and time (Linux) : Wed Oct 9 09:14:42 2019
Host name : nazare020.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 N :s 0.7070 0.0034 0.0051 -0.3885 0.1293 0.0983 0.0000
2 N :s -0.0003 0.6846 0.1960 -1.6808 0.5150 0.5667 0.0000
3 N :s 0.0016 -0.0692 0.0633 2.1973 -0.5270 -0.4091 -0.0000
4 N :pz -0.0013 -0.1114 0.6509 -0.2888 -0.9755 -0.4433 -0.0000
5 N :pz 0.0009 0.0157 -0.0167 0.3881 1.1380 0.3931 0.0000
6 N :dxx -0.0004 -0.0035 0.0029 -0.1039 -0.0059 0.1615 -0.3509
7 N :dyy -0.0004 -0.0035 0.0029 -0.1039 -0.0059 0.1615 0.3509
8 N :dzz -0.0004 0.0107 -0.0214 -0.1416 0.1592 -0.3696 0.0000
Orbital 8
1 N :s 0.1940
2 N :s 2.0891
3 N :s -0.2330
4 N :pz 0.0494
5 N :pz -0.0636
6 N :dxx -0.5711
7 N :dyy -0.5711
8 N :dzz -0.4627
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6045 -1.0613 -0.0102
2 N :px 0.0633 1.1243 0.0921
3 N :dxz -0.0247 -0.0017 0.6738
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6045 -1.0613 -0.0102
2 N :py 0.0633 1.1243 0.0921
3 N :dyz -0.0247 -0.0017 0.6738
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.7018
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0116 -0.0046 -0.1415 0.5515 -0.0000 -0.2863
2 N :s -0.0002 0.7639 -0.3219 -0.6735 2.1336 -0.0000 -0.8754
3 N :s 0.0002 -0.0230 -0.2527 0.5147 -3.8260 0.0000 2.2046
4 N :pz -0.0009 0.1516 0.6966 -0.9112 -0.4061 0.0000 0.0247
5 N :pz 0.0015 -0.0230 0.3542 1.4056 1.5609 -0.0000 -1.1331
6 N :dxx -0.0003 -0.0006 -0.0042 -0.0377 0.0993 -0.3563 -0.3413
7 N :dyy -0.0003 -0.0006 -0.0042 -0.0377 0.0993 0.3563 -0.3413
8 N :dzz -0.0003 -0.0046 0.0123 -0.0705 0.1440 -0.0000 0.4688
Orbital 8
1 N :s 0.1249
2 N :s 1.9004
3 N :s 0.6103
4 N :pz 0.0960
5 N :pz -0.4172
6 N :dxx -0.5789
7 N :dyy -0.5789
8 N :dzz -0.6056
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6637 -1.0428 0.1138
2 N :px 0.1291 1.3918 -0.2746
3 N :dxz 0.0088 0.0361 0.7610
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6637 -1.0428 0.1138
2 N :py 0.1291 1.3918 -0.2746
3 N :dyz 0.0088 0.0361 0.7610
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7126
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:14:42 2019
Host name : nazare020.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 -15.8080
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8075
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 : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.1285090717148449
Iter. 1: Coupled cluster CC2 energy : -109.1250932974027563
Iter. 2: Coupled cluster CC2 energy : -109.1668395160063909
Iter. 3: Coupled cluster CC2 energy : -109.1803396930183681
Iter. 4: Coupled cluster CC2 energy : -109.1808765927636102
Iter. 5: Coupled cluster CC2 energy : -109.1810800050669741
Iter. 6: Coupled cluster CC2 energy : -109.1810570826341262
Iter. 7: Coupled cluster CC2 energy : -109.1810586359994630
Iter. 8: Coupled cluster CC2 energy : -109.1810606963665720
Iter. 9: Coupled cluster CC2 energy : -109.1810601546533093
Iter. 10: Coupled cluster CC2 energy : -109.1810603246421039
Iter. 11: Coupled cluster CC2 energy : -109.1810602762511593
Iter. 12: Coupled cluster CC2 energy : -109.1810602745441230
CC2 energy converged to within 0.10D-07 is -109.181060274544
Final 2-norm of the CC vector function: 5.82756582D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5262112883
Total MP2 energy: -109.1285090717
Total CC2 energy: -109.1810602745
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.977
Start vector guessed from diagonal
... selected element no.576
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6022408158 16.3878062252
2 0.7254679911 19.7409882384
3 0.7609137788 20.7055171844
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.578819458759227
@@ 1 2 -108.455592283422547
@@ 1 3 -108.420146495786199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9391 %
Double Excitation Contribution : 19.0609 %
||T1||/||T2|| : 2.0607
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 | | -0.890041 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.109608 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.131283 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.135917 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.208392 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.135917 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.208393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.179932
Printed all double excitations greater than 0.087318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.9293 %
Double Excitation Contribution : 74.0707 %
||T1||/||T2|| : 0.5917
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 | | 0.340643 |
| 3 3 | 1 1 | 13 | | 0.340655 |
| 5 5 | 1 1 | 15 | | -0.112505 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376431 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.651450 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.101842
Printed all double excitations greater than 0.172129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.2969 %
Double Excitation Contribution : 75.7031 %
||T1||/||T2|| : 0.5665
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 | | -0.345844 |
| 3 3 | 1 1 | 13 | | 0.345846 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.600776 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.600777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.098584
Printed all double excitations greater than 0.174015
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.573
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5466431928 14.8749179463
2 0.7693712465 20.9356565887
3 0.7695891991 20.9415873808
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.634417081699510
@@ 1 2 -108.411689028042289
@@ 1 3 -108.411471075435585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5431 %
Double Excitation Contribution (+/-): 1.7998 % / 3.6571 %
||T1||/||T2|| : 4.1624
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 | | 0.963790 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.069397 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.074121 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.093834 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.069397 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.074121 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.093834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0918 %
Double Excitation Contribution (+/-): 0.6638 % / 60.2444 %
||T1||/||T2|| : 0.8011
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 | | 0.438806 |
| 3 3 | 1 1 | 13 | | -0.438806 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.766098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.125047
Printed all double excitations greater than 0.156087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.7123 %
Double Excitation Contribution (+/-): 55.3505 % / 0.9372 %
||T1||/||T2|| : 0.8812
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 | | 0.457867 |
| 3 3 | 1 1 | 13 | | 0.457867 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.737203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.132231
Printed all double excitations greater than 0.150050
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.788
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4686179432 12.7517429006
2 0.8759922845 23.8369626195
3 0.9115604302 24.8048210980
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.712442331326031
@@ 2 2 -108.305067990006307
@@ 2 3 -108.269499844297727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1170 %
Double Excitation Contribution : 24.8830 %
||T1||/||T2|| : 1.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.853293 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.141106 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.143692 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.280533 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.232663 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.187222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.173340
Printed all double excitations greater than 0.099766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5223 %
Double Excitation Contribution : 47.4777 %
||T1||/||T2|| : 1.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.626323 |
| 6 5 | 1 1 | 11 | | -0.360069 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.435873 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.430532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.144944
Printed all double excitations greater than 0.137808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0377 %
Double Excitation Contribution : 99.9623 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.013737 |
| 4 3 | 1 1 | 10 | | -0.013732 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.499760 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.499806 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.500110 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.499909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003885
Printed all double excitations greater than 0.199962
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4072206326 11.0810370910
2 0.8424612248 22.9245360702
3 0.9115544277 24.8046577604
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.773839641976394
@@ 2 2 -108.338599049736999
@@ 2 3 -108.269505846843927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4013 %
Double Excitation Contribution (+/-): 1.4044 % / 4.1943 %
||T1||/||T2|| : 4.1062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.964576 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | 0.049070 |
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.073594 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.068698 |
| 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.052318 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.085627 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.083985 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.106279 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | -0.050065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194321
Printed all double excitations greater than 0.047323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3003 %
Double Excitation Contribution (+/-): 7.5920 % / 23.1077 %
||T1||/||T2|| : 1.5025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.761730 |
| 6 5 | 1 1 | 11 | | 0.311076 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.378636 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.266070 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.253202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.166494
Printed all double excitations greater than 0.110815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2951 %
Double Excitation Contribution (+/-): 0.0291 % / 99.6757 %
||T1||/||T2|| : 0.0544
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 | | -0.037287 |
| 1 2 | 4 1 | 8 | | -0.016681 |
| 4 3 | 1 1 | 10 | | -0.033357 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.526796 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.564971 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.629523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.010865
Printed all double excitations greater than 0.199705
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.788
Start vector guessed from diagonal
... selected element no.449
3 9.11637552D-01 3.07071088D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.46861767
2 0.87600565
3 0.91163755
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.070711D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4686170349 12.7517181841
2 0.8759922312 23.8369611670
3 0.9115604346 24.8048212163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.712443239640180
@@ 3 2 -108.305068043384054
@@ 3 3 -108.269499839949930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1171 %
Double Excitation Contribution : 24.8829 %
||T1||/||T2|| : 1.7375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.853293 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.187221 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.143692 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.232663 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.141107 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.280532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.173340
Printed all double excitations greater than 0.099766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5223 %
Double Excitation Contribution : 47.4777 %
||T1||/||T2|| : 1.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.626323 |
| 7 5 | 1 1 | 11 | | 0.360069 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.430531 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.435872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.144945
Printed all double excitations greater than 0.137808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0377 %
Double Excitation Contribution : 99.9623 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.013729 |
| 4 2 | 1 1 | 5 | | 0.013742 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.500124 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.500201 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.499935 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.499324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003885
Printed all double excitations greater than 0.199962
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4072187314 11.0809853574
2 0.8424602268 22.9245089141
3 0.9115618659 24.8048601647
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.773841543153210
@@ 3 2 -108.338600047704873
@@ 3 3 -108.269498408622383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4012 %
Double Excitation Contribution (+/-): 1.4045 % / 4.1943 %
||T1||/||T2|| : 4.1062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.964576 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.050063 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.068701 |
| 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.052323 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.106273 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.073598 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.085626 |
| 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.049072 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.083991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194321
Printed all double excitations greater than 0.047324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3000 %
Double Excitation Contribution (+/-): 7.5900 % / 23.1100 %
||T1||/||T2|| : 1.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.761732 |
| 7 5 | 1 1 | 11 | | -0.311071 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.253243 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.378638 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.266032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.166493
Printed all double excitations greater than 0.110815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5674 %
Double Excitation Contribution (+/-): 0.3421 % / 99.0905 %
||T1||/||T2|| : 0.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.064389 |
| 1 3 | 2 1 | 7 | | -0.018682 |
| 1 3 | 4 1 | 9 | | -0.031940 |
+-----------------------------------------------------------------------------+
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.977088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.015065
Printed all double excitations greater than 0.199432
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.672
Start vector guessed from diagonal
... selected element no.669
Start vector guessed from diagonal
... selected element no.603
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7609138582 20.7055193472
2 0.7670737875 20.8731395481
3 0.8210339570 22.3414704527
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.420146416306423
@@ 4 2 -108.413986487077565
@@ 4 3 -108.360026317569279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0805 %
Double Excitation Contribution : 85.9195 %
||T1||/||T2|| : 0.4048
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 | | 0.263288 |
| 3 2 | 1 1 | 3 | | 0.263269 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.426467 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.488201 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.488230 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.426496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.075048
Printed all double excitations greater than 0.185386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2494 %
Double Excitation Contribution : 86.7506 %
||T1||/||T2|| : 0.3908
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 | | -0.255347 |
| 3 2 | 1 1 | 3 | | 0.255347 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.461128 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.461128 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.461128 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.461128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.072800
Printed all double excitations greater than 0.186280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.518920 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.457900 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.479000 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.540009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7662689772 20.8512395458
2 0.7693709155 20.9356475816
3 0.8210327581 22.3414378290
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.414791297377988
@@ 4 2 -108.411689359045141
@@ 4 3 -108.360027516467838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.8922 %
Double Excitation Contribution (+/-): 0.6438 % / 61.4640 %
||T1||/||T2|| : 0.7811
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 | | -0.431881 |
| 3 2 | 1 1 | 3 | | 0.431873 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.328472 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.439658 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.439665 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.328478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.123113
Printed all double excitations greater than 0.157617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0921 %
Double Excitation Contribution (+/-): 0.6640 % / 60.2439 %
||T1||/||T2|| : 0.8011
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 | | 0.438808 |
| 3 2 | 1 1 | 3 | | 0.438807 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.353152 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.412944 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.412945 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.353152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.125047
Printed all double excitations greater than 0.156087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0020
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 | | 0.000582 |
| 2 3 | 2 1 | 6 | | 0.001304 |
| 3 2 | 1 1 | 3 | | -0.000581 |
| 3 2 | 2 1 | 4 | | -0.001301 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.559635 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.430476 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.431866 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.561236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000404
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2977943787 8.1033972553
2 0.3546555966 9.6506697023
3 0.4971527149 13.5282135362
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.883265895811633
@@ 5 2 -108.826404677907362
@@ 5 3 -108.683907559643586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1682 %
Double Excitation Contribution : 2.8318 %
||T1||/||T2|| : 5.8577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.694791 |
| 7 3 | 1 1 | 16 | | 0.694791 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.038400 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.049516 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.035424 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | -0.035424 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.049516 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.038400 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.051048 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.051048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8439 %
Double Excitation Contribution : 4.1561 %
||T1||/||T2|| : 4.8022
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 | | 0.692916 |
| 6 2 | 1 1 | 13 | | -0.483604 |
| 7 3 | 1 1 | 16 | | -0.483604 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.075744 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.073301 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.073301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9107 %
Double Excitation Contribution : 7.0893 %
||T1||/||T2|| : 3.6202
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 | | 0.231357 |
| 5 1 | 1 2 | 7 | | 0.849739 |
| 6 2 | 1 1 | 13 | | 0.257029 |
| 7 3 | 1 1 | 16 | | 0.257029 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.128215 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.117824 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.117824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192780
Printed all double excitations greater than 0.053252
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1631639045 4.4399156959
2 0.2173254302 5.9137257792
3 0.3377256526 9.1899824900
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.017896369994688
@@ 5 2 -108.963734844364481
@@ 5 3 -108.843334621962356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3771 %
Double Excitation Contribution (+/-): 0.2244 % / 0.3985 %
||T1||/||T2|| : 12.6313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.693351 |
| 7 3 | 1 1 | 16 | | 0.693351 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.018630 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016603 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.018425 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.016603 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.018630 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.018425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3502 %
Double Excitation Contribution (+/-): 0.1683 % / 0.4815 %
||T1||/||T2|| : 12.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700957 |
| 7 3 | 1 1 | 16 | | 0.700957 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.019320 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.020781 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.016723 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.020781 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.019320 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.016723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6061 %
Double Excitation Contribution (+/-): 0.4659 % / 0.9281 %
||T1||/||T2|| : 8.4107
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 | | 0.975955 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044094 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044094 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036553 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023613
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2562800296 6.9737343509
2 0.4247927181 11.5591978612
3 0.6693680970 18.2144324661
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.924780244941488
@@ 6 2 -108.756267556465261
@@ 6 3 -108.511692177517546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9243 %
Double Excitation Contribution : 6.0757 %
||T1||/||T2|| : 3.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.959949 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.095587 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.130066 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.051723 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.054833 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3102 %
Double Excitation Contribution : 2.6898 %
||T1||/||T2|| : 6.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.979554 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.037532 |
| 7 2 3 1 | 1 2 1 2 | 16 4 | 85 | 0.035051 |
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.044060 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.040669 |
| 7 1 3 2 | 3 5 1 1 | 18 9 | 202 | 0.037746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197292
Printed all double excitations greater than 0.032801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4843 %
Double Excitation Contribution : 20.5157 %
||T1||/||T2|| : 1.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.846505 |
| 6 1 | 1 2 | 4 | | -0.229558 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.124925 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.312121 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.219054 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.095766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.178308
Printed all double excitations greater than 0.090589
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2182149207 5.9379300475
2 0.3773578135 10.2684284490
3 0.6513251745 17.7234595694
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.962845353844514
@@ 6 2 -108.803702460998537
@@ 6 3 -108.529735100025505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3454 %
Double Excitation Contribution (+/-): 0.5217 % / 1.1329 %
||T1||/||T2|| : 7.7096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.978618 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.035825 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.035123 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041170 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.031113 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052786 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2203 %
Double Excitation Contribution (+/-): 0.1833 % / 0.5964 %
||T1||/||T2|| : 11.2809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.984127 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018132 |
| 7 1 3 2 | 3 5 1 1 | 18 9 | (-) 202 | 0.018618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7831 %
Double Excitation Contribution (+/-): 0.7968 % / 3.4201 %
||T1||/||T2|| : 4.7659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.943683 |
| 6 1 | 1 2 | 4 | | -0.202082 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.071357 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.064735 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.116091 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.063813 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195738
Printed all double excitations greater than 0.041070
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2562800296 6.9737343509
2 0.4247927181 11.5591978612
3 0.6693680970 18.2144324661
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.924780244941488
@@ 7 2 -108.756267556465261
@@ 7 3 -108.511692177517531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9243 %
Double Excitation Contribution : 6.0757 %
||T1||/||T2|| : 3.9318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.959949 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.095587 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108438 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.054833 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.051723 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.130066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3102 %
Double Excitation Contribution : 2.6898 %
||T1||/||T2|| : 6.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.979554 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.037532 |
| 7 3 3 1 | 2 2 1 2 | 17 4 | 86 | 0.035051 |
| 5 1 1 3 | 3 3 1 1 | 3 8 | 164 | 0.037746 |
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.044060 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.040669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197292
Printed all double excitations greater than 0.032801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4843 %
Double Excitation Contribution : 20.5157 %
||T1||/||T2|| : 1.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.846505 |
| 7 1 | 1 2 | 4 | | -0.229558 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.124925 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.219054 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.312121 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.178308
Printed all double excitations greater than 0.090589
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2182149207 5.9379300475
2 0.3773578135 10.2684284490
3 0.6513251745 17.7234595694
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.962845353844514
@@ 7 2 -108.803702460998551
@@ 7 3 -108.529735100025505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3454 %
Double Excitation Contribution (+/-): 0.5217 % / 1.1329 %
||T1||/||T2|| : 7.7096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.978618 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.035825 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.035123 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041474 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052786 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.031113 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198338
Printed all double excitations greater than 0.025726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2203 %
Double Excitation Contribution (+/-): 0.1833 % / 0.5964 %
||T1||/||T2|| : 11.2809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.984127 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 8 | (-) 164 | 0.018618 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7831 %
Double Excitation Contribution (+/-): 0.7968 % / 3.4201 %
||T1||/||T2|| : 4.7659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.943683 |
| 7 1 | 1 2 | 4 | | -0.202082 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.071357 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.063813 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.116091 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.064735 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195738
Printed all double excitations greater than 0.041070
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2649246390 7.2089661394
2 0.2977943453 8.1033963466
3 1.1112409171 30.2384035449
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.916135635512262
@@ 8 2 -108.883265929202565
@@ 8 3 -108.069819357450882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8008 %
Double Excitation Contribution : 2.1992 %
||T1||/||T2|| : 6.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.696561 |
| 7 2 | 1 1 | 3 | | 0.696562 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.042485 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.040442 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.040442 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.042485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1681 %
Double Excitation Contribution : 2.8319 %
||T1||/||T2|| : 5.8576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.694792 |
| 7 2 | 1 1 | 3 | | 0.694791 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.039531 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.045413 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.045412 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.039531 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.051049 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.051049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5445 %
Double Excitation Contribution : 14.4555 %
||T1||/||T2|| : 2.4327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.650699 |
| 7 2 | 2 1 | 4 | | 0.650673 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.079374 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.079378 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.134891 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.156354 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.156348 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.134897 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.078117 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.078119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.184981
Printed all double excitations greater than 0.076041
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2173242121 5.9136926341
2 0.2588492039 7.0436451398
3 1.1074667935 30.1357044171
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.963736062426449
@@ 8 2 -108.922211070642319
@@ 8 3 -108.073593481067988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3502 %
Double Excitation Contribution (+/-): 0.1683 % / 0.4815 %
||T1||/||T2|| : 12.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700957 |
| 7 2 | 1 1 | 3 | | 0.700957 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.018606 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.021496 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.016722 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.021496 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.018606 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.016722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1236 %
Double Excitation Contribution (+/-): 0.1988 % / 0.6775 %
||T1||/||T2|| : 10.6351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.701165 |
| 7 2 | 1 1 | 3 | | 0.701165 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.024290 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.024290 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025167 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9719 %
Double Excitation Contribution (+/-): 0.8391 % / 3.1890 %
||T1||/||T2|| : 4.8811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.688183 |
| 7 2 | 2 1 | 4 | | 0.688183 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.041463 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.041463 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.062578 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.073778 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.040636 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.073778 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.062578 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.040636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195930
Printed all double excitations greater than 0.040140
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1810602745441230
Iter. 1: Coupled cluster CCSD energy : -108.7960657391678865
Iter. 2: Coupled cluster CCSD energy : -108.9636624742642823
Iter. 3: Coupled cluster CCSD energy : -108.9712446279402940
Iter. 4: Coupled cluster CCSD energy : -108.9848378088595240
Iter. 5: Coupled cluster CCSD energy : -108.9917537193522890
Iter. 6: Coupled cluster CCSD energy : -108.9938699365111745
Iter. 7: Coupled cluster CCSD energy : -108.9945178326207582
Iter. 8: Coupled cluster CCSD energy : -108.9947225423443484
Iter. 9: Coupled cluster CCSD energy : -108.9947209273811097
Iter. 10: Coupled cluster CCSD energy : -108.9947079819688156
Iter. 11: Coupled cluster CCSD energy : -108.9947112447597419
Iter. 12: Coupled cluster CCSD energy : -108.9947080317930102
Iter. 13: Coupled cluster CCSD energy : -108.9947052944604735
Iter. 14: Coupled cluster CCSD energy : -108.9947028175509445
Iter. 15: Coupled cluster CCSD energy : -108.9947017536062646
Iter. 16: Coupled cluster CCSD energy : -108.9947017543172905
CCSD energy converged to within 0.10D-07 is -108.994701754317
Final 2-norm of the CC vector function: 3.42841596D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5262112883
Total RSTAR energy: -109.1810602745
Total CCSD energy: -108.9947017543
+--------------------------------------------+
! 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: 1001
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 0.2167639917 5.8984482621
2 0.2866377752 7.7998106299
3 0.3554596363 9.6725487349
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.777937762578986
@@ 1 2 -108.708063979121945
@@ 1 3 -108.639242118003608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5554 %
Double Excitation Contribution : 99.4446 %
||T1||/||T2|| : 0.0747
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 | | 0.048889 |
| 3 3 | 1 1 | 13 | | 0.048887 |
| 5 5 | 1 1 | 15 | | -0.021663 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406860 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.214155 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406859 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.731035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.014904
Printed all double excitations greater than 0.199444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285830 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571661 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285823 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285829 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571666 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2536 %
Double Excitation Contribution : 97.7464 %
||T1||/||T2|| : 0.1518
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 | | -0.104317 |
| 3 3 | 1 1 | 13 | | 0.104317 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.238316 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.238315 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.621075 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.621075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.030024
Printed all double excitations greater than 0.197734
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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 0.2164400440 5.8896331962
2 0.3946168177 10.7380698425
3 0.4040043344 10.9935171658
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.778261710300868
@@ 1 2 -108.600084936602670
@@ 1 3 -108.590697419917944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0783 %
Double Excitation Contribution (+/-): 0.0434 % / 99.8783 %
||T1||/||T2|| : 0.0280
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 | | -0.019333 |
| 3 3 | 1 1 | 13 | | 0.019333 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005595
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3647 %
Double Excitation Contribution (+/-): 0.6332 % / 93.0020 %
||T1||/||T2|| : 0.2607
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 | | -0.247822 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.669737 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.669737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.050457
Printed all double excitations greater than 0.193531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9172 %
Double Excitation Contribution (+/-): 15.2305 % / 82.8524 %
||T1||/||T2|| : 0.1398
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 | | 0.096307 |
| 3 3 | 1 1 | 13 | | -0.096307 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.266283 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.223172 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.266283 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.223172 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.846587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.027692
Printed all double excitations greater than 0.198074
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3258633935 8.8671940016
2 0.3705212425 10.0823958875
3 0.4212085603 11.4616679676
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.668838360777684
@@ 2 2 -108.624180511822630
@@ 2 3 -108.573493193988995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6557 %
Double Excitation Contribution : 87.3443 %
||T1||/||T2|| : 0.3807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.071606 |
| 6 5 | 1 1 | 11 | | 0.345676 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.706642 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.199322 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.539223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.071150
Printed all double excitations greater than 0.186916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0069 %
Double Excitation Contribution : 99.9931 %
||T1||/||T2|| : 0.0083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.005882 |
| 4 3 | 1 1 | 10 | | -0.005882 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.479803 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.479803 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.479803 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.479803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7268 %
Double Excitation Contribution : 96.2732 %
||T1||/||T2|| : 0.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.188372 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.362810 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.821641 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.289370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.038610
Printed all double excitations greater than 0.196238
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.2836056091 7.7173011940
2 0.3406973556 9.2708466425
3 0.3525463249 9.5932734974
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.711096145192542
@@ 2 2 -108.654004398717561
@@ 2 3 -108.642155429463273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0013 %
Double Excitation Contribution (+/-): 4.6485 % / 94.3502 %
||T1||/||T2|| : 0.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.093233 |
| 6 5 | 1 1 | 11 | | 0.022234 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.642849 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.207727 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.661326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.020013
Printed all double excitations greater than 0.198996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2977 %
Double Excitation Contribution (+/-): 20.5054 % / 38.1969 %
||T1||/||T2|| : 0.8388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.637029 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.205403 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.446690 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.474840 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.299218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.128527
Printed all double excitations greater than 0.153235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0980 %
Double Excitation Contribution (+/-): 0.0921 % / 99.8099 %
||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 | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.022137 |
| 4 3 | 1 1 | 10 | | -0.022134 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.489590 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.489593 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.489589 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.489593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.006261
Printed all double excitations greater than 0.199902
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3258633935 8.8671939995
2 0.3705212427 10.0823958921
3 0.4212085604 11.4616679690
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.668838360855332
@@ 3 2 -108.624180511651247
@@ 3 3 -108.573493193938134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6557 %
Double Excitation Contribution : 87.3443 %
||T1||/||T2|| : 0.3807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.071606 |
| 7 5 | 1 1 | 11 | | 0.345676 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.199322 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.706642 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.539223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.071150
Printed all double excitations greater than 0.186916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0069 %
Double Excitation Contribution : 99.9931 %
||T1||/||T2|| : 0.0083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.005882 |
| 4 2 | 1 1 | 5 | | 0.005882 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.479803 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.479803 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.479803 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.479803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7268 %
Double Excitation Contribution : 96.2732 %
||T1||/||T2|| : 0.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.188372 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.362810 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.289370 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.821641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.038610
Printed all double excitations greater than 0.196238
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.2836056140 7.7173013272
2 0.3406973923 9.2708476423
3 0.3525463928 9.5932753475
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.711096140297258
@@ 3 2 -108.654004361978764
@@ 3 3 -108.642155361474778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0013 %
Double Excitation Contribution (+/-): 4.6485 % / 94.3502 %
||T1||/||T2|| : 0.1006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.093233 |
| 7 5 | 1 1 | 11 | | -0.022234 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.642849 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.207727 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.661326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.020013
Printed all double excitations greater than 0.198996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2977 %
Double Excitation Contribution (+/-): 20.5054 % / 38.1969 %
||T1||/||T2|| : 0.8388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.637028 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.474840 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.205403 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.446691 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.299218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.128527
Printed all double excitations greater than 0.153235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0980 %
Double Excitation Contribution (+/-): 0.0921 % / 99.8099 %
||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 | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.022135 |
| 4 2 | 1 1 | 5 | | 0.022140 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.489588 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.489593 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.489588 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.489596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.006261
Printed all double excitations greater than 0.199902
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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
1 3.62447262D-01 3.20496361D-04 *** CCRED WARNING **** COMPLEX VALUE.
2 3.62447262D-01-3.20496361D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.36244726
2 0.36244726
3 0.39666919
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 3.204964D-04
2 -3.204964D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2866378632 7.7998130246
2 0.3554582427 9.6725108130
3 0.3626266700 9.8675736433
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.708063891118641
@@ 4 2 -108.639243511605201
@@ 4 3 -108.632075084276323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496163 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496190 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496165 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2319 %
Double Excitation Contribution : 98.7681 %
||T1||/||T2|| : 0.1117
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 | | 0.077127 |
| 3 2 | 1 1 | 3 | | 0.077127 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.225207 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.461386 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.456952 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.456950 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.461388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.022198
Printed all double excitations greater than 0.198764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0191 %
Double Excitation Contribution : 99.9809 %
||T1||/||T2|| : 0.0138
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 | | -0.009510 |
| 3 2 | 1 1 | 3 | | -0.009511 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.488429 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.502708 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.502707 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.488430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.002763
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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 0.2164400600 5.8896336308
2 0.2777730024 7.5585878915
3 0.3822038801 10.4002966270
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.778261694327554
@@ 4 2 -108.716928751916569
@@ 4 3 -108.612497874251673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0782 %
Double Excitation Contribution (+/-): 0.0434 % / 99.8783 %
||T1||/||T2|| : 0.0280
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 | | -0.019332 |
| 3 2 | 1 1 | 3 | | -0.019332 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.491165 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.490761 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.490761 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.491164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.005594
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2536 %
Double Excitation Contribution (+/-): 0.1004 % / 99.6460 %
||T1||/||T2|| : 0.0504
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 | | 0.035461 |
| 3 2 | 1 1 | 3 | | -0.035461 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.489875 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.491375 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491376 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.010072
Printed all double excitations greater than 0.199746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6058 %
Double Excitation Contribution (+/-): 10.8404 % / 86.5539 %
||T1||/||T2|| : 0.1636
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 | | -0.111830 |
| 3 2 | 1 1 | 3 | | 0.111831 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.292196 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.408600 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.222521 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.413772 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.413775 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.222523 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.408592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.032285
Printed all double excitations greater than 0.197377
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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 0.2003219569 5.4510377347
2 0.2838850560 7.7249053305
3 0.6089803500 16.5711982801
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.794379797424412
@@ 5 2 -108.710816698309671
@@ 5 3 -108.385721404321188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2652 %
Double Excitation Contribution : 4.7348 %
||T1||/||T2|| : 4.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.687011 |
| 7 3 | 1 1 | 16 | | 0.687011 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.095377 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.095377 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.067185 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.067185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2517 %
Double Excitation Contribution : 4.7483 %
||T1||/||T2|| : 4.4789
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 | | 0.734619 |
| 6 2 | 1 1 | 13 | | -0.448334 |
| 7 3 | 1 1 | 16 | | -0.448334 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082920 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.047273 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.055359 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.055359 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.047273 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.047886 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.047886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195194
Printed all double excitations greater than 0.043581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5841 %
Double Excitation Contribution : 14.4159 %
||T1||/||T2|| : 2.4366
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 | | 0.408512 |
| 5 1 | 1 2 | 7 | | 0.577325 |
| 6 2 | 1 1 | 13 | | 0.390458 |
| 7 3 | 1 1 | 16 | | 0.390458 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.163893 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.127264 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.127264 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.165866 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.165866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.185023
Printed all double excitations greater than 0.075937
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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 0.0125317661 0.3410067021
2 0.1071818350 2.9165660932
3 0.2607454710 7.0952451927
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.982169988220733
@@ 5 2 -108.887519919291165
@@ 5 3 -108.733956283307009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5302 %
Double Excitation Contribution (+/-): 0.1284 % / 0.3414 %
||T1||/||T2|| : 14.5550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.693212 |
| 7 3 | 1 1 | 16 | | 0.693212 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004987 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.005495 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002964 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002964 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004987 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005495 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006382 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006382 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010177 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004195 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010177 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004195 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004633 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002800 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003747 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005877 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004566 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.002957 |
| 7 2 3 2 | 3 1 1 1 | 18 11 | (+) 248 | 0.003762 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005677 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004879 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003854 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003910 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003194 |
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.003837 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.002957 |
| 5 3 1 3 | 3 2 2 1 | 9 14 | (+) 308 | 0.003762 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008615 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004879 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003512 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005677 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006094 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004633 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002800 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003747 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005877 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004566 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010639 |
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.003837 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003690 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006094 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005980 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005980 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003854 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003910 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003194 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007803 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003452 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.004170 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004170 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007019 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011322 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011322 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003695 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002933 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003244 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005972 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003327 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009052 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006433 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004457 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003679 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012151 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012256 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004678 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012151 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003123 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.007852 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004403 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007803 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011322 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003452 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.004170 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007019 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011322 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003695 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002933 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004170 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003244 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005972 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003327 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009052 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004457 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006433 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012151 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012256 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003679 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012151 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007852 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004678 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003123 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004403 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008615 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003512 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003690 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.002742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4209 %
Double Excitation Contribution (+/-): 0.0687 % / 0.5104 %
||T1||/||T2|| : 13.1027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.701172 |
| 7 3 | 1 1 | 16 | | 0.701172 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.024091 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.024091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1058 %
Double Excitation Contribution (+/-): 0.1223 % / 0.7719 %
||T1||/||T2|| : 10.5279
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 | | 0.974857 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.031312 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.031312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018912
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.1895191906 5.1570795118
2 0.3246026970 8.8328887032
3 0.5599340229 15.2365798302
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.805182563674194
@@ 6 2 -108.670099057335435
@@ 6 3 -108.434767731386586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4933 %
Double Excitation Contribution : 5.5067 %
||T1||/||T2|| : 4.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.966364 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073903 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123724 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.051209 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.066051 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194415
Printed all double excitations greater than 0.046933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0899 %
Double Excitation Contribution : 3.9101 %
||T1||/||T2|| : 4.9573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.972447 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.047352 |
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.040970 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.056832 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.057592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3212 %
Double Excitation Contribution : 48.6788 %
||T1||/||T2|| : 1.0268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.693742 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.521907 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.190031 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.344294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.143278
Printed all double excitations greater than 0.139540
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.1405366186 3.8241959247
2 0.2716017890 7.3906606337
3 0.5809699112 15.8089954691
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.854165135703425
@@ 6 2 -108.723099965275054
@@ 6 3 -108.413731843078793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9620 %
Double Excitation Contribution (+/-): 0.1187 % / 0.9193 %
||T1||/||T2|| : 9.7643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.983466 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022368 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.027928 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.029510 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1389 %
Double Excitation Contribution (+/-): 0.0837 % / 0.7774 %
||T1||/||T2|| : 10.7299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.982533 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023385 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.022906 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5439 %
Double Excitation Contribution (+/-): 0.2512 % / 15.2049 %
||T1||/||T2|| : 2.3388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.904895 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.133106 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.129422 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.092753 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.290956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.183895
Printed all double excitations greater than 0.078629
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.1895191906 5.1570795118
2 0.3246026970 8.8328887032
3 0.5599340229 15.2365798302
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.805182563674194
@@ 7 2 -108.670099057335435
@@ 7 3 -108.434767731386586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4933 %
Double Excitation Contribution : 5.5067 %
||T1||/||T2|| : 4.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.966364 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073903 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.066051 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.051209 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123724 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194415
Printed all double excitations greater than 0.046933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0899 %
Double Excitation Contribution : 3.9101 %
||T1||/||T2|| : 4.9573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.972447 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.047352 |
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.040970 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.056832 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.057592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.3212 %
Double Excitation Contribution : 48.6788 %
||T1||/||T2|| : 1.0268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.693742 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.190031 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.521907 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.344294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.143278
Printed all double excitations greater than 0.139540
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.1405366186 3.8241959247
2 0.2716017890 7.3906606337
3 0.5809699112 15.8089954691
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.854165135703425
@@ 7 2 -108.723099965275054
@@ 7 3 -108.413731843078793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9620 %
Double Excitation Contribution (+/-): 0.1187 % / 0.9193 %
||T1||/||T2|| : 9.7643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.983466 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022368 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038877 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.029510 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.027928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1389 %
Double Excitation Contribution (+/-): 0.0837 % / 0.7774 %
||T1||/||T2|| : 10.7299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.982533 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023385 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.022906 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5439 %
Double Excitation Contribution (+/-): 0.2512 % / 15.2049 %
||T1||/||T2|| : 2.3388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.904895 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.129422 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.133106 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.092753 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.290956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.183895
Printed all double excitations greater than 0.078629
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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 0.1772135522 4.8222260558
2 0.2003223183 5.4510475701
3 0.8888218371 24.1860725034
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.817488202128160
@@ 8 2 -108.794379435980261
@@ 8 3 -108.105879917223277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9260 %
Double Excitation Contribution : 3.0740 %
||T1||/||T2|| : 5.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.692877 |
| 7 2 | 1 1 | 3 | | 0.692877 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.046291 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.042087 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.042087 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.046291 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.038447 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.038447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2651 %
Double Excitation Contribution : 4.7349 %
||T1||/||T2|| : 4.4855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.687011 |
| 7 2 | 1 1 | 3 | | 0.687011 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.049008 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.052894 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.052894 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.049008 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.067181 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.067181 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.049038 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.049038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5320 %
Double Excitation Contribution : 99.4680 %
||T1||/||T2|| : 0.0731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 8 1 | 1 2 | 2 | | 0.067103 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.646993 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.647049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9175
Printed all single excitations greater than 0.014587
Printed all double excitations greater than 0.199467
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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 0.1071813489 2.9165528657
2 0.1488116027 4.0493696970
3 0.7146572245 19.4468123145
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.887520405392905
@@ 8 2 -108.845890151578772
@@ 8 3 -108.280044529810112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4209 %
Double Excitation Contribution (+/-): 0.0687 % / 0.5105 %
||T1||/||T2|| : 13.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701172 |
| 7 2 | 1 1 | 3 | | 0.701172 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017139 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0108 %
Double Excitation Contribution (+/-): 0.0816 % / 0.9076 %
||T1||/||T2|| : 10.0046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.700441 |
| 7 2 | 1 1 | 3 | | 0.700441 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.021984 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.021984 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.032713 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.032713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5286 %
Double Excitation Contribution (+/-): 0.6216 % / 97.8499 %
||T1||/||T2|| : 0.1246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.035163 |
| 8 1 | 1 2 | 2 | | -0.115966 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.683058 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.683058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.024727
Printed all double excitations greater than 0.198466
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -108.9947017543172905
Iter. 1: Coupled cluster CC3 energy : -109.0649595586279474
Iter. 2: Coupled cluster CC3 energy : -109.0389624417060332
Iter. 3: Coupled cluster CC3 energy : -109.0411793272113385
Iter. 4: Coupled cluster CC3 energy : -109.0435503771663548
Iter. 5: Coupled cluster CC3 energy : -109.0447003400615813
Iter. 6: Coupled cluster CC3 energy : -109.0458446850061023
Iter. 7: Coupled cluster CC3 energy : -109.0462575272389500
Iter. 8: Coupled cluster CC3 energy : -109.0463117117389800
Iter. 9: Coupled cluster CC3 energy : -109.0463126067594715
Iter. 10: Coupled cluster CC3 energy : -109.0463119383278467
Iter. 11: Coupled cluster CC3 energy : -109.0463132073461594
Iter. 12: Coupled cluster CC3 energy : -109.0463129729650120
Iter. 13: Coupled cluster CC3 energy : -109.0463133237752515
Iter. 14: Coupled cluster CC3 energy : -109.0463135605634193
Iter. 15: Coupled cluster CC3 energy : -109.0463137008830756
Iter. 16: Coupled cluster CC3 energy : -109.0463137971426164
Iter. 17: Coupled cluster CC3 energy : -109.0463138029657841
CC3 energy converged to within 0.10D-07 is -109.046313802966
Final 2-norm of the CC vector function: 2.36233008D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5262112883
Total RSTAR energy: -108.9947017543
Total CC3 energy: -109.0463138030
+--------------------------------------------+
! 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: 1001
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= 0.355460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1706150180 4.6426708073
2 0.2517532840 6.8505553372
3 0.3044944248 8.2857147831
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.875698784946550
@@ 1 2 -108.794560518959372
@@ 1 3 -108.741819378163825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4114 %
Double Excitation Contribution : 99.5886 %
||T1||/||T2|| : 0.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.043477 |
| 3 3 | 1 1 | 13 | | 0.043477 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410231 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230518 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410231 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.708906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.012828
Printed all double excitations greater than 0.199588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285629 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571252 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285629 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285627 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571252 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7168 %
Double Excitation Contribution : 99.2832 %
||T1||/||T2|| : 0.0850
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 | | -0.058292 |
| 3 3 | 1 1 | 13 | | 0.058292 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.509784 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.509783 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.369149 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.369149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8939
Printed all single excitations greater than 0.016933
Printed all double excitations greater than 0.199282
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= 0.304494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172094 4.682903
2 0.253063 6.886191
3 0.306335 8.335795
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= 0.306335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172041 4.681466
2 0.253016 6.884919
3 0.306272 8.334076
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.740042140501089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4165 %
Double Excitation Contribution : 99.5835 %
||T1||/||T2|| : 0.0647
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 | | 0.043749 |
| 3 3 | 1 1 | 13 | | 0.043749 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410303 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230478 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410303 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.708974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.012907
Printed all double excitations greater than 0.199583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285636 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571260 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285636 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285632 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571255 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7467 %
Double Excitation Contribution : 99.2533 %
||T1||/||T2|| : 0.0867
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 | | -0.059531 |
| 3 3 | 1 1 | 13 | | 0.059531 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.513564 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.513564 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.363837 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.363837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8941
Printed all single excitations greater than 0.017282
Printed all double excitations greater than 0.199252
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= 0.253016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173528 4.721931
2 0.254338 6.920882
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= 0.254338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173491 4.720937
2 0.254305 6.920001
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.792008438916966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4215 %
Double Excitation Contribution : 99.5785 %
||T1||/||T2|| : 0.0651
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 | | 0.044014 |
| 3 3 | 1 1 | 13 | | 0.044014 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410392 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230433 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410392 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.709048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.012985
Printed all double excitations greater than 0.199578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285642 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571269 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285642 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285637 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571262 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175647 4.779611
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175579 4.777739
Converged root to diff. 0.000069 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.870735118973144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4287 %
Double Excitation Contribution : 99.5713 %
||T1||/||T2|| : 0.0656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.044384 |
| 3 3 | 1 1 | 13 | | 0.044384 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410536 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230350 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410536 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.709138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.013095
Printed all double excitations greater than 0.199571
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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= 0.404004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723942573 4.6910863704
2 0.3241901607 8.8216630189
3 0.3463928516 9.4258289733
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.873919545685951
@@ 1 2 -108.722123642303416
@@ 1 3 -108.699920951335613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0875 %
Double Excitation Contribution (+/-): 0.0446 % / 99.8679 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020637 |
| 3 3 | 1 1 | 13 | | 0.020637 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.005917
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8894 %
Double Excitation Contribution (+/-): 1.1416 % / 93.9690 %
||T1||/||T2|| : 0.2267
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 | | -0.216564 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.673566 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.673566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.044224
Printed all double excitations greater than 0.195049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8043 %
Double Excitation Contribution (+/-): 15.8729 % / 83.3227 %
||T1||/||T2|| : 0.0900
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 | | 0.061755 |
| 3 3 | 1 1 | 13 | | -0.061755 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.274026 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.221976 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.274026 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.221976 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.847747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.017937
Printed all double excitations greater than 0.199194
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= 0.346393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174075 4.736831
2 0.326272 8.878313
3 0.348606 9.486051
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= 0.348606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174012 4.735098
2 0.326196 8.876246
3 0.348522 9.483758
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.697792113995163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0874 %
Double Excitation Contribution (+/-): 0.0445 % / 99.8681 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020620 |
| 3 3 | 1 1 | 13 | | 0.020620 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.005913
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8753 %
Double Excitation Contribution (+/-): 1.0763 % / 94.0484 %
||T1||/||T2|| : 0.2264
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 | | -0.216211 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.673957 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.673957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.044160
Printed all double excitations greater than 0.195064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8341 %
Double Excitation Contribution (+/-): 15.8429 % / 83.3230 %
||T1||/||T2|| : 0.0917
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 | | 0.062929 |
| 3 3 | 1 1 | 13 | | -0.062929 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.273707 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.221935 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.273707 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.221935 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.847841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.018266
Printed all double excitations greater than 0.199164
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= 0.326196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174648 4.752409
2 0.326983 8.897649
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= 0.326983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174626 4.751803
2 0.326956 8.896927
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.719357723770500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0873 %
Double Excitation Contribution (+/-): 0.0445 % / 99.8682 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.020611 |
| 3 3 | 1 1 | 13 | | 0.020611 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.005911
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8823 %
Double Excitation Contribution (+/-): 1.0695 % / 94.0482 %
||T1||/||T2|| : 0.2266
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 | | -0.216369 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.673954 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.673954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.044192
Printed all double excitations greater than 0.195057
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178689 4.862367
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178585 4.859551
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178588 4.859623
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.867725927937812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0869 %
Double Excitation Contribution (+/-): 0.0442 % / 99.8689 %
||T1||/||T2|| : 0.0295
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 | | -0.020553 |
| 3 3 | 1 1 | 13 | | 0.020553 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.005896
Printed all double excitations greater than 0.199913
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.421209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2601370927 7.0786903767
2 0.3119629291 8.4889431235
3 0.3590372978 9.7699018563
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.786176710268066
@@ 2 2 -108.734350873849252
@@ 2 3 -108.687276505158778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5776 %
Double Excitation Contribution : 93.4224 %
||T1||/||T2|| : 0.2653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.060617 |
| 6 5 | 1 1 | 11 | | 0.246696 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.723595 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.232256 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.562092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.051294
Printed all double excitations greater than 0.193311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0079 %
Double Excitation Contribution : 99.9921 %
||T1||/||T2|| : 0.0089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.006288 |
| 4 3 | 1 1 | 10 | | -0.006288 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490564 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.490564 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.490564 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.490564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7754 %
Double Excitation Contribution : 99.2246 %
||T1||/||T2|| : 0.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.026280 |
| 6 5 | 1 1 | 11 | | -0.082204 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.427242 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.831155 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.227939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.017611
Printed all double excitations greater than 0.199223
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262781 7.150634
2 0.314461 8.556926
3 0.361628 9.840391
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262675 7.147761
2 0.314360 8.554169
3 0.361523 9.837550
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262680 7.147888
2 0.314364 8.554281
3 0.361528 9.837664
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.684786286379222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7424 %
Double Excitation Contribution : 93.2576 %
||T1||/||T2|| : 0.2689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.061094 |
| 6 5 | 1 1 | 11 | | 0.249871 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.723264 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.231484 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.561514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.051932
Printed all double excitations greater than 0.193140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution : 99.9922 %
||T1||/||T2|| : 0.0089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.006261 |
| 4 3 | 1 1 | 10 | | -0.006261 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490338 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.490338 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.490338 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.490338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8149 %
Double Excitation Contribution : 99.1851 %
||T1||/||T2|| : 0.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.026353 |
| 6 5 | 1 1 | 11 | | -0.084512 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.425489 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.831298 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.229291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.018054
Printed all double excitations greater than 0.199183
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= 0.314364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264582 7.199643
2 0.316170 8.603414
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= 0.316170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264512 7.197737
2 0.316102 8.601563
Converged root to diff. 0.000068 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.730212159091195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8613 %
Double Excitation Contribution : 93.1387 %
||T1||/||T2|| : 0.2714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.061435 |
| 6 5 | 1 1 | 11 | | 0.252138 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.722990 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.230962 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.561105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.052388
Printed all double excitations greater than 0.193017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution : 99.9922 %
||T1||/||T2|| : 0.0088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.006256 |
| 4 3 | 1 1 | 10 | | -0.006256 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490176 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.490176 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.490176 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.490176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266503 7.251902
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266429 7.249899
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.779884891763388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9847 %
Double Excitation Contribution : 93.0153 %
||T1||/||T2|| : 0.2740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.061789 |
| 6 5 | 1 1 | 11 | | 0.254468 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.722753 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.230404 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.560629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.052857
Printed all double excitations greater than 0.192889
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 0.352546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2163349511 5.8867734720
2 0.2746799283 7.4744210646
3 0.2965071341 8.0683695466
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.829978851881961
@@ 2 2 -108.771633874634688
@@ 2 3 -108.749806668881448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2947 %
Double Excitation Contribution (+/-): 3.3359 % / 95.3694 %
||T1||/||T2|| : 0.1145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.083849 |
| 6 5 | 1 1 | 11 | | -0.072196 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210727 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652439 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.022757
Printed all double excitations greater than 0.198701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0083 %
Double Excitation Contribution (+/-): 32.5232 % / 52.4686 %
||T1||/||T2|| : 0.4202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.383180 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215525 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.563721 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.580605 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.347193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.077481
Printed all double excitations greater than 0.184382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0776 %
Double Excitation Contribution (+/-): 0.0940 % / 99.8284 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.019698 |
| 4 3 | 1 1 | 10 | | -0.019698 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493408 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493408 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493408 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.005571
Printed all double excitations greater than 0.199922
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218619 5.948932
2 0.277350 7.547087
3 0.298791 8.130507
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218528 5.946445
2 0.277249 7.544320
3 0.298700 8.128039
Converged root to diff. 0.000091 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.747613867844862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2408 %
Double Excitation Contribution (+/-): 3.3570 % / 95.4022 %
||T1||/||T2|| : 0.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.084301 |
| 6 5 | 1 1 | 11 | | -0.067811 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210480 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652605 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.022278
Printed all double excitations greater than 0.198755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4076 %
Double Excitation Contribution (+/-): 32.3284 % / 52.2640 %
||T1||/||T2|| : 0.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.388264 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215716 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.562049 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.579404 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.346247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.078505
Printed all double excitations greater than 0.183948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0779 %
Double Excitation Contribution (+/-): 0.0939 % / 99.8282 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.019733 |
| 4 3 | 1 1 | 10 | | -0.019733 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493367 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493367 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493367 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.005581
Printed all double excitations greater than 0.199922
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= 0.277249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219377 5.969559
2 0.278235 7.571156
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= 0.278235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219338 5.968496
2 0.278197 7.570113
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.768117277609832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2241 %
Double Excitation Contribution (+/-): 3.3641 % / 95.4117 %
||T1||/||T2|| : 0.1113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.084494 |
| 6 5 | 1 1 | 11 | | -0.066325 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210440 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652643 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.022128
Printed all double excitations greater than 0.198772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5523 %
Double Excitation Contribution (+/-): 32.2592 % / 52.1884 %
||T1||/||T2|| : 0.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.390088 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215831 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.561453 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.578924 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.345929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.078873
Printed all double excitations greater than 0.183791
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221579 6.029484
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221496 6.027207
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.824818025720546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1788 %
Double Excitation Contribution (+/-): 3.3785 % / 95.4427 %
||T1||/||T2|| : 0.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.084940 |
| 6 5 | 1 1 | 11 | | -0.062211 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210235 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652801 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.021715
Printed all double excitations greater than 0.198818
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.421209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2601370927 7.0786903766
2 0.3119629291 8.4889431234
3 0.3590372978 9.7699018563
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.786176710269856
@@ 3 2 -108.734350873851525
@@ 3 3 -108.687276505161122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5776 %
Double Excitation Contribution : 93.4224 %
||T1||/||T2|| : 0.2653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.060617 |
| 7 5 | 1 1 | 11 | | 0.246696 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.232256 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.723595 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.562092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.051294
Printed all double excitations greater than 0.193311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0079 %
Double Excitation Contribution : 99.9921 %
||T1||/||T2|| : 0.0089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.006288 |
| 4 2 | 1 1 | 5 | | 0.006288 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490564 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.490564 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.490564 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.490564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7754 %
Double Excitation Contribution : 99.2246 %
||T1||/||T2|| : 0.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.026280 |
| 7 5 | 1 1 | 11 | | 0.082204 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.427242 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.227939 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.831155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.017611
Printed all double excitations greater than 0.199223
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262781 7.150634
2 0.314461 8.556926
3 0.361628 9.840391
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262675 7.147761
2 0.314360 8.554169
3 0.361523 9.837550
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262680 7.147888
2 0.314364 8.554281
3 0.361528 9.837664
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.684786286379179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7424 %
Double Excitation Contribution : 93.2576 %
||T1||/||T2|| : 0.2689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.061094 |
| 7 5 | 1 1 | 11 | | 0.249871 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.231484 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.723264 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.561514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.051932
Printed all double excitations greater than 0.193140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution : 99.9922 %
||T1||/||T2|| : 0.0089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.006261 |
| 4 2 | 1 1 | 5 | | 0.006261 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490338 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.490338 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.490338 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.490338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8149 %
Double Excitation Contribution : 99.1851 %
||T1||/||T2|| : 0.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.026353 |
| 7 5 | 1 1 | 11 | | 0.084512 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.425489 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.229291 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.831298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.018054
Printed all double excitations greater than 0.199183
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= 0.314364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264582 7.199643
2 0.316170 8.603414
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= 0.316170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264512 7.197737
2 0.316102 8.601563
Converged root to diff. 0.000068 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.730212159091181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8613 %
Double Excitation Contribution : 93.1387 %
||T1||/||T2|| : 0.2714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.061435 |
| 7 5 | 1 1 | 11 | | 0.252138 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.230962 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.722990 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.561105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.052388
Printed all double excitations greater than 0.193017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution : 99.9922 %
||T1||/||T2|| : 0.0088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.006256 |
| 4 2 | 1 1 | 5 | | 0.006256 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490176 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.490176 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.490176 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.490176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266503 7.251902
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266429 7.249899
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.779884891763373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9847 %
Double Excitation Contribution : 93.0153 %
||T1||/||T2|| : 0.2740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.061789 |
| 7 5 | 1 1 | 11 | | 0.254468 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.230404 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.722753 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.560629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.052857
Printed all double excitations greater than 0.192889
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 0.352546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2163349482 5.8867733946
2 0.2746799253 7.4744209811
3 0.2965071310 8.0683694631
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.829978854725937
@@ 3 2 -108.771633877701134
@@ 3 3 -108.749806671947894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2947 %
Double Excitation Contribution (+/-): 3.3359 % / 95.3694 %
||T1||/||T2|| : 0.1145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.083849 |
| 7 5 | 1 1 | 11 | | 0.072196 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210727 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652439 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.022757
Printed all double excitations greater than 0.198701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0083 %
Double Excitation Contribution (+/-): 32.5232 % / 52.4686 %
||T1||/||T2|| : 0.4202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.383180 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.580605 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215525 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.563721 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.347193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.077481
Printed all double excitations greater than 0.184382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0776 %
Double Excitation Contribution (+/-): 0.0940 % / 99.8284 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.019698 |
| 4 2 | 1 1 | 5 | | 0.019698 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493408 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.493409 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.493408 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.493408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.005571
Printed all double excitations greater than 0.199922
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218619 5.948932
2 0.277350 7.547087
3 0.298791 8.130507
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218528 5.946445
2 0.277249 7.544320
3 0.298700 8.128039
Converged root to diff. 0.000091 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.747613867846866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2408 %
Double Excitation Contribution (+/-): 3.3570 % / 95.4022 %
||T1||/||T2|| : 0.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.084301 |
| 7 5 | 1 1 | 11 | | 0.067811 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210480 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652605 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.022278
Printed all double excitations greater than 0.198755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4076 %
Double Excitation Contribution (+/-): 32.3284 % / 52.2640 %
||T1||/||T2|| : 0.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.388264 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.579404 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215716 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.562049 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.346247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.078505
Printed all double excitations greater than 0.183948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0779 %
Double Excitation Contribution (+/-): 0.0939 % / 99.8282 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.019733 |
| 4 2 | 1 1 | 5 | | 0.019733 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493367 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.493367 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.493367 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.493367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.005581
Printed all double excitations greater than 0.199922
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= 0.277249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219377 5.969559
2 0.278235 7.571156
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= 0.278235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219338 5.968496
2 0.278197 7.570113
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.768117277608852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2241 %
Double Excitation Contribution (+/-): 3.3641 % / 95.4117 %
||T1||/||T2|| : 0.1113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.084494 |
| 7 5 | 1 1 | 11 | | 0.066325 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210440 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652643 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.022128
Printed all double excitations greater than 0.198772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5523 %
Double Excitation Contribution (+/-): 32.2592 % / 52.1884 %
||T1||/||T2|| : 0.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.390088 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.578924 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215831 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.561453 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.345929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.078873
Printed all double excitations greater than 0.183791
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221579 6.029484
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221496 6.027207
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.824818025720433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1788 %
Double Excitation Contribution (+/-): 3.3785 % / 95.4427 %
||T1||/||T2|| : 0.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.084940 |
| 7 5 | 1 1 | 11 | | 0.062211 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210235 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652801 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.021715
Printed all double excitations greater than 0.198818
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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= 0.362627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2515651843 6.8454368829
2 0.3042272862 8.2784455727
3 0.3178287520 8.6485602841
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.794748618698662
@@ 4 2 -108.742086516739747
@@ 4 3 -108.728485050949033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495917 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495920 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495920 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3784 %
Double Excitation Contribution : 99.6216 %
||T1||/||T2|| : 0.0616
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 | | 0.042349 |
| 3 2 | 1 1 | 3 | | 0.042349 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.290436 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.640642 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.640643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.012303
Printed all double excitations greater than 0.199621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3566 %
Double Excitation Contribution : 99.6434 %
||T1||/||T2|| : 0.0598
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 | | -0.041373 |
| 3 2 | 1 1 | 3 | | -0.041373 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.668724 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.668723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.011943
Printed all double excitations greater than 0.199643
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= 0.317829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252724 6.876961
2 0.305863 8.322964
3 0.319124 8.683795
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= 0.319124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252691 6.876060
2 0.305818 8.321725
3 0.319087 8.682788
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.727227202554218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495921 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495924 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495924 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3922 %
Double Excitation Contribution : 99.6078 %
||T1||/||T2|| : 0.0627
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 | | 0.043137 |
| 3 2 | 1 1 | 3 | | 0.043137 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.288508 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.639929 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.639929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.012525
Printed all double excitations greater than 0.199607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3555 %
Double Excitation Contribution : 99.6445 %
||T1||/||T2|| : 0.0597
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 | | -0.041319 |
| 3 2 | 1 1 | 3 | | -0.041319 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.668112 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.668112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.011925
Printed all double excitations greater than 0.199644
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= 0.305818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253028 6.885246
2 0.306291 8.334609
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= 0.306291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253016 6.884920
2 0.306275 8.334162
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.740038966009735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495924 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495926 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495925 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3953 %
Double Excitation Contribution : 99.6047 %
||T1||/||T2|| : 0.0630
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 | | 0.043316 |
| 3 2 | 1 1 | 3 | | 0.043316 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.287588 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.639998 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.639998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.012575
Printed all double excitations greater than 0.199604
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254336 6.920843
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254304 6.919965
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.792009758103703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495929 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495930 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495930 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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= 0.382204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1730390821 4.7086329462
2 0.2252274134 6.1287496817
3 0.3368483058 9.1661086696
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.873274720873198
@@ 4 2 -108.821086389526727
@@ 4 3 -108.709465497165198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0876 %
Double Excitation Contribution (+/-): 0.0445 % / 99.8679 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.020644 |
| 3 2 | 1 1 | 3 | | -0.020644 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493906 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485239 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485239 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.005919
Printed all double excitations greater than 0.199912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2329 %
Double Excitation Contribution (+/-): 0.1632 % / 99.6038 %
||T1||/||T2|| : 0.0483
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 | | 0.034000 |
| 3 2 | 1 1 | 3 | | -0.034000 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.509372 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.463342 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.463342 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.509372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.009652
Printed all double excitations greater than 0.199767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1308 %
Double Excitation Contribution (+/-): 11.1370 % / 87.7322 %
||T1||/||T2|| : 0.1069
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 | | -0.073095 |
| 3 2 | 1 1 | 3 | | 0.073095 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.410419 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.346905 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.228247 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.426453 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.426454 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.228248 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.346907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.021268
Printed all double excitations greater than 0.198866
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= 0.336848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174347 4.744219
2 0.226836 6.172519
3 0.338462 9.210021
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= 0.338462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174301 4.742966
2 0.226780 6.171004
3 0.338406 9.208485
Converged root to diff. 0.000056 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.707908188356001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0874 %
Double Excitation Contribution (+/-): 0.0445 % / 99.8681 %
||T1||/||T2|| : 0.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.020616 |
| 3 2 | 1 1 | 3 | | -0.020616 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493899 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485274 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485274 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.005912
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2332 %
Double Excitation Contribution (+/-): 0.1605 % / 99.6063 %
||T1||/||T2|| : 0.0483
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 | | 0.034018 |
| 3 2 | 1 1 | 3 | | -0.034018 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.508875 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.464085 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.464085 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.508875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.009657
Printed all double excitations greater than 0.199767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1597 %
Double Excitation Contribution (+/-): 11.1483 % / 87.6920 %
||T1||/||T2|| : 0.1083
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 | | -0.074051 |
| 3 2 | 1 1 | 3 | | 0.074051 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.406449 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.348938 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.228314 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.426333 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.426334 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.228315 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.348939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.021538
Printed all double excitations greater than 0.198837
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= 0.226780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177346 4.825842
2 0.230491 6.271983
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= 0.230491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177248 4.823176
2 0.230374 6.268784
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= 0.230374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177252 4.823261
2 0.230377 6.268885
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.815936501750613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0870 %
Double Excitation Contribution (+/-): 0.0443 % / 99.8687 %
||T1||/||T2|| : 0.0295
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 | | -0.020571 |
| 3 2 | 1 1 | 3 | | -0.020571 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493740 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485496 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485496 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.005900
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2344 %
Double Excitation Contribution (+/-): 0.1542 % / 99.6114 %
||T1||/||T2|| : 0.0485
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 | | 0.034104 |
| 3 2 | 1 1 | 3 | | -0.034104 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.507701 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.465811 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.465811 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.507701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.009682
Printed all double excitations greater than 0.199765
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178623 4.860574
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178588 4.859622
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.867725956878644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0870 %
Double Excitation Contribution (+/-): 0.0442 % / 99.8688 %
||T1||/||T2|| : 0.0295
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 | | -0.020560 |
| 3 2 | 1 1 | 3 | | -0.020560 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493683 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485575 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485575 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.005898
Printed all double excitations greater than 0.199913
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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= 0.608980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0588524665 1.6014570786
2 0.1106202481 3.0101300717
3 0.4035849446 10.9821049888
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.987461336429902
@@ 5 2 -108.935693554891529
@@ 5 3 -108.642728858367917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0875 %
Double Excitation Contribution : 2.9125 %
||T1||/||T2|| : 5.7736
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 | | 0.222342 |
| 6 2 | 1 1 | 13 | | -0.672987 |
| 7 3 | 1 1 | 16 | | -0.672987 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036763 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.036286 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.036286 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036763 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062561 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9375 %
Double Excitation Contribution : 3.0625 %
||T1||/||T2|| : 5.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.695456 |
| 7 3 | 1 1 | 16 | | 0.695456 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039230 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039230 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.035993 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.076771 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.035993 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.076771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.035000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3686 %
Double Excitation Contribution : 7.6314 %
||T1||/||T2|| : 3.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.921240 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.134693 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.069225 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.056388 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.056388 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.069225 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.086919 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.086919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.192217
Printed all double excitations greater than 0.055250
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= 0.403585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135233 3.679890
2 0.138548 3.770087
3 0.431383 11.738533
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= 0.431383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130595 3.553684
2 0.132513 3.605865
3 0.427920 11.644307
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= 0.427920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131623 3.581656
2 0.132856 3.615191
3 0.428356 11.656162
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= 0.428356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131504 3.578399
2 0.132817 3.614122
3 0.428307 11.654814
Converged root to diff. 0.000050 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.618007263042131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0526 %
Double Excitation Contribution : 2.9474 %
||T1||/||T2|| : 5.7383
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 | | 0.338008 |
| 6 2 | 1 1 | 13 | | -0.648763 |
| 7 3 | 1 1 | 16 | | -0.648763 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.037025 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.038575 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.038575 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064108 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197031
Printed all double excitations greater than 0.034336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7881 %
Double Excitation Contribution : 3.2119 %
||T1||/||T2|| : 5.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.694734 |
| 7 3 | 1 1 | 16 | | 0.694734 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039608 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039608 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.036714 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.076554 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.036714 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.076554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8877 %
Double Excitation Contribution : 8.1123 %
||T1||/||T2|| : 3.3656
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 | | 0.892682 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.139515 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.074516 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.074516 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.094772 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.094772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.191716
Printed all double excitations greater than 0.056964
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= 0.132817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155628 4.234860
2 0.191142 5.201238
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= 0.191142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151979 4.135571
2 0.182639 4.969862
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= 0.182639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152532 4.150613
2 0.183952 5.005580
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= 0.183952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152450 4.148383
2 0.183749 5.000065
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= 0.183749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152463 4.148728
2 0.183776 5.000804
Converged root to diff. -0.000027 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.862537636687406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6206 %
Double Excitation Contribution : 3.3794 %
||T1||/||T2|| : 5.3470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.693928 |
| 7 3 | 1 1 | 16 | | 0.693928 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039855 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.042506 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.042506 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039855 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.037121 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.076021 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037121 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.076021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8159 %
Double Excitation Contribution : 3.1841 %
||T1||/||T2|| : 5.5142
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 | | 0.449572 |
| 6 2 | 1 1 | 13 | | -0.613782 |
| 7 3 | 1 1 | 16 | | -0.613782 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.048887 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.041080 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.041080 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063407 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035688
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154435 4.202395
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154315 4.199129
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154322 4.199324
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.891991479631741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6041 %
Double Excitation Contribution : 3.3959 %
||T1||/||T2|| : 5.3336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.693848 |
| 7 3 | 1 1 | 16 | | 0.693848 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039875 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.043437 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.043437 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039875 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.037146 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.075951 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037146 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.075951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036856
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.260745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0246878249 0.6717898900
2 0.0843424415 2.2950745796
3 0.2481850552 6.7534588926
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.021625978016061
@@ 5 2 -108.961971361513079
@@ 5 3 -108.798128747751832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4867 %
Double Excitation Contribution (+/-): 0.1195 % / 0.3937 %
||T1||/||T2|| : 13.9223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.696338 |
| 7 3 | 1 1 | 16 | | 0.696338 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014777 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5114 %
Double Excitation Contribution (+/-): 0.0767 % / 0.4119 %
||T1||/||T2|| : 14.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.702995 |
| 7 3 | 1 1 | 16 | | 0.702995 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014808 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1052 %
Double Excitation Contribution (+/-): 0.1123 % / 0.7825 %
||T1||/||T2|| : 10.5240
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 | | 0.976639 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.019345 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030116 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018919
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.024717 0.672589
2 0.084909 2.310492
3 0.248445 6.760532
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.024717 0.672579
2 0.084898 2.310179
3 0.248440 6.760390
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.797874037146130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4870 %
Double Excitation Contribution (+/-): 0.1194 % / 0.3937 %
||T1||/||T2|| : 13.9254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.696301 |
| 7 3 | 1 1 | 16 | | 0.696301 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014776 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5109 %
Double Excitation Contribution (+/-): 0.0766 % / 0.4125 %
||T1||/||T2|| : 14.2639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.702986 |
| 7 3 | 1 1 | 16 | | 0.702986 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014805 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1051 %
Double Excitation Contribution (+/-): 0.1123 % / 0.7827 %
||T1||/||T2|| : 10.5233
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 | | 0.976608 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.019343 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030132 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018920
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= 0.084898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025075 0.682331
2 0.091407 2.487299
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= 0.091407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025065 0.682049
2 0.091181 2.481171
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= 0.091181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025065 0.682059
2 0.091189 2.481384
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.955124632209206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4901 %
Double Excitation Contribution (+/-): 0.1181 % / 0.3918 %
||T1||/||T2|| : 13.9686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.695854 |
| 7 3 | 1 1 | 16 | | 0.695854 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014624 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5068 %
Double Excitation Contribution (+/-): 0.0749 % / 0.4183 %
||T1||/||T2|| : 14.2035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.702880 |
| 7 3 | 1 1 | 16 | | 0.702880 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014786 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014046
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.025065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025200 0.685725
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.025200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025200 0.685719
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 -109.021114093992352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4911 %
Double Excitation Contribution (+/-): 0.1177 % / 0.3912 %
||T1||/||T2|| : 13.9815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.695711 |
| 7 3 | 1 1 | 16 | | 0.695711 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014575 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014268
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 0.559934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1447128533 3.9378370504
2 0.2754433984 7.4951961428
3 0.4928732606 13.4117636597
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.901600949697084
@@ 6 2 -108.770870404536737
@@ 6 3 -108.553440542412986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9683 %
Double Excitation Contribution : 4.0317 %
||T1||/||T2|| : 4.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.977219 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074090 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.092025 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.045862 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041652 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.049108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5050 %
Double Excitation Contribution : 3.4950 %
||T1||/||T2|| : 5.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.977559 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056185 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.067866 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.045136 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.041062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196474
Printed all double excitations greater than 0.037390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5700 %
Double Excitation Contribution : 65.4300 %
||T1||/||T2|| : 0.7269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.570334 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613925 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.247537 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.162176 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.391624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.117592
Printed all double excitations greater than 0.161778
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149700 4.073550
2 0.280152 7.623319
3 0.496830 13.519429
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149430 4.066192
2 0.279893 7.616276
3 0.496610 13.513434
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149444 4.066587
2 0.279907 7.616656
3 0.496624 13.513833
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.549689575510115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8288 %
Double Excitation Contribution : 4.1712 %
||T1||/||T2|| : 4.7931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.976456 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074673 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.095765 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.048292 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041179 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.050323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4899 %
Double Excitation Contribution : 3.5101 %
||T1||/||T2|| : 5.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.977373 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055890 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.067752 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.044767 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.040943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3568 %
Double Excitation Contribution : 64.6432 %
||T1||/||T2|| : 0.7396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.576291 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609640 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.243691 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.391252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.118923
Printed all double excitations greater than 0.160802
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= 0.279907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161422 4.392503
2 0.291758 7.939146
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= 0.291758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160885 4.377912
2 0.291216 7.924385
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= 0.291216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160909 4.378554
2 0.291240 7.925042
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.755073858533549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4887 %
Double Excitation Contribution : 4.5113 %
||T1||/||T2|| : 4.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.974541 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.075908 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.104394 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.053678 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.053296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4518 %
Double Excitation Contribution : 3.5482 %
||T1||/||T2|| : 5.2137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.976870 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055047 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.067218 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.043770 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.040561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037673
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166214 4.522918
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166021 4.517651
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166028 4.517838
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.880286301540650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3429 %
Double Excitation Contribution : 4.6571 %
||T1||/||T2|| : 4.5247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.973684 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076330 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.107923 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.055813 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.054552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043161
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 0.580970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1049418796 2.8556138061
2 0.2346056288 6.3839439043
3 0.5041370571 13.7182671549
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.941371923343524
@@ 6 2 -108.811708174123240
@@ 6 3 -108.542176745877597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1025 %
Double Excitation Contribution (+/-): 0.1597 % / 0.7378 %
||T1||/||T2|| : 10.5079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.988600 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027649 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022037 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.020978 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.031456 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020914 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.020382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1809 %
Double Excitation Contribution (+/-): 0.0851 % / 0.7340 %
||T1||/||T2|| : 11.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.986244 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028706 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.023874 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.026728 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7529 %
Double Excitation Contribution (+/-): 9.0927 % / 75.1545 %
||T1||/||T2|| : 0.4324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.111721 |
| 6 1 | 1 1 | 1 | | 0.371806 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.630207 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.257591 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.535621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.079380
Printed all double excitations greater than 0.183572
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109890 2.990255
2 0.239045 6.504738
3 0.509852 13.873786
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109556 2.981165
2 0.238741 6.496473
3 0.509457 13.863022
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109579 2.981793
2 0.238762 6.497035
3 0.509487 13.863846
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.536826813182273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0892 %
Double Excitation Contribution (+/-): 0.1567 % / 0.7541 %
||T1||/||T2|| : 10.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.988398 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027246 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022222 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021635 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032574 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020826 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.019898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1802 %
Double Excitation Contribution (+/-): 0.0846 % / 0.7352 %
||T1||/||T2|| : 10.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.986190 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028511 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.023940 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.026551 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8043 %
Double Excitation Contribution (+/-): 8.6341 % / 73.5616 %
||T1||/||T2|| : 0.4654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.111997 |
| 6 1 | 1 1 | 1 | | 0.399295 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.617172 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.250891 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.539077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.084390
Printed all double excitations greater than 0.181324
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= 0.238762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121781 3.313834
2 0.250303 6.811103
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= 0.250303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121379 3.302903
2 0.249918 6.800618
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= 0.249918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121393 3.303271
2 0.249931 6.800969
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.796382792132547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0563 %
Double Excitation Contribution (+/-): 0.1487 % / 0.7950 %
||T1||/||T2|| : 10.2452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.987827 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026135 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023199 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.035160 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1793 %
Double Excitation Contribution (+/-): 0.0832 % / 0.7375 %
||T1||/||T2|| : 10.9933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.985979 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027887 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.024031 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.025990 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018118
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125478 3.414422
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125361 3.411240
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125364 3.411331
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.920949685799428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0462 %
Double Excitation Contribution (+/-): 0.1458 % / 0.8080 %
||T1||/||T2|| : 10.1904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.987607 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025722 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022745 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023694 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.035911 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019532
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 0.559934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1447128533 3.9378370504
2 0.2754433984 7.4951961428
3 0.4928732606 13.4117636597
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.901600949697084
@@ 7 2 -108.770870404536737
@@ 7 3 -108.553440542412986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9683 %
Double Excitation Contribution : 4.0317 %
||T1||/||T2|| : 4.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.977219 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074090 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.045862 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.092025 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041652 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5050 %
Double Excitation Contribution : 3.4950 %
||T1||/||T2|| : 5.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.977559 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056185 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.067866 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.045136 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.041062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196474
Printed all double excitations greater than 0.037390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5700 %
Double Excitation Contribution : 65.4300 %
||T1||/||T2|| : 0.7269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.570334 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.247537 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613925 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.162176 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.391624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.117592
Printed all double excitations greater than 0.161778
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149700 4.073550
2 0.280152 7.623319
3 0.496830 13.519429
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149430 4.066192
2 0.279893 7.616276
3 0.496610 13.513434
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149444 4.066587
2 0.279907 7.616656
3 0.496624 13.513833
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.549689575510115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8288 %
Double Excitation Contribution : 4.1712 %
||T1||/||T2|| : 4.7931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.976456 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074673 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.048292 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.095765 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041179 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.050323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4899 %
Double Excitation Contribution : 3.5101 %
||T1||/||T2|| : 5.2430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.977373 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055890 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.067752 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.044767 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.040943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3568 %
Double Excitation Contribution : 64.6432 %
||T1||/||T2|| : 0.7396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.576291 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.243691 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609640 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.391252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.118923
Printed all double excitations greater than 0.160802
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= 0.279907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161422 4.392503
2 0.291758 7.939146
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= 0.291758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160885 4.377912
2 0.291216 7.924385
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= 0.291216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160909 4.378554
2 0.291240 7.925042
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.755073858533535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4887 %
Double Excitation Contribution : 4.5113 %
||T1||/||T2|| : 4.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.974541 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.075908 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.053678 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.104394 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.053296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4518 %
Double Excitation Contribution : 3.5482 %
||T1||/||T2|| : 5.2137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.976870 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055047 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.067218 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.043770 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.040561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196420
Printed all double excitations greater than 0.037673
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166214 4.522918
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166021 4.517651
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166028 4.517838
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.880286301540650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3429 %
Double Excitation Contribution : 4.6571 %
||T1||/||T2|| : 4.5247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.973684 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076330 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.055813 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.107923 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.054552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043161
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 0.580970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1049418796 2.8556138061
2 0.2346056288 6.3839439043
3 0.5041370571 13.7182671549
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.941371923343524
@@ 7 2 -108.811708174123240
@@ 7 3 -108.542176745877597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1025 %
Double Excitation Contribution (+/-): 0.1597 % / 0.7378 %
||T1||/||T2|| : 10.5079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.988600 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027649 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022037 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.031456 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.020978 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020914 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1809 %
Double Excitation Contribution (+/-): 0.0851 % / 0.7340 %
||T1||/||T2|| : 11.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.986244 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028706 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.023874 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.026728 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7529 %
Double Excitation Contribution (+/-): 9.0927 % / 75.1545 %
||T1||/||T2|| : 0.4324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.111721 |
| 7 1 | 1 1 | 1 | | 0.371806 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.257591 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.630207 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.535621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.079380
Printed all double excitations greater than 0.183572
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109890 2.990255
2 0.239045 6.504738
3 0.509852 13.873786
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109556 2.981165
2 0.238741 6.496473
3 0.509457 13.863022
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109579 2.981793
2 0.238762 6.497035
3 0.509487 13.863846
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.536826813182273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0892 %
Double Excitation Contribution (+/-): 0.1567 % / 0.7541 %
||T1||/||T2|| : 10.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.988398 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027246 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022222 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032574 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021635 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020826 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.019898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1802 %
Double Excitation Contribution (+/-): 0.0846 % / 0.7352 %
||T1||/||T2|| : 10.9992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.986190 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028511 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.023940 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.026551 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8043 %
Double Excitation Contribution (+/-): 8.6341 % / 73.5616 %
||T1||/||T2|| : 0.4654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.111997 |
| 7 1 | 1 1 | 1 | | 0.399295 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.250891 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.617172 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.539077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.084390
Printed all double excitations greater than 0.181324
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= 0.238762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121781 3.313834
2 0.250303 6.811103
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= 0.250303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121379 3.302903
2 0.249918 6.800618
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= 0.249918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121393 3.303271
2 0.249931 6.800969
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.796382792132547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0563 %
Double Excitation Contribution (+/-): 0.1487 % / 0.7950 %
||T1||/||T2|| : 10.2452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.987827 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026135 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.035160 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023199 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1793 %
Double Excitation Contribution (+/-): 0.0832 % / 0.7375 %
||T1||/||T2|| : 10.9933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.985979 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027887 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.024031 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.025990 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018118
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125478 3.414422
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125361 3.411240
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125364 3.411331
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.920949685799428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0462 %
Double Excitation Contribution (+/-): 0.1458 % / 0.8080 %
||T1||/||T2|| : 10.1904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.987607 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025722 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022745 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.035911 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023694 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019532
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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= 0.888822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0084309537 0.2294179196
2 0.0422469118 1.1495969473
3 0.7124554627 19.3868993287
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.037882849292970
@@ 8 2 -109.004066891215103
@@ 8 3 -108.333858340240070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3351 %
Double Excitation Contribution : 1.6649 %
||T1||/||T2|| : 7.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.700620 |
| 7 2 | 1 1 | 3 | | 0.700620 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.025915 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.025915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0693 %
Double Excitation Contribution : 2.9307 %
||T1||/||T2|| : 5.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696307 |
| 7 2 | 1 1 | 3 | | 0.696307 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075709 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4805 %
Double Excitation Contribution : 99.5195 %
||T1||/||T2|| : 0.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.030810 |
| 7 2 | 1 1 | 3 | | 0.030810 |
| 8 1 | 1 2 | 2 | | 0.051862 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690691 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.013863
Printed all double excitations greater than 0.199519
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= 0.712455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065509 1.782583
2 0.092466 2.516137
3 0.743201 20.223523
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= 0.743201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058150 1.582333
2 0.085887 2.337110
3 0.738765 20.102822
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= 0.738765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059259 1.612532
2 0.086877 2.364055
3 0.739424 20.120742
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= 0.739424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059097 1.608118
2 0.086732 2.360111
3 0.739326 20.118086
Converged root to diff. 0.000098 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.306987713885349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4243 %
Double Excitation Contribution : 1.5757 %
||T1||/||T2|| : 7.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.700689 |
| 7 2 | 1 1 | 3 | | 0.700689 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007317 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | -0.007555 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007317 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | 0.007555 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005812 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005812 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.008062 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.008062 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012748 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012748 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.011902 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.006545 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.007202 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014001 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015942 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015491 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | -0.005615 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | 0.005385 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015942 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | -0.005385 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | 0.005615 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.011902 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009701 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.007202 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.006545 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009701 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014001 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015491 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013238 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022224 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | -0.006784 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.005043 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | -0.022224 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.005588 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005885 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | -0.005506 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006663 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.006134 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.006784 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.009568 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.006232 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | 0.005089 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006282 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | -0.008457 |
| 6 1 1 3 | 1 5 2 1 | 4 10 | 300 | 0.005151 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.007437 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | 0.007437 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024294 |
| 2 1 5 3 | 2 4 1 1 | 15 9 | 296 | 0.005151 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024294 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006282 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | 0.005231 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | 0.008457 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.008285 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013238 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | -0.006784 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.006784 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.005043 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.006134 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | -0.022224 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022224 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.005588 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005885 |
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | 0.005506 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006663 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.009568 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.006232 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | -0.005089 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006282 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | -0.008457 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | 0.007437 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.007437 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024294 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006282 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | -0.008457 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024294 |
| 7 6 1 5 | 1 1 1 1 | 1 11 | 507 | 0.005151 |
| 7 6 1 5 | 3 1 1 1 | 3 11 | 509 | -0.005151 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | -0.005231 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.008285 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | -0.007449 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.022095 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.019267 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014001 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007186 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.011535 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.007383 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006792 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006507 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | -0.011902 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.006327 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.006984 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008664 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018816 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | 0.005059 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006852 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.007082 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.009626 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | -0.011902 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | 0.007449 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014001 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.006984 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.006327 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008664 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.022095 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007186 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.011535 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006792 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006507 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006852 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.009626 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.019267 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | -0.005059 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018816 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.007082 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.007383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.005021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0441 %
Double Excitation Contribution : 2.9559 %
||T1||/||T2|| : 5.7298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.695999 |
| 7 2 | 1 1 | 3 | | 0.695999 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.034921 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.076647 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.034921 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.076647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4816 %
Double Excitation Contribution : 99.5184 %
||T1||/||T2|| : 0.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.029497 |
| 7 2 | 1 1 | 3 | | 0.029497 |
| 8 1 | 1 2 | 2 | | 0.053813 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688088 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.013880
Printed all double excitations greater than 0.199518
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= 0.086732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137083 3.730209
2 0.158292 4.307339
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= 0.158292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132611 3.608526
2 0.154075 4.192584
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= 0.154075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132885 3.615976
2 0.154332 4.199596
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= 0.154332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132868 3.615532
2 0.154317 4.199178
Converged root to diff. 0.000015 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.891996859018406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1055 %
Double Excitation Contribution : 1.8945 %
||T1||/||T2|| : 7.1961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.698951 |
| 7 2 | 1 1 | 3 | | 0.698951 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008129 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | -0.007657 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008129 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | 0.007657 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005723 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005723 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.012920 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.005858 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.012920 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.005858 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013183 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013183 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012117 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025647 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023539 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.007553 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014226 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016726 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015951 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016726 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012117 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009926 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023539 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.007553 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025647 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009926 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014226 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015951 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013527 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022681 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | -0.007206 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | -0.022681 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.005804 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005575 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006762 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.006264 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.007206 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.009736 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.006235 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | 0.006848 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006369 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | -0.008304 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008394 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | 0.008394 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024770 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024770 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006369 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | 0.005728 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | 0.008304 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.008481 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013527 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | -0.007206 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.007206 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.006264 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | -0.022681 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022681 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.005804 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005575 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006762 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.009736 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.006235 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | -0.006848 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006369 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | -0.008304 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | 0.008394 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008394 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024770 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006369 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | -0.008304 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024770 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | -0.005728 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.008481 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.014631 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020057 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014226 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007286 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.011705 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.007625 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007042 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006522 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | -0.012117 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009795 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.006541 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011903 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008808 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019281 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006805 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.007032 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.009864 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | -0.012117 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014226 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011903 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009795 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008808 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.006541 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.014631 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007286 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.011705 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007042 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006522 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006805 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.009864 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020057 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019281 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.007032 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.007625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.005506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6035 %
Double Excitation Contribution : 3.3965 %
||T1||/||T2|| : 5.3331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693848 |
| 7 2 | 1 1 | 3 | | 0.693848 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.037149 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075957 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.037149 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036859
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134257 3.653313
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134172 3.650998
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.912142078954233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0950 %
Double Excitation Contribution : 1.9050 %
||T1||/||T2|| : 7.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.698897 |
| 7 2 | 1 1 | 3 | | 0.698897 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008146 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | -0.007658 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008146 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | 0.007658 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005720 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005720 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.013013 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.005882 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.013013 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.005882 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013188 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013188 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012119 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025986 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.005556 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023829 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.007625 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014228 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016733 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015951 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016733 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012119 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009929 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023829 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.007625 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025986 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009929 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.005556 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014228 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015951 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013531 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022685 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | -0.007214 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | -0.022685 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.005806 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005570 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006762 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.006266 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.007214 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.009738 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.006234 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | 0.006883 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006369 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | -0.008298 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008409 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | 0.008409 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024775 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024775 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006369 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | 0.005738 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | 0.008298 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.008485 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013531 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | -0.007214 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.007214 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.006266 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | -0.022685 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022685 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.005806 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005570 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006762 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.009738 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.006234 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | -0.006883 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006369 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | -0.008298 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | 0.008409 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008409 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024775 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006369 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | -0.008298 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024775 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | -0.005738 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.008485 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.014481 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020064 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014228 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007287 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.011705 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.007626 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007047 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006521 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | -0.012119 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010106 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.006617 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012263 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008810 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019282 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006801 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.007029 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.009868 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | -0.012119 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014228 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012263 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010106 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008810 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.006617 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.014481 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007287 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.011705 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007047 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006521 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006801 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.009868 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020064 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019282 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.007029 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.007626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.005521
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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= 0.714657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0489789312 1.3327845145
2 0.0808451394 2.1999081486
3 0.6086270610 16.5615847985
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.997334871786350
@@ 8 2 -108.965468663605904
@@ 8 3 -108.437686741926456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5272 %
Double Excitation Contribution (+/-): 0.0867 % / 0.3861 %
||T1||/||T2|| : 14.5089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.703449 |
| 7 2 | 1 1 | 3 | | 0.703449 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004283 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004095 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004283 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004095 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003159 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003159 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007705 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003024 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007705 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003024 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007220 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007220 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009080 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004844 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008406 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004844 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005350 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006891 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009080 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005350 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008406 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006797 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011597 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003586 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002780 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007187 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003154 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002859 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003544 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003357 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003103 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003188 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003112 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004744 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003380 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004660 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004899 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003256 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004075 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004264 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004733 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003858 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004064 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003495 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005470 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.009325 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013576 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002886 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012368 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003086 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003988 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004302 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006797 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003586 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003188 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002780 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007187 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003103 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011597 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003154 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002859 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003544 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003357 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003112 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004744 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003380 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004660 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003858 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004899 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003086 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003988 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004064 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.009325 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013576 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002886 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003495 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012368 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003256 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004264 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004075 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005470 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004733 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004302 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003291 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.007937 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009929 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007218 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003772 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004908 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006068 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003924 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003658 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003383 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005462 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006209 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005257 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004542 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006279 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003487 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003629 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005081 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005462 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006209 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003291 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007218 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006891 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005257 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004542 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.007937 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003772 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004908 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006068 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003658 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003383 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005081 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009929 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003487 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006279 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003629 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.002750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0625 %
Double Excitation Contribution (+/-): 0.1014 % / 0.8361 %
||T1||/||T2|| : 10.2795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.702522 |
| 7 2 | 1 1 | 3 | | 0.702522 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.020465 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.039665 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.020465 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.039665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0501 %
Double Excitation Contribution (+/-): 0.5065 % / 98.4433 %
||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 | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.026405 |
| 8 1 | 1 2 | 2 | | -0.096876 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690899 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.020495
Printed all double excitations greater than 0.198947
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= 0.608627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.061080 1.662083
2 0.092794 2.525063
3 0.615223 16.741065
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= 0.615223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.060439 1.644638
2 0.092147 2.507441
3 0.614836 16.730543
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= 0.614836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.060476 1.645641
2 0.092184 2.508441
3 0.614859 16.731157
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.431455072756251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5242 %
Double Excitation Contribution (+/-): 0.0832 % / 0.3925 %
||T1||/||T2|| : 14.4631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.703323 |
| 7 2 | 1 1 | 3 | | 0.703323 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004370 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004100 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004370 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004100 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003158 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003158 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.008122 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003130 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.008122 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003130 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007260 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007260 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003096 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010127 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004882 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008422 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004882 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005377 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006533 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010127 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003096 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005377 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008422 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006819 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011627 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003610 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002839 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007211 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003175 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002837 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003555 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003364 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003114 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003217 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003162 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004755 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003391 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004871 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004892 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003264 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004076 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004253 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004746 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003941 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004141 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003527 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005484 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.008574 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013699 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002904 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012394 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003091 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003987 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004324 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006819 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003610 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003217 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002839 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007211 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003114 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011627 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003175 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002837 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003555 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003364 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003162 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004755 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003391 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004871 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003941 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004892 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003091 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003987 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004141 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.008574 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013699 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002904 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003527 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012394 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003264 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004253 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004076 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005484 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004746 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004324 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003074 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.007247 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009951 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007234 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003778 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004911 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006078 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003943 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003682 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003383 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005478 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006228 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004113 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004555 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006310 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003491 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003626 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005099 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005478 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006228 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003074 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007234 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006533 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004113 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004555 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.007247 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003778 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004911 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006078 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003682 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003383 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005099 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009951 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003491 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006310 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003626 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.002759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0612 %
Double Excitation Contribution (+/-): 0.0978 % / 0.8410 %
||T1||/||T2|| : 10.2722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.702414 |
| 7 2 | 1 1 | 3 | | 0.702414 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.020338 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.039413 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.020338 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.039413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0688 %
Double Excitation Contribution (+/-): 0.5099 % / 98.4214 %
||T1||/||T2|| : 0.1039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.026845 |
| 8 1 | 1 2 | 2 | | -0.097691 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690608 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.020676
Printed all double excitations greater than 0.198928
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= 0.092184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091150 2.480316
2 0.123679 3.365490
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= 0.123679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090012 2.449344
2 0.122475 3.332707
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= 0.122475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090055 2.450533
2 0.122520 3.333946
Converged root to diff. -0.000046 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.923793545925221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5075 %
Double Excitation Contribution (+/-): 0.0752 % / 0.4173 %
||T1||/||T2|| : 14.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702901 |
| 7 2 | 1 1 | 3 | | 0.702901 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004667 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004090 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004667 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004090 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003170 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003170 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009281 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003430 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009281 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003430 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007380 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007380 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005902 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012654 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004962 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008402 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004962 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005485 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005518 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012654 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005902 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005485 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008402 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006869 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011671 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003659 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002963 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007265 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003215 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003579 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003374 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003139 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003288 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003281 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004777 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003413 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005455 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004878 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003283 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004076 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004216 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004773 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.004170 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004329 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003604 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005515 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006447 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013881 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002925 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012421 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003103 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003982 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004378 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006869 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003659 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003288 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002963 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007265 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003139 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011671 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003215 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003579 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003374 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003281 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004777 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003413 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005455 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.004170 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004878 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003103 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003982 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004329 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006447 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013881 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002925 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003604 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012421 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003283 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004216 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004076 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005515 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004773 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004378 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005327 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009899 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007256 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003783 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004885 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006066 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003958 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003748 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003376 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005515 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006261 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.005138 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004585 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006322 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003498 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003613 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005144 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005515 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006261 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007256 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005518 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.005138 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004585 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005327 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003783 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004885 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006066 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003748 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003376 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005144 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009899 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003498 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006322 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003613 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.002807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0604 %
Double Excitation Contribution (+/-): 0.0892 % / 0.8504 %
||T1||/||T2|| : 10.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.702071 |
| 7 2 | 1 1 | 3 | | 0.702071 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.019596 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.038169 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.019596 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.038169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019387
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.090055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091226 2.482389
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.091226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091186 2.481287
Converged root to diff. 0.000040 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.955128182872542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5067 %
Double Excitation Contribution (+/-): 0.0749 % / 0.4184 %
||T1||/||T2|| : 14.2023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702880 |
| 7 2 | 1 1 | 3 | | 0.702880 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004679 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004089 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004679 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004089 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003170 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003170 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009327 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003444 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009327 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003444 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007383 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007383 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006009 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012747 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004962 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008396 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004962 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005489 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005474 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012747 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006009 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005489 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008396 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006870 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011671 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003659 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002965 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007266 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003216 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003580 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003374 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003140 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003291 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003284 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004777 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003413 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005480 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004876 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003283 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004076 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004214 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004774 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.004178 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004334 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003607 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005517 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006369 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013875 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002923 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012420 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003103 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003981 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004381 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006870 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003659 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003291 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002965 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007266 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003140 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011671 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003216 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003580 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003374 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003284 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004777 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003413 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005480 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.004178 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004876 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003103 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003981 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004334 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006369 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013875 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002923 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003607 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012420 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003283 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004214 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004076 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005517 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004774 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004381 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005260 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009891 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007257 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003784 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004883 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006064 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003956 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003752 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003376 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005516 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006261 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.005258 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004587 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006319 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003497 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003611 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005146 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005516 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006261 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007257 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005474 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.005258 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004587 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005260 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003784 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004883 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006064 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003752 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003376 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005146 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009891 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003497 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006319 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003611 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.002809
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5262112883
Total MP2 energy: -109.1285090717
Total CC2 energy: -109.1810602745
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6022408 | 16.38781 | 132176.580 | 80.94 |
| ^1Ag | 2 | 0.7254680 | 19.74099 | 159221.818 | 25.93 |
| ^1Ag | 3 | 0.7609138 | 20.70552 | 167001.270 | 24.30 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5466432 | 14.87492 | 119974.312 | 94.54 |
| ^3Ag | 2 | 0.7693712 | 20.93566 | 168857.469 | 39.09 |
| ^3Ag | 3 | 0.7695892 | 20.94159 | 168905.304 | 43.71 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4686179 | 12.75174 | 102849.749 | 75.12 |
| ^1B3u | 2 | 0.8759923 | 23.83696 | 192258.082 | 52.52 |
| ^1B3u | 3 | 0.9115604 | 24.80482 | 200064.388 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4072206 | 11.08104 | 89374.597 | 94.40 |
| ^3B3u | 2 | 0.8424612 | 22.92454 | 184898.865 | 69.30 |
| ^3B3u | 3 | 0.9115544 | 24.80466 | 200063.070 | 0.30 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4686170 | 12.75172 | 102849.550 | 75.12 |
| ^1B2u | 2 | 0.8759922 | 23.83696 | 192258.070 | 52.52 |
| ^1B2u | 3 | 0.9115604 | 24.80482 | 200064.389 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4072187 | 11.08099 | 89374.180 | 94.40 |
| ^3B2u | 2 | 0.8424602 | 22.92451 | 184898.646 | 69.30 |
| ^3B2u | 3 | 0.9115619 | 24.80486 | 200064.703 | 0.57 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7609139 | 20.70552 | 167001.287 | 14.08 |
| ^1B1g | 2 | 0.7670738 | 20.87314 | 168353.235 | 13.25 |
| ^1B1g | 3 | 0.8210340 | 22.34147 | 180196.123 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7662690 | 20.85124 | 168176.600 | 37.89 |
| ^3B1g | 2 | 0.7693709 | 20.93565 | 168857.397 | 39.09 |
| ^3B1g | 3 | 0.8210328 | 22.34144 | 180195.860 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2977944 | 8.10340 | 65358.311 | 97.17 |
| ^1B1u | 2 | 0.3546556 | 9.65067 | 77837.906 | 95.84 |
| ^1B1u | 3 | 0.4971527 | 13.52821 | 109112.408 | 92.91 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1631639 | 4.43992 | 35810.337 | 99.38 |
| ^3B1u | 2 | 0.2173254 | 5.91373 | 47697.418 | 99.35 |
| ^3B1u | 3 | 0.3377257 | 9.18998 | 74122.212 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2562800 | 6.97373 | 56246.965 | 93.92 |
| ^1B2g | 2 | 0.4247927 | 11.55920 | 93231.224 | 97.31 |
| ^1B2g | 3 | 0.6693681 | 18.21443 | 146909.315 | 79.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2182149 | 5.93793 | 47892.639 | 98.35 |
| ^3B2g | 2 | 0.3773578 | 10.26843 | 82820.466 | 99.22 |
| ^3B2g | 3 | 0.6513252 | 17.72346 | 142949.351 | 95.78 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2562800 | 6.97373 | 56246.965 | 93.92 |
| ^1B3g | 2 | 0.4247927 | 11.55920 | 93231.224 | 97.31 |
| ^1B3g | 3 | 0.6693681 | 18.21443 | 146909.315 | 79.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2182149 | 5.93793 | 47892.639 | 98.35 |
| ^3B3g | 2 | 0.3773578 | 10.26843 | 82820.466 | 99.22 |
| ^3B3g | 3 | 0.6513252 | 17.72346 | 142949.351 | 95.78 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2649246 | 7.20897 | 58144.237 | 97.80 |
| ^1Au | 2 | 0.2977943 | 8.10340 | 65358.304 | 97.17 |
| ^1Au | 3 | 1.1112409 | 30.23840 | 243889.188 | 85.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2173242 | 5.91369 | 47697.151 | 99.35 |
| ^3Au | 2 | 0.2588492 | 7.04365 | 56810.833 | 99.12 |
| ^3Au | 3 | 1.1074668 | 30.13570 | 243060.864 | 95.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5788194588
2 ^1Ag -108.4555922834
3 ^1Ag -108.4201464958
1 ^3Ag -108.6344170817
2 ^3Ag -108.4116890280
3 ^3Ag -108.4114710754
1 ^1B3u -108.7124423313
2 ^1B3u -108.3050679900
3 ^1B3u -108.2694998443
1 ^3B3u -108.7738396420
2 ^3B3u -108.3385990497
3 ^3B3u -108.2695058468
1 ^1B2u -108.7124432396
2 ^1B2u -108.3050680434
3 ^1B2u -108.2694998399
1 ^3B2u -108.7738415432
2 ^3B2u -108.3386000477
3 ^3B2u -108.2694984086
1 ^1B1g -108.4201464163
2 ^1B1g -108.4139864871
3 ^1B1g -108.3600263176
1 ^3B1g -108.4147912974
2 ^3B1g -108.4116893590
3 ^3B1g -108.3600275165
1 ^1B1u -108.8832658958
2 ^1B1u -108.8264046779
3 ^1B1u -108.6839075596
1 ^3B1u -109.0178963700
2 ^3B1u -108.9637348444
3 ^3B1u -108.8433346220
1 ^1B2g -108.9247802449
2 ^1B2g -108.7562675565
3 ^1B2g -108.5116921775
1 ^3B2g -108.9628453538
2 ^3B2g -108.8037024610
3 ^3B2g -108.5297351000
1 ^1B3g -108.9247802449
2 ^1B3g -108.7562675565
3 ^1B3g -108.5116921775
1 ^3B3g -108.9628453538
2 ^3B3g -108.8037024610
3 ^3B3g -108.5297351000
1 ^1Au -108.9161356355
2 ^1Au -108.8832659292
3 ^1Au -108.0698193575
1 ^3Au -108.9637360624
2 ^3Au -108.9222110706
3 ^3Au -108.0735934811
Total SCF energy: -108.5262112883
Total RSTAR energy: -109.1810602745
Total CCSD energy: -108.9947017543
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2167640 | 5.89845 | 47574.197 | 0.56 |
| ^1Ag | 2 | 0.2866378 | 7.79981 | 62909.719 | 0.00 |
| ^1Ag | 3 | 0.3554596 | 9.67255 | 78014.372 | 2.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2164400 | 5.88963 | 47503.098 | 0.08 |
| ^3Ag | 2 | 0.3946168 | 10.73807 | 86608.380 | 6.36 |
| ^3Ag | 3 | 0.4040043 | 10.99352 | 88668.702 | 1.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3258634 | 8.86719 | 71518.748 | 12.66 |
| ^1B3u | 2 | 0.3705212 | 10.08240 | 81320.012 | 0.01 |
| ^1B3u | 3 | 0.4212086 | 11.46167 | 92444.593 | 3.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2836056 | 7.71730 | 62244.236 | 1.00 |
| ^3B3u | 2 | 0.3406974 | 9.27085 | 74774.426 | 41.30 |
| ^3B3u | 3 | 0.3525463 | 9.59327 | 77374.974 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3258634 | 8.86719 | 71518.747 | 12.66 |
| ^1B2u | 2 | 0.3705212 | 10.08240 | 81320.012 | 0.01 |
| ^1B2u | 3 | 0.4212086 | 11.46167 | 92444.593 | 3.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2836056 | 7.71730 | 62244.237 | 1.00 |
| ^3B2u | 2 | 0.3406974 | 9.27085 | 74774.434 | 41.30 |
| ^3B2u | 3 | 0.3525464 | 9.59328 | 77374.989 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2866379 | 7.79981 | 62909.739 | 0.00 |
| ^1B1g | 2 | 0.3554582 | 9.67251 | 78014.066 | 1.23 |
| ^1B1g | 3 | 0.3626267 | 9.86757 | 79587.354 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2164401 | 5.88963 | 47503.102 | 0.08 |
| ^3B1g | 2 | 0.2777730 | 7.55859 | 60964.127 | 0.25 |
| ^3B1g | 3 | 0.3822039 | 10.40030 | 83884.055 | 2.61 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2003220 | 5.45104 | 43965.587 | 95.27 |
| ^1B1u | 2 | 0.2838851 | 7.72491 | 62305.567 | 95.25 |
| ^1B1u | 3 | 0.6089803 | 16.57120 | 133655.737 | 85.58 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0125318 | 0.34101 | 2750.405 | 99.53 |
| ^3B1u | 2 | 0.1071818 | 2.91657 | 23523.694 | 99.42 |
| ^3B1u | 3 | 0.2607455 | 7.09525 | 57227.016 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1895192 | 5.15708 | 41594.654 | 94.49 |
| ^1B2g | 2 | 0.3246027 | 8.83289 | 71242.057 | 96.09 |
| ^1B2g | 3 | 0.5599340 | 15.23658 | 122891.312 | 51.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1405366 | 3.82420 | 30844.222 | 98.96 |
| ^3B2g | 2 | 0.2716018 | 7.39066 | 59609.702 | 99.14 |
| ^3B2g | 3 | 0.5809699 | 15.80900 | 127508.156 | 84.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1895192 | 5.15708 | 41594.654 | 94.49 |
| ^1B3g | 2 | 0.3246027 | 8.83289 | 71242.057 | 96.09 |
| ^1B3g | 3 | 0.5599340 | 15.23658 | 122891.312 | 51.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1405366 | 3.82420 | 30844.222 | 98.96 |
| ^3B3g | 2 | 0.2716018 | 7.39066 | 59609.702 | 99.14 |
| ^3B3g | 3 | 0.5809699 | 15.80900 | 127508.156 | 84.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1772136 | 4.82223 | 38893.879 | 96.93 |
| ^1Au | 2 | 0.2003223 | 5.45105 | 43965.667 | 95.27 |
| ^1Au | 3 | 0.8888218 | 24.18607 | 195073.843 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1071813 | 2.91655 | 23523.587 | 99.42 |
| ^3Au | 2 | 0.1488116 | 4.04937 | 32660.371 | 99.01 |
| ^3Au | 3 | 0.7146572 | 19.44681 | 156849.129 | 1.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7779377626
2 ^1Ag -108.7080639791
3 ^1Ag -108.6392421180
1 ^3Ag -108.7782617103
2 ^3Ag -108.6000849366
3 ^3Ag -108.5906974199
1 ^1B3u -108.6688383608
2 ^1B3u -108.6241805118
3 ^1B3u -108.5734931940
1 ^3B3u -108.7110961452
2 ^3B3u -108.6540043987
3 ^3B3u -108.6421554295
1 ^1B2u -108.6688383609
2 ^1B2u -108.6241805117
3 ^1B2u -108.5734931939
1 ^3B2u -108.7110961403
2 ^3B2u -108.6540043620
3 ^3B2u -108.6421553615
1 ^1B1g -108.7080638911
2 ^1B1g -108.6392435116
3 ^1B1g -108.6320750843
1 ^3B1g -108.7782616943
2 ^3B1g -108.7169287519
3 ^3B1g -108.6124978743
1 ^1B1u -108.7943797974
2 ^1B1u -108.7108166983
3 ^1B1u -108.3857214043
1 ^3B1u -108.9821699882
2 ^3B1u -108.8875199193
3 ^3B1u -108.7339562833
1 ^1B2g -108.8051825637
2 ^1B2g -108.6700990573
3 ^1B2g -108.4347677314
1 ^3B2g -108.8541651357
2 ^3B2g -108.7230999653
3 ^3B2g -108.4137318431
1 ^1B3g -108.8051825637
2 ^1B3g -108.6700990573
3 ^1B3g -108.4347677314
1 ^3B3g -108.8541651357
2 ^3B3g -108.7230999653
3 ^3B3g -108.4137318431
1 ^1Au -108.8174882021
2 ^1Au -108.7943794360
3 ^1Au -108.1058799172
1 ^3Au -108.8875204054
2 ^3Au -108.8458901516
3 ^3Au -108.2800445298
Total SCF energy: -108.5262112883
Total RSTAR energy: -108.9947017543
Total CC3 energy: -109.0463138030
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1755787 | 4.77774 | 38535.067 | 0.43 |
| ^1Ag | 2 | 0.2543054 | 6.92000 | 55813.576 | 0.00 |
| ^1Ag | 3 | 0.3062717 | 8.33408 | 67218.860 | 0.75 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1785879 | 4.85962 | 39195.508 | 0.09 |
| ^3Ag | 2 | 0.3269561 | 8.89693 | 71758.564 | 4.88 |
| ^3Ag | 3 | 0.3485217 | 9.48376 | 76491.669 | 0.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2664289 | 7.24990 | 58474.387 | 6.98 |
| ^1B3u | 2 | 0.3161016 | 8.60156 | 69376.291 | 0.01 |
| ^1B3u | 3 | 0.3615275 | 9.83766 | 79346.118 | 0.81 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2214958 | 6.02721 | 48612.704 | 1.18 |
| ^3B3u | 2 | 0.2781965 | 7.57011 | 61057.079 | 15.55 |
| ^3B3u | 3 | 0.2986999 | 8.12804 | 65557.058 | 0.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2664289 | 7.24990 | 58474.387 | 6.98 |
| ^1B2u | 2 | 0.3161016 | 8.60156 | 69376.291 | 0.01 |
| ^1B2u | 3 | 0.3615275 | 9.83766 | 79346.118 | 0.81 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2214958 | 6.02721 | 48612.704 | 1.18 |
| ^3B2u | 2 | 0.2781965 | 7.57011 | 61057.079 | 15.55 |
| ^3B2u | 3 | 0.2986999 | 8.12804 | 65557.058 | 0.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2543040 | 6.91997 | 55813.286 | 0.00 |
| ^1B1g | 2 | 0.3062748 | 8.33416 | 67219.556 | 0.40 |
| ^1B1g | 3 | 0.3190866 | 8.68279 | 70031.413 | 0.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1785878 | 4.85962 | 39195.501 | 0.09 |
| ^3B1g | 2 | 0.2303773 | 6.26889 | 50561.973 | 0.23 |
| ^3B1g | 3 | 0.3384056 | 9.20849 | 74271.447 | 1.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1543223 | 4.19932 | 33869.835 | 96.60 |
| ^1B1u | 2 | 0.1837762 | 5.00080 | 40334.206 | 96.82 |
| ^1B1u | 3 | 0.4283065 | 11.65481 | 94002.419 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0251997 | 0.68572 | 5530.697 | 99.49 |
| ^3B1u | 2 | 0.0911892 | 2.48138 | 20013.709 | 99.51 |
| ^3B1u | 3 | 0.2484398 | 6.76039 | 54526.226 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1660275 | 4.51784 | 36438.824 | 95.34 |
| ^1B2g | 2 | 0.2912399 | 7.92504 | 63919.779 | 96.45 |
| ^1B2g | 3 | 0.4966242 | 13.51383 | 108996.418 | 35.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1253641 | 3.41133 | 27514.243 | 99.05 |
| ^3B2g | 2 | 0.2499310 | 6.80097 | 54853.516 | 99.18 |
| ^3B2g | 3 | 0.5094870 | 13.86385 | 111819.468 | 17.80 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1660275 | 4.51784 | 36438.824 | 95.34 |
| ^1B3g | 2 | 0.2912399 | 7.92504 | 63919.779 | 96.45 |
| ^1B3g | 3 | 0.4966242 | 13.51383 | 108996.418 | 35.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1253641 | 3.41133 | 27514.243 | 99.05 |
| ^3B3g | 2 | 0.2499310 | 6.80097 | 54853.516 | 99.18 |
| ^3B3g | 3 | 0.5094870 | 13.86385 | 111819.468 | 17.80 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1341717 | 3.65100 | 29447.289 | 98.09 |
| ^1Au | 2 | 0.1543169 | 4.19918 | 33868.654 | 96.60 |
| ^1Au | 3 | 0.7393261 | 20.11809 | 162263.319 | 0.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0911856 | 2.48129 | 20012.930 | 99.51 |
| ^3Au | 2 | 0.1225203 | 3.33395 | 26890.088 | 99.06 |
| ^3Au | 3 | 0.6148587 | 16.73116 | 134945.892 | 1.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8707351190
2 ^1Ag -108.7920084389
3 ^1Ag -108.7400421405
1 ^3Ag -108.8677259279
2 ^3Ag -108.7193577238
3 ^3Ag -108.6977921140
1 ^1B3u -108.7798848918
2 ^1B3u -108.7302121591
3 ^1B3u -108.6847862864
1 ^3B3u -108.8248180257
2 ^3B3u -108.7681172776
3 ^3B3u -108.7476138678
1 ^1B2u -108.7798848918
2 ^1B2u -108.7302121591
3 ^1B2u -108.6847862864
1 ^3B2u -108.8248180257
2 ^3B2u -108.7681172776
3 ^3B2u -108.7476138678
1 ^1B1g -108.7920097581
2 ^1B1g -108.7400389660
3 ^1B1g -108.7272272026
1 ^3B1g -108.8677259569
2 ^3B1g -108.8159365018
3 ^3B1g -108.7079081884
1 ^1B1u -108.8919914796
2 ^1B1u -108.8625376367
3 ^1B1u -108.6180072630
1 ^3B1u -109.0211140940
2 ^3B1u -108.9551246322
3 ^3B1u -108.7978740371
1 ^1B2g -108.8802863015
2 ^1B2g -108.7550738585
3 ^1B2g -108.5496895755
1 ^3B2g -108.9209496858
2 ^3B2g -108.7963827921
3 ^3B2g -108.5368268132
1 ^1B3g -108.8802863015
2 ^1B3g -108.7550738585
3 ^1B3g -108.5496895755
1 ^3B3g -108.9209496858
2 ^3B3g -108.7963827921
3 ^3B3g -108.5368268132
1 ^1Au -108.9121420790
2 ^1Au -108.8919968590
3 ^1Au -108.3069877139
1 ^3Au -108.9551281829
2 ^3Au -108.9237935459
3 ^3Au -108.4314550728
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1539.734 309.780
Date and time (Linux) : Wed Oct 9 09:19:51 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 40 seconds
Total wall time used in DALTON: 5 minutes 10 seconds
Date and time (Linux) : Wed Oct 9 09:19:51 2019
Host name : nazare020.cluster
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