loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0cfeaa5ba4
BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-22.out

16838 lines
723 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 09:08:50 2019
Host name : nazare077.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 2.200
*******************************************************************
*********** 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 1.10000000 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 1.1000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
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: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.489449 0.000000 1.000000 0.000000
IC 9.489449 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53256.94 MHz ( 1.776460 cm-1)
@ Nuclear repulsion energy : 22.272727272727 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: 0.06 seconds
Total wall time used in HERMIT: 0.04 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
-15.693184 -1.339667 -0.490421
Huckel EHT eigenvalues for symmetry : 2
-0.636431
Huckel EHT eigenvalues for symmetry : 3
-0.636431
Huckel EHT eigenvalues for symmetry : 5
-15.688804 -0.821373 -0.244149
Huckel EHT eigenvalues for symmetry : 6
-0.380969
Huckel EHT eigenvalues for symmetry : 7
-0.380969
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:08:50 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 -108.663221801 2.48D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012799
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.926012325 3.59D-01 -2.63D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002365
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.933369721 7.76D-02 -7.36D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006607
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.933831675 1.44D-02 -4.62D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006045
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.933849184 1.58D-03 -1.75D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006137
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.933849385 1.10D-04 -2.01D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006127
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.933849386 1.00D-05 -7.58D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006128
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.933849386 1.15D-06 -1.05D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006128
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.933849386 2.41D-07 -1.14D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.933849385538 2.41D-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 -15.70812910 -1.42343613 -0.62057671 0.82364261 0.88000956
1.77959841 2.72381722 3.84386159
2 B3u -0.58179576 0.88892462 1.81965949
3 B2u -0.58179576 0.88892462 1.81965949
4 B1g 1.77959841
5 B1u -15.70573395 -0.79569814 0.56668223 1.01917993 1.50652307
2.25496489 3.15508964 4.14410173
6 B2g 0.14132424 1.03684490 2.92100807
7 B3g 0.14132424 1.03684490 2.92100807
8 Au 2.25496489
E(LUMO) : 0.14132424 au (symmetry 7)
- E(HOMO) : -0.58179576 au (symmetry 3)
------------------------------------------
gap : 0.72312000 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.933849385538
@ Nuclear repulsion: 22.272727272727
@ Electronic energy: -131.206576658265
@ Final gradient norm: 0.000000240666
Date and time (Linux) : Wed Oct 9 09:08:50 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 -0.0039 -0.0121 -0.3316 -0.2703 0.0000 0.2617
2 N :s 0.0024 0.6630 0.2004 -1.3015 -1.2097 0.0000 0.7202
3 N :s 0.0004 -0.1786 0.2120 1.4046 1.6730 -0.0000 -0.9062
4 N :pz -0.0019 -0.2974 0.6718 0.4267 -0.6865 0.0000 -0.5501
5 N :pz 0.0013 0.0986 -0.0907 -0.8999 0.9124 0.0000 0.7569
6 N :dxx -0.0007 -0.0054 0.0026 -0.0554 -0.0885 -0.3314 0.3518
7 N :dyy -0.0007 -0.0054 0.0026 -0.0554 -0.0885 0.3314 0.3518
8 N :dzz -0.0005 0.0180 -0.0185 -0.1304 -0.0737 0.0000 -0.3250
Orbital 8
1 N :s 0.2844
2 N :s 2.4229
3 N :s -0.5299
4 N :pz -0.1753
5 N :pz 0.0934
6 N :dxx -0.5013
7 N :dyy -0.5013
8 N :dzz -0.5808
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6225 -0.9772 0.3767
2 N :px -0.0167 1.0738 -0.2250
3 N :dxz -0.0456 0.0999 0.5976
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6225 -0.9772 0.3767
2 N :py -0.0167 1.0738 -0.2250
3 N :dyz -0.0456 0.0999 0.5976
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6627
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7076 0.0048 0.0214 -0.1627 0.6688 -0.0000 0.0321
2 N :s 0.0025 0.6728 -0.3682 -0.4203 2.6865 -0.0000 0.2583
3 N :s -0.0013 0.0489 -2.8493 0.9738 -7.4520 0.0000 2.6890
4 N :pz -0.0026 0.3005 0.1964 -1.0464 -0.3823 -0.0000 -1.3704
5 N :pz 0.0018 -0.0390 2.1869 0.7744 2.8629 -0.0000 -0.9485
6 N :dxx -0.0006 0.0019 0.0009 -0.0071 0.1480 -0.3809 -0.2828
7 N :dyy -0.0006 0.0019 0.0009 -0.0071 0.1480 0.3809 -0.2828
8 N :dzz 0.0002 -0.0098 -0.0362 -0.1981 0.0372 -0.0000 0.7666
Orbital 8
1 N :s -0.0638
2 N :s 1.2596
3 N :s 2.7625
4 N :pz 0.5181
5 N :pz -1.3074
6 N :dxx -0.6369
7 N :dyy -0.6369
8 N :dzz -0.6969
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6417 1.0731 -0.2333
2 N :px 0.3286 -1.6130 -0.3173
3 N :dxz 0.0131 0.0460 1.0361
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6417 1.0731 -0.2333
2 N :py 0.3286 -1.6130 -0.3173
3 N :dyz 0.0131 0.0460 1.0361
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7618
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 09:08:50 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7081
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7057
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 : -109.2652969186349878
Iter. 1: Coupled cluster CC2 energy : -109.2650293707202138
Iter. 2: Coupled cluster CC2 energy : -109.2714860326966857
Iter. 3: Coupled cluster CC2 energy : -109.2724400571524654
Iter. 4: Coupled cluster CC2 energy : -109.2724316676717820
Iter. 5: Coupled cluster CC2 energy : -109.2724356621274779
Iter. 6: Coupled cluster CC2 energy : -109.2724362075685605
Iter. 7: Coupled cluster CC2 energy : -109.2724362069268693
CC2 energy converged to within 0.10D-07 is -109.272436206927
Final 2-norm of the CC vector function: 4.06927071D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9338493855
Total MP2 energy: -109.2652969186
Total CC2 energy: -109.2724362069
+--------------------------------------------+
! 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. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.576
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9195048589 25.0209999998
2 1.0189741775 27.7276978443
3 1.0431045853 28.3843196419
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.352931347978071
@@ 1 2 -108.253462029416482
@@ 1 3 -108.229331621622364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5481 %
Double Excitation Contribution : 7.4519 %
||T1||/||T2|| : 3.5241
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 | | 0.940867 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.064393 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.134611 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.134610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7477 %
Double Excitation Contribution : 4.2523 %
||T1||/||T2|| : 4.7452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.903380 |
| 2 2 | 1 1 | 11 | | 0.234779 |
| 3 3 | 1 1 | 13 | | 0.234779 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | -0.051235 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.091893 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.091893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8499 %
Double Excitation Contribution : 7.1501 %
||T1||/||T2|| : 3.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.268016 |
| 1 1 | 2 2 | 7 | | 0.815111 |
| 2 2 | 1 1 | 11 | | -0.302971 |
| 3 3 | 1 1 | 13 | | -0.302971 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.054657 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.054637 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.075838 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.095536 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.095537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192717
Printed all double excitations greater than 0.053479
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8679906807 23.6192279038
2 0.9651168258 26.2621647543
3 0.9959981106 27.1024872608
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.404445526206260
@@ 1 2 -108.307319381128394
@@ 1 3 -108.276438096294655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3270 %
Double Excitation Contribution (+/-): 0.5313 % / 1.1417 %
||T1||/||T2|| : 7.6664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.221474 |
| 5 5 | 1 1 | 15 | | 0.931020 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.038616 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.052289 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.038616 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.052289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4772 %
Double Excitation Contribution (+/-): 0.6234 % / 0.8993 %
||T1||/||T2|| : 8.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.545196 |
| 1 1 | 2 2 | 7 | | 0.651384 |
| 2 2 | 1 1 | 11 | | 0.324241 |
| 3 3 | 1 1 | 13 | | 0.324241 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.027874 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.027670 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.033031 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.027670 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.033031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8501 %
Double Excitation Contribution (+/-): 0.7751 % / 1.3748 %
||T1||/||T2|| : 6.7464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.800110 |
| 1 1 | 2 2 | 7 | | -0.525274 |
| 5 5 | 1 1 | 15 | | 0.229701 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.030650 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.030650 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.036702 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.044236 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.036702 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.044236 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.041043 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.041043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029325
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5185919986 14.1116061210
2 1.0148445488 27.6153249303
3 1.0628062070 28.9204280406
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.753844208366559
@@ 2 2 -108.257591658143824
@@ 2 3 -108.209629999883049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7465 %
Double Excitation Contribution : 8.2535 %
||T1||/||T2|| : 3.3341
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 | | 0.950376 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065478 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.172053 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.137932 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.069599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191569
Printed all double excitations greater than 0.057458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4680 %
Double Excitation Contribution : 6.5320 %
||T1||/||T2|| : 3.7828
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 | | 0.963913 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.073274 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079762 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.069329 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.087814 |
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.053083 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.092242 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.092102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193358
Printed all double excitations greater than 0.051116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0966 %
Double Excitation Contribution : 1.9034 %
||T1||/||T2|| : 7.1790
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 | | 0.977821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.029615 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.048754 |
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.030007 |
| 4 1 1 3 | 1 1 2 1 | 2 6 | 297 | -0.028135 |
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.034852 |
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.030413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198087
Printed all double excitations greater than 0.027592
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4175546267 11.3622393755
2 0.9900901228 26.9417227330
3 1.0200807578 27.7578094249
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.854881580237318
@@ 2 2 -108.282346084163208
@@ 2 3 -108.252355449156553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3134 %
Double Excitation Contribution (+/-): 0.4351 % / 1.2515 %
||T1||/||T2|| : 7.6348
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 | | 0.983099 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030803 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045954 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.045877 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.061635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1366 %
Double Excitation Contribution (+/-): 0.5819 % / 1.2816 %
||T1||/||T2|| : 7.2570
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 | | -0.398303 |
| 1 2 | 2 1 | 6 | | -0.225360 |
| 2 1 | 1 2 | 3 | | -0.871631 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | 0.036624 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | 0.028974 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | (+) 459 | -0.027485 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.028608 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.041484 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.032566 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.035170 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.034025 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.040328 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.039511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1706 %
Double Excitation Contribution (+/-): 0.2075 % / 0.6219 %
||T1||/||T2|| : 10.9345
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 | | 0.895757 |
| 2 1 | 1 2 | 3 | | -0.421755 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.019516 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.020251 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.018847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018215
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5185919986 14.1116061210
2 1.0148445488 27.6153249303
3 1.0628062070 28.9204280406
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.753844208366559
@@ 3 2 -108.257591658143795
@@ 3 3 -108.209629999883049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7465 %
Double Excitation Contribution : 8.2535 %
||T1||/||T2|| : 3.3341
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 | | 0.950376 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.069599 |
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065478 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.137932 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.172053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191569
Printed all double excitations greater than 0.057458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4680 %
Double Excitation Contribution : 6.5320 %
||T1||/||T2|| : 3.7828
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 | | 0.963913 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.087814 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.069329 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.079762 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.073274 |
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.053083 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.092102 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.092242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.193358
Printed all double excitations greater than 0.051116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0966 %
Double Excitation Contribution : 1.9034 %
||T1||/||T2|| : 7.1790
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 | | 0.977821 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.029615 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.048754 |
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.030007 |
| 8 1 5 2 | 1 5 1 1 | 7 9 | 323 | -0.028135 |
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.030413 |
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.034852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198087
Printed all double excitations greater than 0.027592
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4175546267 11.3622393755
2 0.9900901228 26.9417227330
3 1.0200807578 27.7578094249
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.854881580237318
@@ 3 2 -108.282346084163208
@@ 3 3 -108.252355449156553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3134 %
Double Excitation Contribution (+/-): 0.4351 % / 1.2515 %
||T1||/||T2|| : 7.6348
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 | | 0.983099 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030803 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.061635 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.045954 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.045877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1366 %
Double Excitation Contribution (+/-): 0.5819 % / 1.2816 %
||T1||/||T2|| : 7.2570
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 | | -0.398303 |
| 1 3 | 2 1 | 7 | | -0.225360 |
| 3 1 | 1 2 | 3 | | -0.871631 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.036624 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | 0.028974 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.034025 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.035170 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.041484 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.028608 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.039511 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.040328 |
| 7 6 2 1 | 2 3 1 2 | 4 6 | (+) 745 | 0.027485 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.032566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198128
Printed all double excitations greater than 0.027302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1706 %
Double Excitation Contribution (+/-): 0.2075 % / 0.6219 %
||T1||/||T2|| : 10.9345
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 | | 0.895757 |
| 3 1 | 1 2 | 3 | | -0.421755 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.020251 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.019516 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.018847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018215
*******************************************************************************
--------------------------
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.603
Start vector guessed from diagonal
... selected element no.669
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0590971669 28.8194999234
2 1.0631985398 28.9311039569
3 1.4331630880 38.9983514228
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.213339040055203
@@ 4 2 -108.209237667167017
@@ 4 3 -107.839273118936845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1432 %
Double Excitation Contribution : 6.8568 %
||T1||/||T2|| : 3.6857
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 | | 0.681884 |
| 3 2 | 1 1 | 3 | | 0.681844 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.059103 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.080313 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.070235 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.092922 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.092927 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.080317 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.059108 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.070240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.193021
Printed all double excitations greater than 0.052371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8817 %
Double Excitation Contribution : 6.1183 %
||T1||/||T2|| : 3.9172
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 | | -0.684660 |
| 3 2 | 1 1 | 3 | | 0.684626 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.059490 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.081097 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.063323 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.081096 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.081101 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.081101 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.059493 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.063327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2250 %
Double Excitation Contribution : 93.7750 %
||T1||/||T2|| : 0.2576
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 | | -0.109294 |
| 2 3 | 2 1 | 6 | | -0.138485 |
| 3 2 | 1 1 | 3 | | -0.109288 |
| 3 2 | 2 1 | 4 | | -0.138475 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.445673 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.519146 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.519181 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.445710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.049900
Printed all double excitations greater than 0.193675
*******************************************************************************
--------------------------
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 1.0410901379 28.3295037390
2 1.0631140747 28.9288055446
3 1.4347314730 39.0410293496
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.231346069047220
@@ 4 2 -108.209322132265612
@@ 4 3 -107.837704733940697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4888 %
Double Excitation Contribution (+/-): 0.1967 % / 1.3145 %
||T1||/||T2|| : 8.0730
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 | | 0.701288 |
| 3 2 | 1 1 | 3 | | 0.701310 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.026217 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.032903 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.031856 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.039029 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.039028 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.032902 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.026215 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.031854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1537 %
Double Excitation Contribution (+/-): 0.2092 % / 1.6370 %
||T1||/||T2|| : 7.2913
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 | | -0.700058 |
| 3 2 | 1 1 | 3 | | 0.700037 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.034944 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.036143 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.047958 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.047959 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.034945 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.036142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198145
Printed all double excitations greater than 0.027175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0908 %
Double Excitation Contribution (+/-): 0.0368 % / 80.8724 %
||T1||/||T2|| : 0.4858
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 | | -0.191383 |
| 2 3 | 2 1 | 6 | | -0.242449 |
| 3 2 | 1 1 | 3 | | 0.191465 |
| 3 2 | 2 1 | 4 | | 0.242570 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.370396 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.516595 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.516349 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.370188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.087386
Printed all double excitations greater than 0.179899
*******************************************************************************
--------------------------
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 0.3699118354 10.0658130781
2 0.5728018559 15.5867313772
3 0.7883442578 21.4519384878
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.902524371480325
@@ 5 2 -108.699634351020507
@@ 5 3 -108.484091949162078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0554 %
Double Excitation Contribution : 1.9446 %
||T1||/||T2|| : 7.1011
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 | | -0.696357 |
| 7 3 | 1 1 | 16 | | 0.696357 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.033997 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.031126 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.031126 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.033997 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.033946 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.033310 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.033946 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.033310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7863 %
Double Excitation Contribution : 2.2137 %
||T1||/||T2|| : 6.6463
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 | | -0.227332 |
| 5 1 | 2 2 | 8 | | 0.217098 |
| 6 2 | 1 1 | 13 | | 0.654582 |
| 7 3 | 1 1 | 16 | | 0.654582 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.033114 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030955 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030955 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.033114 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.036106 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.036106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1237 %
Double Excitation Contribution : 4.8763 %
||T1||/||T2|| : 4.4167
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 | | 0.950350 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.061172 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.068333 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.097315 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.097315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195063
Printed all double excitations greater than 0.044165
*******************************************************************************
--------------------------
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 0.2610902609 7.1046274024
2 0.3063799832 8.3370234377
3 0.7249088901 19.7257743249
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.011345946043704
@@ 5 2 -108.966056223705877
@@ 5 3 -108.547527316855934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5819 %
Double Excitation Contribution (+/-): 0.1388 % / 0.2793 %
||T1||/||T2|| : 15.4328
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 | | 0.697032 |
| 7 3 | 1 1 | 16 | | 0.697032 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004180 |
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002716 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002716 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003482 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003482 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004180 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006753 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005641 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006753 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005641 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003503 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.005090 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002745 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003261 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.002710 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005212 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006859 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003552 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012207 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004982 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010607 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003080 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.002973 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004843 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002641 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003223 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003503 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.002710 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003552 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006842 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010607 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010352 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.005090 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012207 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004982 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | 0.002745 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003261 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005212 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006859 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011209 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002706 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.002973 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003080 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003304 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005002 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003304 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004843 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.002641 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003223 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005002 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003130 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003816 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005067 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004871 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004871 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009141 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003393 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009141 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004220 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003418 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002713 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002793 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003147 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004998 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006475 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002981 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003834 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003349 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003922 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009104 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002592 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003906 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008364 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009104 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002981 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003192 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008092 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003688 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003130 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003816 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005067 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009141 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004871 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009141 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003393 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004220 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003418 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002713 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004871 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002793 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003147 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003834 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004998 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006475 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009104 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002981 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003906 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008364 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003349 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003922 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.002592 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009104 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002981 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008092 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003192 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003688 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002710 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002710 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006842 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.002706 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010352 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199581
Printed all double excitations greater than 0.002586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5589 %
Double Excitation Contribution (+/-): 0.1089 % / 0.3322 %
||T1||/||T2|| : 15.0242
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 | | 0.699110 |
| 7 3 | 1 1 | 16 | | -0.699110 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003790 |
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002760 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | -0.002760 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003621 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003621 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003790 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006628 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005878 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.006628 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005878 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003580 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012132 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.002898 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002717 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003405 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.002996 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005419 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006888 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003463 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012409 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.005070 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.007392 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003163 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013177 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003056 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004570 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002871 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003290 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003580 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002996 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.003463 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.010296 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007392 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006113 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012132 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012409 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | 0.005070 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003200 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.002898 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002717 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003405 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005419 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006888 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013177 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003200 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003056 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003163 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003200 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003299 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004867 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003299 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004570 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002871 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003290 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004867 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003162 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003874 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005125 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004658 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009174 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003515 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003371 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004440 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003562 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002695 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002741 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003093 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.005017 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006599 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002824 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003991 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003391 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003277 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004299 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003870 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008817 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005205 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003944 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009366 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002880 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003038 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003285 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003973 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003647 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002904 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003162 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003874 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005125 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003371 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.004658 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009174 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003515 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.004440 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003562 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.002695 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.002741 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | 0.003093 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.003991 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005205 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.005017 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006599 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003391 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008817 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003038 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003973 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002904 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003944 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009366 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.002880 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003277 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004299 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002824 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003870 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | -0.003285 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003647 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004635 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.004765 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004444 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004773 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004635 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.004765 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.010296 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003200 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.006113 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004444 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.002656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5648 %
Double Excitation Contribution (+/-): 0.4662 % / 0.9690 %
||T1||/||T2|| : 8.2871
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 | | 0.975411 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046953 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046953 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.034999 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.034999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023960
*******************************************************************************
--------------------------
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 0.3234317054 8.8010244019
2 0.8316405433 22.6300903496
3 1.0235399206 27.8519380334
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.949004501506124
@@ 6 2 -108.440795663579806
@@ 6 3 -108.248896286338493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4175 %
Double Excitation Contribution : 4.5825 %
||T1||/||T2|| : 4.5631
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 | | 0.969609 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060875 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.120489 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.097680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4021 %
Double Excitation Contribution : 2.5979 %
||T1||/||T2|| : 6.1231
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 | | 0.968814 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.043368 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.040303 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.036817 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.048551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.032236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3270 %
Double Excitation Contribution : 11.6730 %
||T1||/||T2|| : 2.7508
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 | | 0.903056 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.234093 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.142800 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.094961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.187965
Printed all double excitations greater than 0.068332
*******************************************************************************
--------------------------
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 0.2750163985 7.4835768827
2 0.7846377552 21.3510794210
3 0.9918334136 26.9891600889
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.997419808460336
@@ 6 2 -108.487798451776385
@@ 6 3 -108.280602793357914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8404 %
Double Excitation Contribution (+/-): 0.3549 % / 0.8047 %
||T1||/||T2|| : 9.2325
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 | | 0.986386 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022931 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035939 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047600 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.035857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3752 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4783 %
||T1||/||T2|| : 12.6120
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 | | 0.946422 |
| 5 2 | 2 1 | 8 | | -0.206389 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.016701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3404 %
Double Excitation Contribution (+/-): 0.2382 % / 1.4214 %
||T1||/||T2|| : 7.6977
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 | | 0.226117 |
| 6 1 | 1 1 | 1 | | 0.935634 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063310 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.044425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025765
*******************************************************************************
--------------------------
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 0.3234317054 8.8010244019
2 0.8316405433 22.6300903496
3 1.0235399206 27.8519380334
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.949004501506124
@@ 7 2 -108.440795663579806
@@ 7 3 -108.248896286338507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4175 %
Double Excitation Contribution : 4.5825 %
||T1||/||T2|| : 4.5631
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 | | 0.969609 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060875 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.097680 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.120489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4021 %
Double Excitation Contribution : 2.5979 %
||T1||/||T2|| : 6.1231
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 | | 0.968814 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.036817 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.043368 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.040303 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.048551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.032236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3270 %
Double Excitation Contribution : 11.6730 %
||T1||/||T2|| : 2.7508
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 | | 0.903056 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.142800 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.234093 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.187965
Printed all double excitations greater than 0.068332
*******************************************************************************
--------------------------
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 0.2750163985 7.4835768827
2 0.7846377552 21.3510794210
3 0.9918334136 26.9891600889
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.997419808460336
@@ 7 2 -108.487798451776385
@@ 7 3 -108.280602793357914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8404 %
Double Excitation Contribution (+/-): 0.3549 % / 0.8047 %
||T1||/||T2|| : 9.2325
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 | | 0.986386 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022931 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.035857 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047600 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3752 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4783 %
||T1||/||T2|| : 12.6120
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 | | 0.946422 |
| 5 3 | 2 1 | 9 | | -0.206389 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.016701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3404 %
Double Excitation Contribution (+/-): 0.2382 % / 1.4214 %
||T1||/||T2|| : 7.6977
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 | | 0.226117 |
| 7 1 | 1 1 | 1 | | 0.935634 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063310 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.044425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025765
*******************************************************************************
--------------------------
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. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3476102893 9.4589571371
2 0.3699113839 10.0658007917
3 1.2111540466 32.9571781005
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.924825917641442
@@ 8 2 -108.902524822999283
@@ 8 3 -108.061282160289750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4684 %
Double Excitation Contribution : 1.5316 %
||T1||/||T2|| : 8.0183
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 | | -0.696881 |
| 7 2 | 1 1 | 3 | | 0.696884 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007540 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007541 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.005450 |
| 5 4 1 1 | 6 1 2 1 | 12 1 | 12 | -0.005451 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007230 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007230 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013180 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011874 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013180 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011874 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009591 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020607 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.017171 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018603 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020945 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.009618 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013884 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.006233 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.013332 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006843 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006843 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013884 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.006233 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009589 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018601 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020946 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020609 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.017171 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.009620 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.013333 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009771 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006643 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009771 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006643 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006429 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007930 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.010598 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019188 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005733 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010057 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019187 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009308 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005567 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010058 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.005653 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006806 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006069 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005802 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.010404 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.010404 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006806 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.018728 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.018728 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006069 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007501 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.005802 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006429 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007931 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.010598 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005733 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010058 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010057 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019188 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019188 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009304 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005567 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.005653 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006805 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006069 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.005802 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.010404 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.010404 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006805 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.018727 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006069 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005802 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.018727 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007501 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007155 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.005956 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.016876 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.009619 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.014009 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.009379 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.005777 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006708 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009590 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.010585 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.006884 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.016324 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006811 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.004981 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005598 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009590 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007156 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.009619 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006811 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.006883 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.010585 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.005958 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.014009 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.005777 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006707 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.004981 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.016876 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.016325 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005598 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.009380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.004950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0554 %
Double Excitation Contribution : 1.9446 %
||T1||/||T2|| : 7.1011
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 | | 0.696347 |
| 7 2 | 1 1 | 3 | | 0.696367 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.033951 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.033308 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.033952 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.033304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9591 %
Double Excitation Contribution : 6.0409 %
||T1||/||T2|| : 3.9438
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 | | 0.681589 |
| 7 2 | 2 1 | 4 | | 0.681686 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.073366 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.087165 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.087173 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.073359 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.050662 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.060274 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.060271 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.050659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193865
Printed all double excitations greater than 0.049157
*******************************************************************************
--------------------------
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. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3063799415 8.3370223036
2 0.3440086699 9.3609520891
3 1.1984974912 32.6127757069
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.966056265383287
@@ 8 2 -108.928427536994192
@@ 8 3 -108.073938715755872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5590 %
Double Excitation Contribution (+/-): 0.1089 % / 0.3322 %
||T1||/||T2|| : 15.0244
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 | | 0.699104 |
| 7 2 | 1 1 | 3 | | 0.699117 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003790 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003789 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002760 |
| 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.002760 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003621 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003620 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006628 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005878 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006627 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005878 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.002997 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.009112 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007858 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010690 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009345 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004994 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002913 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006793 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003306 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003200 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003305 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004994 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002913 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.002998 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.010295 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010691 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006113 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009345 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.009112 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007858 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006794 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004867 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003299 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004867 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003299 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003162 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003874 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005124 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009174 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.003371 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003515 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004440 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003562 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002695 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004658 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002741 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.003093 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.005017 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006599 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003038 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003974 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.002904 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003991 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005205 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003391 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003276 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004297 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004445 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003944 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.009366 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.002880 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008817 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002824 |
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003285 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003647 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003870 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003163 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003874 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005125 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004658 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.003371 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003515 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009175 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004436 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003562 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002695 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002741 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.003093 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003991 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.005016 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006599 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003391 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002824 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003870 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005204 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003944 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.009366 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.002880 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003277 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004299 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008818 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003038 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.002904 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003974 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004444 |
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003286 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003647 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003462 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.002897 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008321 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003579 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004773 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005419 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006887 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.004570 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.002872 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | 0.003291 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004635 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004765 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.003782 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003720 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (+) 612 | 0.002717 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003405 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006243 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003342 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003580 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002794 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004634 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004764 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003463 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004772 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.010296 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006114 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003342 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.003783 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (+) 672 | 0.002717 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003405 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003720 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.002897 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005418 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006887 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.002871 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | 0.003290 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008320 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003200 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006243 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002794 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.004570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.002656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3978 %
Double Excitation Contribution (+/-): 0.1344 % / 0.4678 %
||T1||/||T2|| : 12.8479
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 | | 0.700109 |
| 7 2 | 1 1 | 3 | | -0.700085 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.016606 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.016589 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.016605 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.016589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5375 %
Double Excitation Contribution (+/-): 0.2352 % / 1.2274 %
||T1||/||T2|| : 8.2082
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 | | 0.695850 |
| 7 2 | 2 1 | 4 | | 0.695848 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.031304 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.038211 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.038213 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.031303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024187
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 : -109.2724362069268693
Iter. 1: Coupled cluster CCSD energy : -109.2475035171663080
Iter. 2: Coupled cluster CCSD energy : -109.2578920881818902
Iter. 3: Coupled cluster CCSD energy : -109.2606999869040294
Iter. 4: Coupled cluster CCSD energy : -109.2616692447357849
Iter. 5: Coupled cluster CCSD energy : -109.2618025642251069
Iter. 6: Coupled cluster CCSD energy : -109.2618170964869648
Iter. 7: Coupled cluster CCSD energy : -109.2618211912389370
Iter. 8: Coupled cluster CCSD energy : -109.2618210109625778
Iter. 9: Coupled cluster CCSD energy : -109.2618209780541889
Iter. 10: Coupled cluster CCSD energy : -109.2618209326797540
Iter. 11: Coupled cluster CCSD energy : -109.2618209501991657
Iter. 12: Coupled cluster CCSD energy : -109.2618209520409351
CCSD energy converged to within 0.10D-07 is -109.261820952041
Final 2-norm of the CC vector function: 5.66990508D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9338493855
Total RSTAR energy: -109.2724362069
Total CCSD energy: -109.2618209520
+--------------------------------------------+
! 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 0.6470652461 17.6075410204
2 0.7676273638 20.8882031277
3 0.8243035191 22.4304397652
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.614755705944376
@@ 1 2 -108.494193588193781
@@ 1 3 -108.437517432893117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7949 %
Double Excitation Contribution : 99.2051 %
||T1||/||T2|| : 0.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.018514 |
| 2 2 | 1 1 | 11 | | 0.050615 |
| 2 2 | 2 1 | 12 | | -0.020664 |
| 3 3 | 1 1 | 13 | | 0.050614 |
| 3 3 | 2 1 | 14 | | -0.020663 |
| 5 5 | 1 1 | 15 | | -0.039212 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379156 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379153 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.780884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.017831
Printed all double excitations greater than 0.199204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7784 %
Double Excitation Contribution : 97.2216 %
||T1||/||T2|| : 0.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.082922 |
| 5 5 | 1 1 | 15 | | -0.137732 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.240232 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.240193 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.628995 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.628896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.033337
Printed all double excitations greater than 0.197202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7244 %
Double Excitation Contribution : 98.2756 %
||T1||/||T2|| : 0.1325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.030681 |
| 2 2 | 1 1 | 11 | | 0.065353 |
| 3 3 | 1 1 | 13 | | 0.065421 |
| 5 5 | 1 1 | 15 | | -0.079899 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285678 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.263001 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285855 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.552842 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.271281 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.552897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.026263
Printed all double excitations greater than 0.198268
--------------------------
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 0.8438897524 22.9634082822
2 0.8630923822 23.4859384218
3 0.9661751309 26.2909627021
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.417931199685924
@@ 1 2 -108.398728569801406
@@ 1 3 -108.295645821103022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1916 %
Double Excitation Contribution (+/-): 61.3239 % / 3.4845 %
||T1||/||T2|| : 0.7369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.122876 |
| 2 2 | 1 1 | 11 | | -0.327378 |
| 3 3 | 1 1 | 13 | | -0.327378 |
| 5 5 | 1 1 | 15 | | -0.328258 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.766162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.118645
Printed all double excitations greater than 0.161007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1328 %
Double Excitation Contribution (+/-): 1.4778 % / 2.3894 %
||T1||/||T2|| : 4.9858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.269891 |
| 5 5 | 1 1 | 15 | | 0.913194 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.055602 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.055602 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.106014 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.064734 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.064734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2199 %
Double Excitation Contribution (+/-): 0.4868 % / 1.2933 %
||T1||/||T2|| : 7.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.613596 |
| 1 1 | 2 2 | 7 | | 0.592005 |
| 2 2 | 1 1 | 11 | | 0.312702 |
| 3 3 | 1 1 | 13 | | 0.312702 |
| 5 5 | 2 1 | 16 | | 0.217302 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030676 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030676 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.037675 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034192 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.029534 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034192 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.029534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
*******************************************************************************
--------------------------
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 0.4948956695 13.4667962059
2 0.7448656961 20.2688266402
3 0.8039757482 21.8772929786
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.766925282565964
@@ 2 2 -108.516955255985252
@@ 2 3 -108.457845203885242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1407 %
Double Excitation Contribution : 19.8593 %
||T1||/||T2|| : 2.0088
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 | | 0.887579 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.327743 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.161918 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.163353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.179043
Printed all double excitations greater than 0.089128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2893 %
Double Excitation Contribution : 87.7107 %
||T1||/||T2|| : 0.3743
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 | | -0.070370 |
| 6 5 | 1 1 | 11 | | 0.339829 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.551516 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.219103 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.679459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.070112
Printed all double excitations greater than 0.187308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0636 %
Double Excitation Contribution : 97.9364 %
||T1||/||T2|| : 0.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.043301 |
| 2 1 | 1 2 | 3 | | 0.068534 |
| 6 5 | 1 1 | 11 | | -0.112652 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.454212 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.211317 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.815614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.028731
Printed all double excitations greater than 0.197926
*******************************************************************************
--------------------------
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 0.4100006192 11.1566843758
2 0.6602062702 17.9651264770
3 0.7284595275 19.8223920835
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.851820332825582
@@ 2 2 -108.601614681814496
@@ 2 3 -108.533361424566593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6278 %
Double Excitation Contribution (+/-): 0.2232 % / 2.1490 %
||T1||/||T2|| : 6.4152
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 | | 0.979091 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031077 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.047641 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.033960 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.091176 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.049912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197614
Printed all double excitations greater than 0.030804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0356 %
Double Excitation Contribution (+/-): 16.6342 % / 81.3302 %
||T1||/||T2|| : 0.1442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.031435 |
| 2 1 | 1 2 | 3 | | 0.114806 |
| 2 1 | 2 2 | 4 | | -0.039139 |
| 4 3 | 1 1 | 10 | | 0.031435 |
| 6 5 | 1 1 | 11 | | 0.052606 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.587583 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.397016 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.646002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.028535
Printed all double excitations greater than 0.197954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5635 %
Double Excitation Contribution (+/-): 38.6314 % / 56.8052 %
||T1||/||T2|| : 0.2187
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 | | 0.208962 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.605959 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.562774 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.465297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.042725
Printed all double excitations greater than 0.195383
*******************************************************************************
--------------------------
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 0.4948956695 13.4667962059
2 0.7448656961 20.2688266402
3 0.8039757482 21.8772929786
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.766925282565964
@@ 3 2 -108.516955255985252
@@ 3 3 -108.457845203885228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1407 %
Double Excitation Contribution : 19.8593 %
||T1||/||T2|| : 2.0088
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 | | 0.887579 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.161918 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.327743 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.163353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.179043
Printed all double excitations greater than 0.089128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2893 %
Double Excitation Contribution : 87.7107 %
||T1||/||T2|| : 0.3743
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 | | -0.070370 |
| 7 5 | 1 1 | 11 | | 0.339829 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.551516 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.679459 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.219103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.070112
Printed all double excitations greater than 0.187308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0636 %
Double Excitation Contribution : 97.9364 %
||T1||/||T2|| : 0.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.043301 |
| 3 1 | 1 2 | 3 | | 0.068534 |
| 7 5 | 1 1 | 11 | | -0.112652 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.211317 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.454212 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.815614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.028731
Printed all double excitations greater than 0.197926
*******************************************************************************
--------------------------
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 0.4100006192 11.1566843758
2 0.6602062702 17.9651264770
3 0.7284595275 19.8223920835
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.851820332825582
@@ 3 2 -108.601614681814510
@@ 3 3 -108.533361424566593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6278 %
Double Excitation Contribution (+/-): 0.2232 % / 2.1490 %
||T1||/||T2|| : 6.4152
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 | | 0.979091 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031077 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.091176 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.047641 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.033960 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.049912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197614
Printed all double excitations greater than 0.030804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0356 %
Double Excitation Contribution (+/-): 16.6342 % / 81.3302 %
||T1||/||T2|| : 0.1442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.031435 |
| 3 1 | 1 2 | 3 | | 0.114806 |
| 3 1 | 2 2 | 4 | | -0.039139 |
| 4 2 | 1 1 | 5 | | 0.031435 |
| 7 5 | 1 1 | 11 | | 0.052606 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.587583 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.397016 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.646002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.028535
Printed all double excitations greater than 0.197954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5635 %
Double Excitation Contribution (+/-): 38.6314 % / 56.8052 %
||T1||/||T2|| : 0.2187
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 | | 0.208962 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.562774 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.605959 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.465297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.042725
Printed all double excitations greater than 0.195383
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7171244933 19.5139501123
2 0.7485373871 20.3687384361
3 0.7989853817 21.7414981991
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.544696458787740
@@ 4 2 -108.513283564934127
@@ 4 3 -108.462835570357527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5140 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 | 0.491153 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491150 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491155 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
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 : 20.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2402 %
Double Excitation Contribution : 99.7598 %
||T1||/||T2|| : 0.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.042583 |
| 8 5 | 1 1 | 7 | | 0.020150 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.344887 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.917632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.009801
Printed all double excitations greater than 0.199760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2977 %
Double Excitation Contribution : 99.7023 %
||T1||/||T2|| : 0.0546
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 | | -0.036577 |
| 2 3 | 2 1 | 6 | | 0.012083 |
| 3 2 | 1 1 | 3 | | -0.036577 |
| 3 2 | 2 1 | 4 | | 0.012083 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.427064 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.546148 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.546148 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.427064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.010912
Printed all double excitations greater than 0.199702
*******************************************************************************
--------------------------
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 0.6473357524 17.6149018707
2 0.7061010720 19.2139875621
3 0.7204894249 19.6055145596
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.614485199668465
@@ 4 2 -108.555719880009164
@@ 4 3 -108.541331527162185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2739 %
Double Excitation Contribution (+/-): 0.0540 % / 99.6721 %
||T1||/||T2|| : 0.0524
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 | | 0.035560 |
| 3 2 | 1 1 | 3 | | 0.035560 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.477816 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498896 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498896 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.477816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.010468
Printed all double excitations greater than 0.199726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0247 %
Double Excitation Contribution (+/-): 0.1426 % / 98.8327 %
||T1||/||T2|| : 0.1018
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 | | -0.068082 |
| 2 3 | 2 1 | 6 | | 0.022103 |
| 3 2 | 1 1 | 3 | | 0.068082 |
| 3 2 | 2 1 | 4 | | -0.022103 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.461298 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.509734 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.509734 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.461298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.020246
Printed all double excitations greater than 0.198973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution (+/-): 0.5850 % / 99.3565 %
||T1||/||T2|| : 0.0242
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 | | -0.015635 |
| 2 3 | 2 1 | 6 | | 0.006935 |
| 3 2 | 1 1 | 3 | | 0.015635 |
| 3 2 | 2 1 | 4 | | -0.006935 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.346154 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.904970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.004838
Printed all double excitations greater than 0.199941
*******************************************************************************
--------------------------
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 0.3537233706 9.6253025408
2 0.5751570576 15.6508196760
3 0.7931941782 21.5839115348
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.908097581465597
@@ 5 2 -108.686663894421486
@@ 5 3 -108.468626773887905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6329 %
Double Excitation Contribution : 3.3671 %
||T1||/||T2|| : 5.3572
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 | | -0.690838 |
| 7 3 | 1 1 | 16 | | 0.690838 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039620 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039738 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039738 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039620 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.060054 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.048089 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.060054 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.048089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0522 %
Double Excitation Contribution : 2.9478 %
||T1||/||T2|| : 5.7379
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 | | -0.240049 |
| 5 1 | 2 2 | 8 | | 0.232132 |
| 6 2 | 1 1 | 13 | | 0.645774 |
| 7 3 | 1 1 | 16 | | 0.645774 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.040869 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.052093 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040869 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5313 %
Double Excitation Contribution : 6.4687 %
||T1||/||T2|| : 3.8025
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 | | 0.937370 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.076508 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.066546 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.090260 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.090260 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.069859 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.053680 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.069859 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.053680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193423
Printed all double excitations greater than 0.050867
*******************************************************************************
--------------------------
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 0.2383716728 6.4864231738
2 0.2911145772 7.9216306091
3 0.7171009633 19.5133098298
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.023449279225204
@@ 5 2 -108.970706374850266
@@ 5 3 -108.544719988736546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5084 %
Double Excitation Contribution (+/-): 0.1350 % / 0.3566 %
||T1||/||T2|| : 14.2275
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 | | 0.696534 |
| 7 3 | 1 1 | 16 | | 0.696534 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004745 |
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002920 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002920 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003709 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003709 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004745 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006928 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005689 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006928 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005689 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003322 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003381 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002872 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003312 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005882 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008097 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003482 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002944 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008663 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.006771 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005603 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003461 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003653 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003322 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003482 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002944 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006786 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006771 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010173 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008663 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003381 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | 0.002872 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003312 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005882 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008097 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011024 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003543 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005550 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003543 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005603 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003461 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003653 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005550 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003517 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004443 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.006019 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003447 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.006608 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003289 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006608 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010935 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.004076 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010935 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005230 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003437 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003879 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002856 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004682 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003542 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002948 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004414 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006201 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003334 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003812 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003753 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004705 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.003213 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011240 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002929 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013438 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003091 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.003959 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.003018 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011240 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003334 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002900 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008003 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004843 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.002826 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003517 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004443 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.006019 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010935 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004682 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006608 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003289 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003447 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010935 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.004076 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005230 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003437 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003879 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006608 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002856 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003542 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002948 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.003812 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004414 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006201 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011240 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003334 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013438 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003091 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.003959 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003753 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004705 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.002929 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.003213 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011240 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003334 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008003 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.003018 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002900 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004843 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.002826 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006786 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010173 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.002805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4647 %
Double Excitation Contribution (+/-): 0.0819 % / 0.4534 %
||T1||/||T2|| : 13.6314
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 | | 0.698532 |
| 7 3 | 1 1 | 16 | | -0.698532 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004475 |
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.003100 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | -0.003100 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.004073 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.004073 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004475 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006835 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005752 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.006835 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005752 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003979 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013742 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003049 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003904 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003710 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.002952 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005678 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008092 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003869 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008202 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010779 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014465 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002947 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005287 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003640 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003787 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003979 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002952 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.003869 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005200 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010779 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003518 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013742 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.008202 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003191 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003049 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003904 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003710 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005678 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008092 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014465 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.002947 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003191 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003450 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005448 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003450 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005287 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003640 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003787 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005448 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003613 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004513 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005971 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003568 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.006411 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003303 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011142 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.004141 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003313 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005077 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002931 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003766 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003900 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004802 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003427 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003975 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006057 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003212 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003838 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004034 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003427 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004967 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.003339 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003843 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011043 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.006278 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014048 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003086 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004030 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.003014 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003533 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004160 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004773 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003063 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003613 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004513 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005971 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003313 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004802 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006411 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003303 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003568 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011142 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.004141 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005077 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002931 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003766 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003900 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003427 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.003838 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.006278 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003975 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006057 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004034 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011043 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003533 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004160 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003063 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014048 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003086 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004030 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003427 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004967 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003339 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003212 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003843 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.003014 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004773 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004833 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006336 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.002945 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.003662 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004472 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004424 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006892 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003368 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004833 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006336 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.002945 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.003662 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005200 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004472 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.003518 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004424 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006892 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.002927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0424 %
Double Excitation Contribution (+/-): 0.2562 % / 2.7013 %
||T1||/||T2|| : 5.7281
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 | | 0.962090 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045411 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045411 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.084118 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.084118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034395
*******************************************************************************
--------------------------
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 0.3211265321 8.7382974448
2 0.8052534168 21.9120601099
3 0.8628877378 23.4803697633
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.940694419948215
@@ 6 2 -108.456567535279859
@@ 6 3 -108.398933214241453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1333 %
Double Excitation Contribution : 5.8667 %
||T1||/||T2|| : 4.0057
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 | | 0.962860 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054367 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.152986 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093949 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194045
Printed all double excitations greater than 0.048443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7147 %
Double Excitation Contribution : 12.2853 %
||T1||/||T2|| : 2.6720
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 | | 0.887694 |
| 6 1 | 1 1 | 1 | | 0.236318 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.244291 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.104763 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.107465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.187312
Printed all double excitations greater than 0.070101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1045 %
Double Excitation Contribution : 54.8955 %
||T1||/||T2|| : 0.9064
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 | | -0.362406 |
| 6 1 | 1 1 | 1 | | 0.540705 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.514786 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.181710 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.441381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.134320
Printed all double excitations greater than 0.148183
*******************************************************************************
--------------------------
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 0.2703337113 7.3561544819
2 0.7636447410 20.7798304469
3 0.8166804447 22.2230053563
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.991487240783115
@@ 6 2 -108.498176211054727
@@ 6 3 -108.445140507384494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7658 %
Double Excitation Contribution (+/-): 0.2301 % / 1.0041 %
||T1||/||T2|| : 8.9455
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 | | 0.985331 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022662 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033847 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055025 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029343 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0202 %
Double Excitation Contribution (+/-): 0.1853 % / 1.7945 %
||T1||/||T2|| : 7.0364
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 | | 0.938027 |
| 5 2 | 2 1 | 8 | | -0.216722 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.079484 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.064060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7209 %
Double Excitation Contribution (+/-): 10.7526 % / 62.5265 %
||T1||/||T2|| : 0.6039
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 | | -0.104913 |
| 6 1 | 1 1 | 1 | | 0.488249 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.451366 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.317583 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.607587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.103385
Printed all double excitations greater than 0.171206
*******************************************************************************
--------------------------
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 0.3211265321 8.7382974448
2 0.8052534168 21.9120601099
3 0.8628877378 23.4803697633
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.940694419948215
@@ 7 2 -108.456567535279859
@@ 7 3 -108.398933214241467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1333 %
Double Excitation Contribution : 5.8667 %
||T1||/||T2|| : 4.0057
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 | | 0.962860 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054367 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093949 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.152986 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194045
Printed all double excitations greater than 0.048443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7147 %
Double Excitation Contribution : 12.2853 %
||T1||/||T2|| : 2.6720
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 | | 0.887694 |
| 7 1 | 1 1 | 1 | | 0.236318 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.244291 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.107465 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.104763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.187312
Printed all double excitations greater than 0.070101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1045 %
Double Excitation Contribution : 54.8955 %
||T1||/||T2|| : 0.9064
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 | | -0.362406 |
| 7 1 | 1 1 | 1 | | 0.540705 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.181710 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.514786 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.441381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.134320
Printed all double excitations greater than 0.148183
*******************************************************************************
--------------------------
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 0.2703337113 7.3561544819
2 0.7636447410 20.7798304469
3 0.8166804447 22.2230053563
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.991487240783115
@@ 7 2 -108.498176211054727
@@ 7 3 -108.445140507384494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7658 %
Double Excitation Contribution (+/-): 0.2301 % / 1.0041 %
||T1||/||T2|| : 8.9455
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 | | 0.985331 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022662 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029343 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055025 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033847 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0202 %
Double Excitation Contribution (+/-): 0.1853 % / 1.7945 %
||T1||/||T2|| : 7.0364
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 | | 0.938027 |
| 5 3 | 2 1 | 9 | | -0.216722 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.079484 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.064060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7209 %
Double Excitation Contribution (+/-): 10.7526 % / 62.5265 %
||T1||/||T2|| : 0.6039
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 | | -0.104913 |
| 7 1 | 1 1 | 1 | | 0.488249 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.317583 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.451366 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.607587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.103385
Printed all double excitations greater than 0.171206
*******************************************************************************
--------------------------
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 0.3364532368 9.1553582950
2 0.3537227576 9.6252858621
3 1.0056031933 27.3638548544
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.925367715249521
@@ 8 2 -108.908098194396814
@@ 8 3 -108.256217758788125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8892 %
Double Excitation Contribution : 2.1108 %
||T1||/||T2|| : 6.8099
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 | | -0.694524 |
| 7 2 | 1 1 | 3 | | 0.694523 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008251 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008251 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007632 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007632 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012983 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011085 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012983 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011085 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012281 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007417 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023086 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.016062 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.019952 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.021472 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013912 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016141 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014869 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006056 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006056 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016141 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012282 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007417 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.019951 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.021472 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023086 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.016062 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013912 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014870 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.010449 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006641 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.010449 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006642 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007032 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009284 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011660 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021721 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007347 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012999 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021721 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009648 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005888 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007872 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012998 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007183 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008224 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006764 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006009 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012637 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012637 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008225 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.022665 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.022665 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006764 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010066 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006009 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007032 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009284 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011660 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007347 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012998 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012999 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021721 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021721 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009648 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005888 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007872 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007183 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008225 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006764 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006009 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012638 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012638 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008225 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.022665 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006764 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006009 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.022665 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010066 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008161 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006540 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007245 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020612 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007416 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013912 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015942 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010614 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006834 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007530 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012281 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005989 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.018293 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.009123 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007343 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019340 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012883 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012282 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008161 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007417 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013912 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.009123 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012883 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005989 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007343 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.018293 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006540 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007245 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015942 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006834 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007530 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020612 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019340 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.005811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6328 %
Double Excitation Contribution : 3.3672 %
||T1||/||T2|| : 5.3570
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 | | 0.690837 |
| 7 2 | 1 1 | 3 | | 0.690841 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.060069 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.048088 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.060069 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.048088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0293 %
Double Excitation Contribution : 99.9707 %
||T1||/||T2|| : 0.0171
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 | | -0.011954 |
| 7 2 | 1 1 | 3 | | 0.011956 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684403 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.003421
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
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 0.2911138995 7.9216121674
2 0.3255794881 8.8594685418
3 0.8243207925 22.4309097964
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.970707052567477
@@ 8 2 -108.936241463932291
@@ 8 3 -108.437500159561282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4647 %
Double Excitation Contribution (+/-): 0.0819 % / 0.4534 %
||T1||/||T2|| : 13.6312
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 | | 0.698534 |
| 7 2 | 1 1 | 3 | | 0.698531 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004475 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004476 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.003100 |
| 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.003100 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.004073 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.004073 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006834 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005752 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006834 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005752 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.002952 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.007497 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006897 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011485 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008679 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004600 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007760 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004600 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.002952 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005201 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011486 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003517 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008678 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.007497 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006897 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007760 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005448 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003451 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005448 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003451 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003613 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004513 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005971 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011143 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004804 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003302 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003569 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.003313 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.004141 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005072 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.002930 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003767 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003902 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006411 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003427 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003974 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006057 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003533 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004159 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003063 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.003014 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003838 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.006279 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.004034 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003428 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004964 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | 0.003339 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004423 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014045 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003085 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004029 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011043 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003212 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004772 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003843 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003614 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004513 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005972 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003569 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003302 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006411 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.003312 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.004141 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011143 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005072 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.002930 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003767 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003902 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004804 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003428 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003838 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003974 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006057 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.004034 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003212 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003843 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.006279 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014045 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003085 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004029 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003428 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004965 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | 0.003339 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011043 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003533 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003063 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004159 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004423 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.003014 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004772 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003867 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003040 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003903 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010073 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003979 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002946 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003664 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006892 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005679 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008094 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005290 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003640 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | 0.003787 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004833 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006337 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006230 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.003760 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003711 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006497 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005681 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003979 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004833 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006337 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003867 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002946 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003664 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006892 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005201 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.003760 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003517 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005681 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003711 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006230 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003039 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003903 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005679 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008094 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003640 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | 0.003787 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010073 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006497 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.002927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0736 %
Double Excitation Contribution (+/-): 0.1031 % / 0.8233 %
||T1||/||T2|| : 10.3414
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 | | 0.698571 |
| 7 2 | 1 1 | 3 | | -0.698571 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.030206 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.024280 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.030206 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.024279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4270 %
Double Excitation Contribution (+/-): 0.3440 % / 98.2290 %
||T1||/||T2|| : 0.1203
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 | | -0.063152 |
| 8 1 | 1 2 | 2 | | 0.101085 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690606 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.023891
Printed all double excitations greater than 0.198568
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 : -109.2618209520409351
Iter. 1: Coupled cluster CC3 energy : -109.2784494396154997
Iter. 2: Coupled cluster CC3 energy : -109.2764322249245765
Iter. 3: Coupled cluster CC3 energy : -109.2770071300427901
Iter. 4: Coupled cluster CC3 energy : -109.2770501140719972
Iter. 5: Coupled cluster CC3 energy : -109.2770611240001415
Iter. 6: Coupled cluster CC3 energy : -109.2770682817144490
Iter. 7: Coupled cluster CC3 energy : -109.2770705100944184
Iter. 8: Coupled cluster CC3 energy : -109.2770710344045000
Iter. 9: Coupled cluster CC3 energy : -109.2770710571474524
Iter. 10: Coupled cluster CC3 energy : -109.2770710631420172
CC3 energy converged to within 0.10D-07 is -109.277071063142
Final 2-norm of the CC vector function: 2.20432265D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9338493855
Total RSTAR energy: -109.2618209520
Total CC3 energy: -109.2770710631
+--------------------------------------------+
! 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= 0.824304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5754206937 15.6579935775
2 0.6509169119 17.7123501796
3 0.6535788884 17.7847862447
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.701650369483986
@@ 1 2 -108.626154151200922
@@ 1 3 -108.623492174706627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5315 %
Double Excitation Contribution : 99.4685 %
||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 | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.018592 |
| 2 2 | 1 1 | 11 | | 0.042557 |
| 2 2 | 2 1 | 12 | | -0.018271 |
| 3 3 | 1 1 | 13 | | 0.042553 |
| 3 3 | 2 1 | 14 | | -0.018271 |
| 5 5 | 1 1 | 15 | | -0.025558 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.374000 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.374002 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.014580
Printed all double excitations greater than 0.199468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3113 %
Double Excitation Contribution : 99.6887 %
||T1||/||T2|| : 0.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.049999 |
| 5 5 | 4 1 | 18 | | -0.020451 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.649432 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.649432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.011160
Printed all double excitations greater than 0.199688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7848 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 | -0.282325 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.564679 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.282337 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.282297 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.564684 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.282372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
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
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
2 6.57079298D-01 1.05448522D-07 *** CCRED WARNING **** COMPLEX VALUE.
3 6.57079298D-01-1.05448522D-07 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.57937317
2 0.65707930
3 0.65707930
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 1.054485D-07
3 -1.054485D-07
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
CC3 excitation energies with Omega= 0.653579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579373 15.765546
2 0.657079 17.880039
3 0.657088 17.880282
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= 0.657088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579300 15.763563
2 0.656968 17.877014
3 0.657012 17.878197
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.620059402651123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5422 %
Double Excitation Contribution : 99.4578 %
||T1||/||T2|| : 0.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.018551 |
| 2 2 | 1 1 | 11 | | 0.042926 |
| 2 2 | 2 1 | 12 | | -0.018388 |
| 3 3 | 1 1 | 13 | | 0.042927 |
| 3 3 | 2 1 | 14 | | -0.018388 |
| 5 5 | 1 1 | 15 | | -0.026256 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.373971 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.373970 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.014727
Printed all double excitations greater than 0.199457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3198 %
Double Excitation Contribution : 99.6802 %
||T1||/||T2|| : 0.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.050462 |
| 5 5 | 4 1 | 18 | | -0.021120 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.648545 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.648547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.011310
Printed all double excitations greater than 0.199680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8782 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 | -0.282311 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.564614 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.282313 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.282292 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.564607 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.282325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
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
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579303 15.763631
2 0.656972 17.877121
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.620098922314781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5422 %
Double Excitation Contribution : 99.4578 %
||T1||/||T2|| : 0.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.018551 |
| 2 2 | 1 1 | 11 | | 0.042926 |
| 2 2 | 2 1 | 12 | | -0.018388 |
| 3 3 | 1 1 | 13 | | 0.042927 |
| 3 3 | 2 1 | 14 | | -0.018388 |
| 5 5 | 1 1 | 15 | | -0.026256 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.373971 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.373970 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.014727
Printed all double excitations greater than 0.199457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3198 %
Double Excitation Contribution : 99.6802 %
||T1||/||T2|| : 0.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.050462 |
| 5 5 | 4 1 | 18 | | -0.021120 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.648545 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.648547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.011310
Printed all double excitations greater than 0.199680
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580972 15.809058
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580939 15.808155
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.696132029123348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5467 %
Double Excitation Contribution : 99.4533 %
||T1||/||T2|| : 0.0741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.018543 |
| 2 2 | 1 1 | 11 | | 0.043084 |
| 2 2 | 2 1 | 12 | | -0.018437 |
| 3 3 | 1 1 | 13 | | 0.043084 |
| 3 3 | 2 1 | 14 | | -0.018437 |
| 5 5 | 1 1 | 15 | | -0.026529 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.374018 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.374018 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.014788
Printed all double excitations greater than 0.199453
--------------------------
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= 0.966175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7555018249 20.5582504282
2 0.8566786084 23.3114107583
3 0.9607510095 26.1433648508
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.521569238260369
@@ 1 2 -108.420392454715710
@@ 1 3 -108.316320053597821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1290 %
Double Excitation Contribution (+/-): 89.7358 % / 4.1352 %
||T1||/||T2|| : 0.2555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.154227 |
| 2 2 | 2 1 | 12 | | 0.063951 |
| 3 3 | 1 1 | 13 | | -0.154227 |
| 3 3 | 2 1 | 14 | | 0.063951 |
| 5 5 | 1 1 | 15 | | -0.069256 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.926459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.049514
Printed all double excitations greater than 0.193774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4451 %
Double Excitation Contribution (+/-): 0.3630 % / 4.1919 %
||T1||/||T2|| : 4.5776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.270835 |
| 5 5 | 1 1 | 15 | | 0.904343 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.079571 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.079571 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.095483 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.095483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6156 %
Double Excitation Contribution (+/-): 0.4704 % / 1.9141 %
||T1||/||T2|| : 6.3983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.554322 |
| 1 1 | 2 2 | 7 | | 0.622193 |
| 2 2 | 1 1 | 11 | | 0.326907 |
| 3 3 | 1 1 | 13 | | 0.326907 |
| 5 5 | 2 1 | 16 | | 0.229830 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.055125 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.055125 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034093 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.034779 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034093 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030883
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= 0.960751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755686 20.563257
2 0.856668 23.311127
3 0.960747 26.143266
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.316323701279458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1482 %
Double Excitation Contribution (+/-): 89.7175 % / 4.1343 %
||T1||/||T2|| : 0.2559
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 | | -0.154500 |
| 2 2 | 2 1 | 12 | | 0.063994 |
| 3 3 | 1 1 | 13 | | -0.154500 |
| 3 3 | 2 1 | 14 | | 0.063994 |
| 5 5 | 1 1 | 15 | | -0.069325 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.926361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.049591
Printed all double excitations greater than 0.193754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4447 %
Double Excitation Contribution (+/-): 0.3632 % / 4.1921 %
||T1||/||T2|| : 4.5774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.270781 |
| 5 5 | 1 1 | 15 | | 0.904356 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.079576 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.079576 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.095484 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.095484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6157 %
Double Excitation Contribution (+/-): 0.4705 % / 1.9138 %
||T1||/||T2|| : 6.3985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.554315 |
| 1 1 | 2 2 | 7 | | 0.622250 |
| 2 2 | 1 1 | 11 | | 0.326882 |
| 3 3 | 1 1 | 13 | | 0.326882 |
| 5 5 | 2 1 | 16 | | 0.229822 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.055114 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.055114 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034093 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.034781 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034093 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.034781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030882
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= 0.856668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.759063 20.655146
2 0.856988 23.319825
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= 0.856988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.759054 20.654909
2 0.856988 23.319840
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.420082692688965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5391 %
Double Excitation Contribution (+/-): 89.3453 % / 4.1156 %
||T1||/||T2|| : 0.2645
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 | | -0.160213 |
| 2 2 | 2 1 | 12 | | 0.064471 |
| 3 3 | 1 1 | 13 | | -0.160213 |
| 3 3 | 2 1 | 14 | | 0.064471 |
| 5 5 | 1 1 | 15 | | -0.070333 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.924406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.051143
Printed all double excitations greater than 0.193350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5466 %
Double Excitation Contribution (+/-): 0.3642 % / 4.0893 %
||T1||/||T2|| : 4.6319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.270761 |
| 5 5 | 1 1 | 15 | | 0.904971 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.078532 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.078532 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.093869 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.093869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042206
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.759054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762012 20.735409
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761928 20.733128
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.515142620878848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8847 %
Double Excitation Contribution (+/-): 89.0165 % / 4.0988 %
||T1||/||T2|| : 0.2719
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 | | -0.165115 |
| 2 2 | 2 1 | 12 | | 0.064873 |
| 3 3 | 1 1 | 13 | | -0.165115 |
| 3 3 | 2 1 | 14 | | 0.064873 |
| 5 5 | 1 1 | 15 | | -0.071137 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.922677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.052477
Printed all double excitations greater than 0.192993
*******************************************************************************
--------------------------
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= 0.803976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4789600962 13.0331671983
2 0.6569509815 17.8765455640
3 0.7149208670 19.4539863923
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.798110966964103
@@ 2 2 -108.620120081668034
@@ 2 3 -108.562150196116832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6168 %
Double Excitation Contribution : 33.3832 %
||T1||/||T2|| : 1.4126
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 | | 0.808503 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.434643 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.207721 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.243973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.163238
Printed all double excitations greater than 0.115556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7039 %
Double Excitation Contribution : 77.2961 %
||T1||/||T2|| : 0.5420
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 | | 0.470285 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.428454 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.274044 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.680620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.095297
Printed all double excitations greater than 0.175836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1706 %
Double Excitation Contribution : 97.8294 %
||T1||/||T2|| : 0.1490
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 | | 0.043850 |
| 6 5 | 1 1 | 11 | | -0.135265 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.455195 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.237927 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.815679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.029466
Printed all double excitations greater than 0.197817
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= 0.714921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479730 13.054116
2 0.659680 17.950797
3 0.717749 19.530934
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= 0.717749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479704 13.053415
2 0.659613 17.948990
3 0.717662 19.528588
Converged root to diff. 0.000086 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.559408628017380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2264 %
Double Excitation Contribution : 32.7736 %
||T1||/||T2|| : 1.4322
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 | | 0.812243 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.430397 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.205803 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.240916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.163983
Printed all double excitations greater than 0.114497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1599 %
Double Excitation Contribution : 77.8401 %
||T1||/||T2|| : 0.5336
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 | | 0.464495 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.434828 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.272374 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.681068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.094149
Printed all double excitations greater than 0.176454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1638 %
Double Excitation Contribution : 97.8362 %
||T1||/||T2|| : 0.1487
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 | | 0.044507 |
| 6 5 | 1 1 | 11 | | -0.134656 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.455882 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.236820 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.815485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.029420
Printed all double excitations greater than 0.197824
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= 0.659613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480180 13.066373
2 0.661295 17.994741
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= 0.661295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480166 13.065981
2 0.661256 17.993693
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.615814989636959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5973 %
Double Excitation Contribution : 32.4027 %
||T1||/||T2|| : 1.4444
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 | | 0.814509 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.427785 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.204706 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.238968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.164435
Printed all double excitations greater than 0.113847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8333 %
Double Excitation Contribution : 78.1667 %
||T1||/||T2|| : 0.5285
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 | | 0.460978 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.438589 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.271325 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.681355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.093452
Printed all double excitations greater than 0.176824
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481517 13.102741
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481508 13.102487
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.795563514029212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6477 %
Double Excitation Contribution : 31.3523 %
||T1||/||T2|| : 1.4797
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 | | 0.820892 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.420303 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.201509 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.233432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.165708
Printed all double excitations greater than 0.111986
*******************************************************************************
--------------------------
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= 0.728460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4072774962 11.0825844287
2 0.5722315167 15.5712116578
3 0.6281835909 17.0937450457
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.869793566959217
@@ 2 2 -108.704839546449477
@@ 2 3 -108.648887472265045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3449 %
Double Excitation Contribution (+/-): 0.2675 % / 3.3876 %
||T1||/||T2|| : 5.1341
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 | | 0.972549 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052606 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038866 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.124227 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.076708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6779 %
Double Excitation Contribution (+/-): 21.1006 % / 77.2214 %
||T1||/||T2|| : 0.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.028528 |
| 2 1 | 1 2 | 3 | | 0.089423 |
| 2 1 | 2 2 | 4 | | -0.034884 |
| 4 3 | 1 1 | 10 | | 0.028528 |
| 6 5 | 1 1 | 11 | | 0.073646 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591555 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.449082 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.602448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.025907
Printed all double excitations greater than 0.198315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4616 %
Double Excitation Contribution (+/-): 35.3845 % / 55.1539 %
||T1||/||T2|| : 0.3233
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 | | 0.303784 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.582856 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.512152 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.511904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.061519
Printed all double excitations greater than 0.190303
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= 0.628184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407516 11.089077
2 0.575389 15.657131
3 0.631874 17.194172
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= 0.631874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407519 11.089160
2 0.575276 15.654054
3 0.631743 17.190607
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= 0.631743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407519 11.089156
2 0.575280 15.654161
3 0.631748 17.190733
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.645323212586646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4128 %
Double Excitation Contribution (+/-): 0.2658 % / 3.3214 %
||T1||/||T2|| : 5.1843
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 | | 0.972902 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052290 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038705 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.122676 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.075494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6919 %
Double Excitation Contribution (+/-): 20.7848 % / 77.5234 %
||T1||/||T2|| : 0.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.028617 |
| 2 1 | 1 2 | 3 | | 0.090236 |
| 2 1 | 2 2 | 4 | | -0.034910 |
| 4 3 | 1 1 | 10 | | 0.028617 |
| 6 5 | 1 1 | 11 | | 0.073485 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591141 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.445639 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.606002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.026014
Printed all double excitations greater than 0.198301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1341 %
Double Excitation Contribution (+/-): 35.6508 % / 55.2151 %
||T1||/||T2|| : 0.3171
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 | | 0.298458 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.584933 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.515476 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.509171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.060445
Printed all double excitations greater than 0.190647
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= 0.575280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407639 11.092417
2 0.576964 15.699988
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= 0.576964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407642 11.092499
2 0.576915 15.698667
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.700155660585935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4471 %
Double Excitation Contribution (+/-): 0.2651 % / 3.2878 %
||T1||/||T2|| : 5.2102
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 | | 0.973081 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052152 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038644 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.121876 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.074853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6992 %
Double Excitation Contribution (+/-): 20.6264 % / 77.6745 %
||T1||/||T2|| : 0.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.028662 |
| 2 1 | 1 2 | 3 | | 0.090690 |
| 2 1 | 2 2 | 4 | | -0.034946 |
| 4 3 | 1 1 | 10 | | 0.028662 |
| 6 5 | 1 1 | 11 | | 0.073339 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591145 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.443900 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.607681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.026070
Printed all double excitations greater than 0.198294
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408012 11.102579
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408013 11.102594
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.869058224587576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5420 %
Double Excitation Contribution (+/-): 0.2628 % / 3.1952 %
||T1||/||T2|| : 5.2838
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 | | 0.973572 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051657 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038436 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.119680 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.073102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196512
Printed all double excitations greater than 0.037192
*******************************************************************************
--------------------------
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= 0.803976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4789600962 13.0331671983
2 0.6569509815 17.8765455640
3 0.7149208670 19.4539863923
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.798110966964117
@@ 3 2 -108.620120081668034
@@ 3 3 -108.562150196116832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6168 %
Double Excitation Contribution : 33.3832 %
||T1||/||T2|| : 1.4126
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 | | 0.808503 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.207721 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.434643 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.243973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.163238
Printed all double excitations greater than 0.115556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7039 %
Double Excitation Contribution : 77.2961 %
||T1||/||T2|| : 0.5420
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 | | 0.470285 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.428454 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.680620 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.274044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.095297
Printed all double excitations greater than 0.175836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1706 %
Double Excitation Contribution : 97.8294 %
||T1||/||T2|| : 0.1490
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 | | 0.043850 |
| 7 5 | 1 1 | 11 | | -0.135265 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.237927 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.455195 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.815679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.029466
Printed all double excitations greater than 0.197817
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= 0.714921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479730 13.054116
2 0.659680 17.950797
3 0.717749 19.530934
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= 0.717749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479704 13.053415
2 0.659613 17.948990
3 0.717662 19.528588
Converged root to diff. 0.000086 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.559408628017380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2264 %
Double Excitation Contribution : 32.7736 %
||T1||/||T2|| : 1.4322
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 | | 0.812243 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.205803 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.430397 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.240916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.163983
Printed all double excitations greater than 0.114497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1599 %
Double Excitation Contribution : 77.8401 %
||T1||/||T2|| : 0.5336
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 | | 0.464495 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.434828 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.681068 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.272374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.094149
Printed all double excitations greater than 0.176454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1638 %
Double Excitation Contribution : 97.8362 %
||T1||/||T2|| : 0.1487
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 | | 0.044507 |
| 7 5 | 1 1 | 11 | | -0.134656 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.236820 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.455882 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.815485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.029420
Printed all double excitations greater than 0.197824
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= 0.659613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480180 13.066373
2 0.661295 17.994741
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= 0.661295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480166 13.065981
2 0.661256 17.993693
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.615814989636959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5973 %
Double Excitation Contribution : 32.4027 %
||T1||/||T2|| : 1.4444
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 | | 0.814509 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.204706 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.427785 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.238968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.164435
Printed all double excitations greater than 0.113847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8333 %
Double Excitation Contribution : 78.1667 %
||T1||/||T2|| : 0.5285
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 | | 0.460978 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.438589 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.681355 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.271325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.093452
Printed all double excitations greater than 0.176824
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481517 13.102741
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481508 13.102487
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.795563514029212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6477 %
Double Excitation Contribution : 31.3523 %
||T1||/||T2|| : 1.4797
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 | | 0.820892 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.201509 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.420303 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.233432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.165708
Printed all double excitations greater than 0.111986
*******************************************************************************
--------------------------
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= 0.728460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4072774962 11.0825844287
2 0.5722315167 15.5712116578
3 0.6281835909 17.0937450457
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.869793566959217
@@ 3 2 -108.704839546449477
@@ 3 3 -108.648887472265045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3449 %
Double Excitation Contribution (+/-): 0.2675 % / 3.3876 %
||T1||/||T2|| : 5.1341
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 | | 0.972549 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.124227 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052606 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038866 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.076708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6779 %
Double Excitation Contribution (+/-): 21.1006 % / 77.2214 %
||T1||/||T2|| : 0.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.028528 |
| 3 1 | 1 2 | 3 | | 0.089423 |
| 3 1 | 2 2 | 4 | | -0.034884 |
| 4 2 | 1 1 | 5 | | 0.028528 |
| 7 5 | 1 1 | 11 | | 0.073646 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.591555 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.449082 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.602448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.025907
Printed all double excitations greater than 0.198315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4616 %
Double Excitation Contribution (+/-): 35.3845 % / 55.1539 %
||T1||/||T2|| : 0.3233
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 | | 0.303784 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.512152 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.582856 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.511904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.061519
Printed all double excitations greater than 0.190303
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= 0.628184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407516 11.089077
2 0.575389 15.657131
3 0.631874 17.194172
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= 0.631874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407519 11.089160
2 0.575276 15.654054
3 0.631743 17.190607
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= 0.631743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407519 11.089156
2 0.575280 15.654161
3 0.631748 17.190733
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.645323212586646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4128 %
Double Excitation Contribution (+/-): 0.2658 % / 3.3214 %
||T1||/||T2|| : 5.1843
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 | | 0.972902 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.122676 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052290 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038705 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.075494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6919 %
Double Excitation Contribution (+/-): 20.7848 % / 77.5234 %
||T1||/||T2|| : 0.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.028617 |
| 3 1 | 1 2 | 3 | | 0.090236 |
| 3 1 | 2 2 | 4 | | -0.034910 |
| 4 2 | 1 1 | 5 | | 0.028617 |
| 7 5 | 1 1 | 11 | | 0.073485 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.591141 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.445639 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.606002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.026014
Printed all double excitations greater than 0.198301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1341 %
Double Excitation Contribution (+/-): 35.6508 % / 55.2151 %
||T1||/||T2|| : 0.3171
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 | | 0.298458 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.515476 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.584933 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.509171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.060445
Printed all double excitations greater than 0.190647
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= 0.575280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407639 11.092417
2 0.576964 15.699988
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= 0.576964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407642 11.092499
2 0.576915 15.698667
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.700155660585935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4471 %
Double Excitation Contribution (+/-): 0.2651 % / 3.2878 %
||T1||/||T2|| : 5.2102
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 | | 0.973081 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.121876 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052152 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038644 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.074853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6992 %
Double Excitation Contribution (+/-): 20.6264 % / 77.6745 %
||T1||/||T2|| : 0.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.028662 |
| 3 1 | 1 2 | 3 | | 0.090690 |
| 3 1 | 2 2 | 4 | | -0.034946 |
| 4 2 | 1 1 | 5 | | 0.028662 |
| 7 5 | 1 1 | 11 | | 0.073339 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.591145 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.443900 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.607681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.026070
Printed all double excitations greater than 0.198294
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408012 11.102579
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408013 11.102594
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.869058224587576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5420 %
Double Excitation Contribution (+/-): 0.2628 % / 3.1952 %
||T1||/||T2|| : 5.2838
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 | | 0.973572 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.119680 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051657 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038436 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.073102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196512
Printed all double excitations greater than 0.037192
*******************************************************************************
--------------------------
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= 0.798985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6518895467 17.7388169184
2 0.6541208011 17.7995324396
3 0.7241765017 19.7058450233
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.625181516417825
@@ 4 2 -108.622950261999463
@@ 4 3 -108.552894561451822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1611 %
Double Excitation Contribution : 99.8389 %
||T1||/||T2|| : 0.0402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.035942 |
| 8 5 | 1 1 | 7 | | 0.014758 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.277073 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.932146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.008028
Printed all double excitations greater than 0.199839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7995 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 | 0.491595 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491594 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491594 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
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 : 19.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0166 %
Double Excitation Contribution : 99.9834 %
||T1||/||T2|| : 0.0129
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 | | -0.006000 |
| 3 2 | 1 1 | 3 | | -0.006000 |
| 8 5 | 1 1 | 7 | | 0.008595 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.511313 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.454487 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.454487 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.511313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.002577
Printed all double excitations greater than 0.199983
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= 0.724177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654643 17.813732
2 0.655674 17.841803
3 0.726188 19.760582
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= 0.726188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654571 17.811778
2 0.655633 17.840688
3 0.726135 19.759151
Converged root to diff. 0.000053 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.550935618948969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1631 %
Double Excitation Contribution : 99.8369 %
||T1||/||T2|| : 0.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.036096 |
| 8 5 | 1 1 | 7 | | 0.014976 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.280696 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.931621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.008078
Printed all double excitations greater than 0.199837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8407 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 | 0.491582 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491582 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491582 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
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 : 19.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution : 99.9825 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.006501 |
| 3 2 | 1 1 | 3 | | -0.006501 |
| 8 5 | 1 1 | 7 | | 0.008346 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.509812 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.457240 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.457240 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.509812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.002649
Printed all double excitations greater than 0.199982
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= 0.655633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657018 17.878376
2 0.657039 17.878941
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= 0.657039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656971 17.877081
2 0.657012 17.878193
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.620059549473297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1649 %
Double Excitation Contribution : 99.8351 %
||T1||/||T2|| : 0.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.036235 |
| 8 5 | 1 1 | 7 | | 0.015160 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.283764 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.931181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.008122
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8782 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 | 0.491572 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.491568 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.491565 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.491561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656973 17.877144
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.620098087388442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1649 %
Double Excitation Contribution : 99.8351 %
||T1||/||T2|| : 0.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.036235 |
| 8 5 | 1 1 | 7 | | 0.015160 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.283764 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.931181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.008122
Printed all double excitations greater than 0.199835
*******************************************************************************
--------------------------
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= 0.720489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5814291911 15.8214931108
2 0.6202752779 16.8785489016
3 0.6400419497 17.4164274033
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.695641872008991
@@ 4 2 -108.656795785288253
@@ 4 3 -108.637029113458269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2020 %
Double Excitation Contribution (+/-): 0.0531 % / 99.7449 %
||T1||/||T2|| : 0.0450
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 | | 0.030327 |
| 2 3 | 2 1 | 6 | | -0.009227 |
| 3 2 | 1 1 | 3 | | 0.030327 |
| 3 2 | 2 1 | 4 | | -0.009227 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480860 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497379 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497379 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.008990
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1172 %
Double Excitation Contribution (+/-): 0.3815 % / 99.5014 %
||T1||/||T2|| : 0.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.023436 |
| 3 2 | 1 1 | 3 | | -0.023436 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.800649 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.280889 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.250099 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.250099 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.280889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.006846
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5756 %
Double Excitation Contribution (+/-): 0.2644 % / 99.1600 %
||T1||/||T2|| : 0.0761
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 | | -0.050135 |
| 2 3 | 2 1 | 6 | | 0.019093 |
| 3 2 | 1 1 | 3 | | 0.050135 |
| 3 2 | 2 1 | 4 | | -0.019093 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.230200 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.386307 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.413631 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.451965 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.451965 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.413631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.015174
Printed all double excitations greater than 0.199424
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= 0.640042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583149 15.868293
2 0.623227 16.958872
3 0.641938 17.468017
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= 0.641938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583109 15.867215
2 0.623160 16.957040
3 0.641894 17.466838
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.635176564811118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2032 %
Double Excitation Contribution (+/-): 0.0530 % / 99.7437 %
||T1||/||T2|| : 0.0451
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 | | 0.030425 |
| 2 3 | 2 1 | 6 | | -0.009224 |
| 3 2 | 1 1 | 3 | | 0.030425 |
| 3 2 | 2 1 | 4 | | -0.009224 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480819 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497370 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497370 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.009016
Printed all double excitations greater than 0.199797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1236 %
Double Excitation Contribution (+/-): 0.3809 % / 99.4954 %
||T1||/||T2|| : 0.0352
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 | | 0.024049 |
| 3 2 | 1 1 | 3 | | -0.024049 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.795103 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.283976 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.254862 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.254862 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.283976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.007032
Printed all double excitations greater than 0.199876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5825 %
Double Excitation Contribution (+/-): 0.2648 % / 99.1527 %
||T1||/||T2|| : 0.0765
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 | | -0.050454 |
| 2 3 | 2 1 | 6 | | 0.019156 |
| 3 2 | 1 1 | 3 | | 0.050454 |
| 3 2 | 2 1 | 4 | | -0.019156 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.229946 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.390058 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.412345 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.451534 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.451534 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.412345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.015265
Printed all double excitations greater than 0.199417
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= 0.623160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583500 15.877844
2 0.623820 16.974992
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= 0.623820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.583486 15.877472
2 0.623797 16.974369
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.653274460405314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2036 %
Double Excitation Contribution (+/-): 0.0530 % / 99.7434 %
||T1||/||T2|| : 0.0452
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 | | 0.030452 |
| 2 3 | 2 1 | 6 | | -0.009228 |
| 3 2 | 1 1 | 3 | | 0.030452 |
| 3 2 | 2 1 | 4 | | -0.009228 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480806 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497374 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497374 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.009024
Printed all double excitations greater than 0.199796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1252 %
Double Excitation Contribution (+/-): 0.3811 % / 99.4937 %
||T1||/||T2|| : 0.0354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.024197 |
| 3 2 | 1 1 | 3 | | -0.024197 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.794314 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.284207 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.255650 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.255650 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.284207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.007077
Printed all double excitations greater than 0.199875
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584311 15.899909
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.584311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.584294 15.899456
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.692776800417747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2042 %
Double Excitation Contribution (+/-): 0.0530 % / 99.7428 %
||T1||/||T2|| : 0.0452
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 | | 0.030498 |
| 2 3 | 2 1 | 6 | | -0.009229 |
| 3 2 | 1 1 | 3 | | 0.030498 |
| 3 2 | 2 1 | 4 | | -0.009229 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480785 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497373 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497373 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.480785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.009037
Printed all double excitations greater than 0.199796
*******************************************************************************
--------------------------
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= 0.793194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3427365238 9.3263352313
2 0.5325513762 14.4914601104
3 0.7854048188 21.3719522861
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.934334539362979
@@ 5 2 -108.744519686903232
@@ 5 3 -108.491666244292375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3181 %
Double Excitation Contribution : 3.6819 %
||T1||/||T2|| : 5.1147
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 | | -0.690360 |
| 7 3 | 1 1 | 16 | | 0.690360 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039876 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039876 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.072900 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052773 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072900 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8664 %
Double Excitation Contribution : 3.1336 %
||T1||/||T2|| : 5.5599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 8 | | 0.206489 |
| 6 2 | 1 1 | 13 | | 0.659462 |
| 7 3 | 1 1 | 16 | | 0.659462 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.050893 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.056262 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.050893 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.056262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196841
Printed all double excitations greater than 0.035404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0997 %
Double Excitation Contribution : 8.9003 %
||T1||/||T2|| : 3.1993
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 | | 0.932509 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.082406 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069718 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104634 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104634 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.104652 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.062278 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.104652 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.062278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190892
Printed all double excitations greater than 0.059667
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= 0.785405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342812 9.328390
2 0.532765 14.497282
3 0.785433 21.372713
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.491638284582493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3192 %
Double Excitation Contribution : 3.6808 %
||T1||/||T2|| : 5.1155
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 | | -0.690363 |
| 7 3 | 1 1 | 16 | | 0.690363 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039872 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039872 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.072860 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052757 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072860 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196285
Printed all double excitations greater than 0.038371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8663 %
Double Excitation Contribution : 3.1337 %
||T1||/||T2|| : 5.5598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 8 | | 0.206569 |
| 6 2 | 1 1 | 13 | | 0.659415 |
| 7 3 | 1 1 | 16 | | 0.659415 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.050861 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.056259 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.050861 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.056259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196841
Printed all double excitations greater than 0.035404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1062 %
Double Excitation Contribution : 8.8938 %
||T1||/||T2|| : 3.2006
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 | | 0.932524 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.082380 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069700 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104585 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104585 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.104588 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.062260 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.104588 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.062260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190899
Printed all double excitations greater than 0.059645
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= 0.532765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344984 9.387495
2 0.538733 14.659658
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= 0.538733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344940 9.386290
2 0.538611 14.656352
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= 0.538611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344941 9.386315
2 0.538613 14.656416
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.738457666665511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3638 %
Double Excitation Contribution : 3.6362 %
||T1||/||T2|| : 5.1480
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 | | -0.690470 |
| 7 3 | 1 1 | 16 | | 0.690470 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039818 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039818 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.071280 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052355 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.071280 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution : 3.1266 %
||T1||/||T2|| : 5.5663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 8 | | 0.209379 |
| 6 2 | 1 1 | 13 | | 0.658028 |
| 7 3 | 1 1 | 16 | | 0.658028 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.049774 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.056047 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.049774 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.056047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035364
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346310 9.423565
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346301 9.423329
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.930770084406021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3907 %
Double Excitation Contribution : 3.6093 %
||T1||/||T2|| : 5.1678
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 | | -0.690535 |
| 7 3 | 1 1 | 16 | | 0.690535 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039774 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039774 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.070336 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052108 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.070336 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.052108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037996
*******************************************************************************
--------------------------
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= 0.717101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2369499631 6.4477364832
2 0.2860294879 7.7832582901
3 0.7057289576 19.2038618132
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.040121100089564
@@ 5 2 -108.991041575263154
@@ 5 3 -108.571342105546918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4771 %
Double Excitation Contribution (+/-): 0.1335 % / 0.3894 %
||T1||/||T2|| : 13.7934
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 | | 0.697190 |
| 7 3 | 1 1 | 16 | | 0.697190 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014826 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4485 %
Double Excitation Contribution (+/-): 0.0884 % / 0.4631 %
||T1||/||T2|| : 13.4280
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 | | 0.699122 |
| 7 3 | 1 1 | 16 | | -0.699122 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015296 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3258 %
Double Excitation Contribution (+/-): 0.3135 % / 7.3606 %
||T1||/||T2|| : 3.4685
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 | | 0.938157 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.168599 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.168599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192173
Printed all double excitations greater than 0.055405
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= 0.705729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236987 6.448740
2 0.286097 7.785083
3 0.705785 19.205391
Converged root to diff. -0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.571285909461594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4772 %
Double Excitation Contribution (+/-): 0.1335 % / 0.3894 %
||T1||/||T2|| : 13.7935
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 | | 0.697190 |
| 7 3 | 1 1 | 16 | | 0.697190 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014826 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4485 %
Double Excitation Contribution (+/-): 0.0884 % / 0.4631 %
||T1||/||T2|| : 13.4280
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 | | 0.699122 |
| 7 3 | 1 1 | 16 | | -0.699122 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015296 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3572 %
Double Excitation Contribution (+/-): 0.3129 % / 7.3299 %
||T1||/||T2|| : 3.4762
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 | | 0.938306 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.168172 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.168172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055291
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= 0.286097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238266 6.483548
2 0.288258 7.843886
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= 0.288258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238261 6.483411
2 0.288249 7.843646
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.988822370175058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4809 %
Double Excitation Contribution (+/-): 0.1329 % / 0.3861 %
||T1||/||T2|| : 13.8440
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 | | 0.697108 |
| 7 3 | 1 1 | 16 | | 0.697108 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014661 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4506 %
Double Excitation Contribution (+/-): 0.0875 % / 0.4618 %
||T1||/||T2|| : 13.4548
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 | | 0.699053 |
| 7 3 | 1 1 | 16 | | -0.699053 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015156 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014824
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238390 6.486914
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238389 6.486906
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 -109.038681633775255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4813 %
Double Excitation Contribution (+/-): 0.1328 % / 0.3858 %
||T1||/||T2|| : 13.8493
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 | | 0.697102 |
| 7 3 | 1 1 | 16 | | 0.697102 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014647 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014404
*******************************************************************************
--------------------------
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= 0.862888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3172117002 8.6317694487
2 0.7742850120 21.0693669508
3 0.8103050928 22.0495232073
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.959859362991693
@@ 6 2 -108.502786051097488
@@ 6 3 -108.466765970346998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6522 %
Double Excitation Contribution : 7.3478 %
||T1||/||T2|| : 3.5510
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 | | 0.955377 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058777 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.175197 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109399 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2440 %
Double Excitation Contribution : 49.7560 %
||T1||/||T2|| : 1.0049
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 | | 0.551255 |
| 6 1 | 1 1 | 1 | | 0.404197 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.546384 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.368559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.141766
Printed all double excitations greater than 0.141076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8500 %
Double Excitation Contribution : 34.1500 %
||T1||/||T2|| : 1.3886
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 | | -0.761822 |
| 6 1 | 1 1 | 1 | | 0.234704 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.292835 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.151805 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.230588 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.371618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.162296
Printed all double excitations greater than 0.116876
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= 0.810305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317373 8.636153
2 0.775463 21.101418
3 0.811200 22.073861
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= 0.811200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317370 8.636090
2 0.775443 21.100874
3 0.811185 22.073460
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.465886308751010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6882 %
Double Excitation Contribution : 7.3118 %
||T1||/||T2|| : 3.5604
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 | | 0.955566 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058700 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174682 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109048 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4061 %
Double Excitation Contribution : 48.5939 %
||T1||/||T2|| : 1.0285
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 | | 0.563367 |
| 6 1 | 1 1 | 1 | | 0.401833 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.540229 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.362308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.143396
Printed all double excitations greater than 0.139419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0114 %
Double Excitation Contribution : 34.9886 %
||T1||/||T2|| : 1.3631
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 | | -0.753773 |
| 6 1 | 1 1 | 1 | | 0.242696 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.301768 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.153556 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.228286 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.376498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.161259
Printed all double excitations greater than 0.118302
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= 0.775443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317478 8.639010
2 0.776194 21.121319
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= 0.776194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317476 8.638957
2 0.776178 21.120887
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.500892709707287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7115 %
Double Excitation Contribution : 7.2885 %
||T1||/||T2|| : 3.5665
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 | | 0.955688 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058657 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174355 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108807 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192574
Printed all double excitations greater than 0.053995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1733 %
Double Excitation Contribution : 47.8267 %
||T1||/||T2|| : 1.0445
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 | | 0.571334 |
| 6 1 | 1 1 | 1 | | 0.400118 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.536073 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.358202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.144462
Printed all double excitations greater than 0.138314
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318730 8.673085
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318727 8.673013
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.958343698467502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9555 %
Double Excitation Contribution : 7.0445 %
||T1||/||T2|| : 3.6326
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 | | 0.956973 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058172 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.170871 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106313 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.192827
Printed all double excitations greater than 0.053083
*******************************************************************************
--------------------------
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= 0.816680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2668383414 7.2610406298
2 0.7307263013 19.8840741373
3 0.7516591370 20.4536855709
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.010232721741076
@@ 6 2 -108.546344761830582
@@ 6 3 -108.525411926177114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5251 %
Double Excitation Contribution (+/-): 0.2744 % / 1.2005 %
||T1||/||T2|| : 8.1733
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 | | 0.984448 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036087 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063680 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033738 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5187 %
Double Excitation Contribution (+/-): 13.5048 % / 57.9765 %
||T1||/||T2|| : 0.6316
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 | | 0.489637 |
| 5 2 | 2 1 | 8 | | -0.109577 |
| 6 1 | 1 1 | 1 | | 0.144260 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.514382 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.357752 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.530016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.106806
Printed all double excitations greater than 0.169093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1640 %
Double Excitation Contribution (+/-): 0.4045 % / 5.4314 %
||T1||/||T2|| : 4.0169
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 | | 0.903785 |
| 5 2 | 2 1 | 8 | | -0.207627 |
| 6 1 | 1 1 | 1 | | -0.251656 |
+-----------------------------------------------------------------------------+
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.145558 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.050665 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.153296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048315
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= 0.751659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267056 7.266966
2 0.732721 19.938360
3 0.752352 20.472552
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= 0.752352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267055 7.266933
2 0.732702 19.937836
3 0.752347 20.472416
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.524723606059638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5314 %
Double Excitation Contribution (+/-): 0.2732 % / 1.1954 %
||T1||/||T2|| : 8.1908
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 | | 0.984475 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036031 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063481 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033637 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8654 %
Double Excitation Contribution (+/-): 12.9820 % / 56.1526 %
||T1||/||T2|| : 0.6682
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 | | 0.513644 |
| 5 2 | 2 1 | 8 | | -0.114815 |
| 6 1 | 1 1 | 1 | | 0.138100 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.507267 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.350632 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.520666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.111113
Printed all double excitations greater than 0.166294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9995 %
Double Excitation Contribution (+/-): 0.4487 % / 5.5518 %
||T1||/||T2|| : 3.9579
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 | | 0.902032 |
| 5 2 | 2 1 | 8 | | -0.207239 |
| 6 1 | 1 1 | 1 | | -0.254720 |
+-----------------------------------------------------------------------------+
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.144162 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.054756 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.158812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
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= 0.732702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267116 7.268589
2 0.733278 19.953510
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= 0.733278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267115 7.268562
2 0.733265 19.953144
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.543806489699975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5329 %
Double Excitation Contribution (+/-): 0.2730 % / 1.1941 %
||T1||/||T2|| : 8.1951
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 | | 0.984480 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036015 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063433 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033615 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6351 %
Double Excitation Contribution (+/-): 12.8077 % / 55.5572 %
||T1||/||T2|| : 0.6802
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 | | 0.521294 |
| 5 2 | 2 1 | 8 | | -0.116489 |
| 6 1 | 1 1 | 1 | | 0.135945 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.505010 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.348225 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.517495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.112490
Printed all double excitations greater than 0.165366
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268441 7.304648
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268439 7.304603
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.008631834142193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5706 %
Double Excitation Contribution (+/-): 0.2661 % / 1.1633 %
||T1||/||T2|| : 8.3042
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 | | 0.984644 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035647 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062190 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032941 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023911
*******************************************************************************
--------------------------
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= 0.862888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3172117002 8.6317694487
2 0.7742850120 21.0693669508
3 0.8103050928 22.0495232073
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.959859362991693
@@ 7 2 -108.502786051097488
@@ 7 3 -108.466765970346998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6522 %
Double Excitation Contribution : 7.3478 %
||T1||/||T2|| : 3.5510
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 | | 0.955377 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058777 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109399 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.175197 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.192512
Printed all double excitations greater than 0.054214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2440 %
Double Excitation Contribution : 49.7560 %
||T1||/||T2|| : 1.0049
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 | | 0.551255 |
| 7 1 | 1 1 | 1 | | 0.404197 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.546384 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.368559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.141766
Printed all double excitations greater than 0.141076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8500 %
Double Excitation Contribution : 34.1500 %
||T1||/||T2|| : 1.3886
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 | | -0.761822 |
| 7 1 | 1 1 | 1 | | 0.234704 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.151805 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.292835 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.371618 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.230588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.162296
Printed all double excitations greater than 0.116876
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= 0.810305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317373 8.636153
2 0.775463 21.101418
3 0.811200 22.073861
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= 0.811200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317370 8.636090
2 0.775443 21.100874
3 0.811185 22.073460
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.465886308751010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6882 %
Double Excitation Contribution : 7.3118 %
||T1||/||T2|| : 3.5604
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 | | 0.955566 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058700 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109048 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174682 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4061 %
Double Excitation Contribution : 48.5939 %
||T1||/||T2|| : 1.0285
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 | | 0.563367 |
| 7 1 | 1 1 | 1 | | 0.401833 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.540229 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.362308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.143396
Printed all double excitations greater than 0.139419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0114 %
Double Excitation Contribution : 34.9886 %
||T1||/||T2|| : 1.3631
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 | | -0.753773 |
| 7 1 | 1 1 | 1 | | 0.242696 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.153556 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.301768 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.376498 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.228286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.161259
Printed all double excitations greater than 0.118302
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= 0.775443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317478 8.639010
2 0.776194 21.121319
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= 0.776194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317476 8.638957
2 0.776178 21.120887
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.500892709707301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7115 %
Double Excitation Contribution : 7.2885 %
||T1||/||T2|| : 3.5665
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 | | 0.955688 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058657 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108807 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174355 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192574
Printed all double excitations greater than 0.053995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1733 %
Double Excitation Contribution : 47.8267 %
||T1||/||T2|| : 1.0445
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 | | 0.571334 |
| 7 1 | 1 1 | 1 | | 0.400118 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.536073 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.358202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.144462
Printed all double excitations greater than 0.138314
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318730 8.673085
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318727 8.673013
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.958343698467502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9555 %
Double Excitation Contribution : 7.0445 %
||T1||/||T2|| : 3.6326
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 | | 0.956973 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058172 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106313 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.170871 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.192827
Printed all double excitations greater than 0.053083
*******************************************************************************
--------------------------
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= 0.816680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2668383414 7.2610406298
2 0.7307263013 19.8840741373
3 0.7516591370 20.4536855709
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.010232721741076
@@ 7 2 -108.546344761830582
@@ 7 3 -108.525411926177128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5251 %
Double Excitation Contribution (+/-): 0.2744 % / 1.2005 %
||T1||/||T2|| : 8.1733
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 | | 0.984448 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033738 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063680 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036087 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5187 %
Double Excitation Contribution (+/-): 13.5048 % / 57.9765 %
||T1||/||T2|| : 0.6316
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 | | 0.489637 |
| 5 3 | 2 1 | 9 | | -0.109577 |
| 7 1 | 1 1 | 1 | | 0.144260 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.357752 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.514382 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.530016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.106806
Printed all double excitations greater than 0.169093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1640 %
Double Excitation Contribution (+/-): 0.4045 % / 5.4314 %
||T1||/||T2|| : 4.0169
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 | | 0.903785 |
| 5 3 | 2 1 | 9 | | -0.207627 |
| 7 1 | 1 1 | 1 | | -0.251656 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.050665 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.153296 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.145558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048315
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= 0.751659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267056 7.266966
2 0.732721 19.938360
3 0.752352 20.472552
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= 0.752352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267055 7.266933
2 0.732702 19.937836
3 0.752347 20.472416
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.524723606059638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5314 %
Double Excitation Contribution (+/-): 0.2732 % / 1.1954 %
||T1||/||T2|| : 8.1908
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 | | 0.984475 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033637 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063481 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036031 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8654 %
Double Excitation Contribution (+/-): 12.9820 % / 56.1526 %
||T1||/||T2|| : 0.6682
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 | | 0.513644 |
| 5 3 | 2 1 | 9 | | -0.114815 |
| 7 1 | 1 1 | 1 | | 0.138100 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.350632 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.507267 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.520666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.111113
Printed all double excitations greater than 0.166294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9995 %
Double Excitation Contribution (+/-): 0.4487 % / 5.5518 %
||T1||/||T2|| : 3.9579
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 | | 0.902032 |
| 5 3 | 2 1 | 9 | | -0.207239 |
| 7 1 | 1 1 | 1 | | -0.254720 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.054756 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.158812 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.144162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
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= 0.732702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267116 7.268589
2 0.733278 19.953510
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= 0.733278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267115 7.268562
2 0.733265 19.953144
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.543806489699989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5329 %
Double Excitation Contribution (+/-): 0.2730 % / 1.1941 %
||T1||/||T2|| : 8.1951
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 | | 0.984480 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033615 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063433 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036015 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6351 %
Double Excitation Contribution (+/-): 12.8077 % / 55.5572 %
||T1||/||T2|| : 0.6802
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 | | 0.521294 |
| 5 3 | 2 1 | 9 | | -0.116489 |
| 7 1 | 1 1 | 1 | | 0.135945 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.348225 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.505010 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.517495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.112490
Printed all double excitations greater than 0.165366
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268441 7.304648
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268439 7.304603
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.008631834142193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5706 %
Double Excitation Contribution (+/-): 0.2661 % / 1.1633 %
||T1||/||T2|| : 8.3042
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 | | 0.984644 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032941 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062190 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035647 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023911
*******************************************************************************
--------------------------
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= 1.005603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3253389974 8.8529244562
2 0.3404037949 9.2628584488
3 0.8956234364 24.3711534359
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.951732065760297
@@ 8 2 -108.936667268269531
@@ 8 3 -108.381447626719520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9550 %
Double Excitation Contribution : 2.0450 %
||T1||/||T2|| : 6.9209
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 | | -0.695461 |
| 7 2 | 1 1 | 3 | | 0.695461 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007634 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007634 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007334 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007334 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012440 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010703 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012440 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010703 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012666 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007669 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020277 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014328 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.017673 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020252 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014312 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016091 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014942 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006028 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006028 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016091 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012666 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007669 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.017673 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020252 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020277 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014328 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014312 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014942 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009869 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006248 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009869 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006248 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007161 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009410 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011810 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022188 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007172 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013136 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022188 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010307 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006452 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007862 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013136 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007139 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005759 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008203 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006671 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006154 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012673 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012673 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008203 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023045 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023045 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006671 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010157 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006154 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007161 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009410 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011810 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007172 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013136 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013136 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022188 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022188 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010307 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006452 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007862 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007139 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005759 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008203 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006671 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006154 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012673 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012673 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008203 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023045 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006671 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006154 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023045 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010157 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.010073 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008916 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007911 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020942 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007669 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014312 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016124 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010722 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006643 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007617 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012666 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016405 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007362 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019793 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010481 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012666 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.010073 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007669 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014312 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010481 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007362 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016405 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008916 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007911 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016124 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006643 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007617 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020942 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019793 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.005720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2692 %
Double Excitation Contribution : 3.7308 %
||T1||/||T2|| : 5.0798
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 | | 0.690239 |
| 7 2 | 1 1 | 3 | | 0.690239 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.074671 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.053159 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.074671 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.053159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0438 %
Double Excitation Contribution : 99.9562 %
||T1||/||T2|| : 0.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.014078 |
| 6 3 | 2 1 | 7 | | -0.004511 |
| 7 2 | 1 1 | 3 | | 0.014078 |
| 7 2 | 2 1 | 4 | | 0.004511 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683771 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.004187
Printed all double excitations greater than 0.199956
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= 0.895623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326479 8.883947
2 0.341681 9.297606
3 0.899932 24.488390
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= 0.899932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326439 8.882846
2 0.341635 9.296369
3 0.899769 24.483957
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= 0.899769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326440 8.882888
2 0.341637 9.296416
3 0.899775 24.484124
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.377296049495939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9509 %
Double Excitation Contribution : 2.0491 %
||T1||/||T2|| : 6.9140
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 | | -0.695418 |
| 7 2 | 1 1 | 3 | | 0.695418 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007653 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007653 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007340 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007340 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012453 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010717 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012453 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010717 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012658 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007663 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020427 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014465 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.017791 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020363 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014303 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016088 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014933 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006031 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006031 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016088 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012658 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007663 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.017791 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020363 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020427 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014465 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014303 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014933 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009887 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006260 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009887 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006260 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007160 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009408 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011810 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022180 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007184 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013133 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022180 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010286 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006434 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007861 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013133 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007140 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005757 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008212 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006673 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006148 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012675 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012675 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008212 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023037 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023037 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006673 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010158 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006148 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007160 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009408 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011810 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007184 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013133 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013133 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022180 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022180 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010286 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006434 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007861 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007140 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005757 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008212 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006673 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006148 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012675 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012675 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008212 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023037 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006673 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006148 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023037 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010158 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.010015 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008827 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007857 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020919 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007663 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014303 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016106 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010712 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006644 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007612 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012658 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016531 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007358 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019764 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010633 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012658 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.010015 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007663 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014303 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010633 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007358 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016531 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008827 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007857 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016106 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006644 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007612 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020919 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019764 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.005726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2958 %
Double Excitation Contribution : 3.7042 %
||T1||/||T2|| : 5.0987
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 | | 0.690304 |
| 7 2 | 1 1 | 3 | | 0.690304 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.073707 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052944 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.073707 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.038492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0431 %
Double Excitation Contribution : 99.9569 %
||T1||/||T2|| : 0.0208
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 | | -0.013980 |
| 6 3 | 2 1 | 7 | | -0.004437 |
| 7 2 | 1 1 | 3 | | 0.013980 |
| 7 2 | 2 1 | 4 | | 0.004437 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683820 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.004154
Printed all double excitations greater than 0.199957
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= 0.341637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330640 8.997182
2 0.346331 9.424141
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= 0.346331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330614 8.996460
2 0.346301 9.423332
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.930769975615249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9391 %
Double Excitation Contribution : 2.0609 %
||T1||/||T2|| : 6.8937
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 | | -0.695264 |
| 7 2 | 1 1 | 3 | | 0.695264 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007728 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007728 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007370 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007370 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012501 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010781 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012501 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010781 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012622 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007637 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020925 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014903 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018179 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020714 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014260 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016073 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014894 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006046 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006046 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016073 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012622 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007637 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018179 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020714 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020925 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014903 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014260 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014894 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009954 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006316 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009954 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006316 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007156 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009397 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011805 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022138 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007220 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013119 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022138 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010184 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006353 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007860 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013119 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007145 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005747 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008234 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006679 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006128 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012674 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012674 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008234 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.022999 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.022999 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006679 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010158 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006128 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007156 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009397 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011805 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007220 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013119 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013119 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022138 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022138 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010184 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006353 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007860 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007145 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005747 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008234 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006679 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006128 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012674 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012674 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008234 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.022999 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006679 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006128 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.022999 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010158 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.009786 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008466 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007658 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020820 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007637 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014260 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016032 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010673 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006651 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007590 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012622 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016938 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007343 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019640 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.011127 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012622 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.009786 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007637 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014260 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.011127 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007343 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016938 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008466 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007658 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016032 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006651 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007590 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020820 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019640 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.005742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3910 %
Double Excitation Contribution : 3.6090 %
||T1||/||T2|| : 5.1681
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 | | 0.690536 |
| 7 2 | 1 1 | 3 | | 0.690536 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.070319 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052109 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.070319 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037995
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330702 8.998866
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.946368800789713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9391 %
Double Excitation Contribution : 2.0609 %
||T1||/||T2|| : 6.8937
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 | | -0.695264 |
| 7 2 | 1 1 | 3 | | 0.695264 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007728 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007728 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007370 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007370 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012501 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010781 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012501 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010781 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012622 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007637 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.020925 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014903 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018179 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020714 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014260 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016073 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.014894 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.006046 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.006046 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016073 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012622 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007637 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018179 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020714 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.020925 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014903 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014260 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.014894 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009954 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.006316 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009954 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.006316 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.007156 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009397 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011805 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022138 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007220 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013119 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022138 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010184 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006353 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007860 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.013119 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007145 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005747 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008234 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006679 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006128 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012674 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012674 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008234 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.022999 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.022999 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006679 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.010158 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006128 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.007156 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009397 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011805 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007220 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013119 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.013119 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022138 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022138 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010184 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006353 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007860 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007145 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005747 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008234 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006679 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006128 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012674 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012674 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008234 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.022999 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006679 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006128 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.022999 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.010158 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.009786 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.008466 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007658 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020820 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007637 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014260 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016032 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.010673 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006651 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007590 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012622 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016938 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.007343 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019640 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.011127 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012622 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.009786 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007637 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014260 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.011127 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.007343 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016938 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.008466 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007658 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016032 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006651 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007590 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020820 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019640 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.010673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.005742
*******************************************************************************
--------------------------
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= 0.824321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2853268357 7.7641381521
2 0.3150531327 8.5730318414
3 0.7395194601 20.1233481603
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.991744227424562
@@ 8 2 -108.962017930407555
@@ 8 3 -108.537551603012233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4479 %
Double Excitation Contribution (+/-): 0.0887 % / 0.4634 %
||T1||/||T2|| : 13.4214
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 | | 0.699145 |
| 7 2 | 1 1 | 3 | | 0.699145 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015337 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9295 %
Double Excitation Contribution (+/-): 0.1124 % / 0.9581 %
||T1||/||T2|| : 9.6132
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 | | 0.698692 |
| 7 2 | 1 1 | 3 | | -0.698692 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.037730 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026928 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.037730 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1070 %
Double Excitation Contribution (+/-): 0.3988 % / 98.4942 %
||T1||/||T2|| : 0.1058
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 | | -0.053245 |
| 8 1 | 1 2 | 2 | | 0.090237 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.691518 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.691518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.021043
Printed all double excitations greater than 0.198890
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= 0.739519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285890 7.779473
2 0.315807 8.593536
3 0.741813 20.185756
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= 0.741813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285876 7.779094
2 0.315790 8.593075
3 0.741754 20.184143
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.535317438109274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4484 %
Double Excitation Contribution (+/-): 0.0885 % / 0.4631 %
||T1||/||T2|| : 13.4268
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 | | 0.699129 |
| 7 2 | 1 1 | 3 | | 0.699129 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015309 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9360 %
Double Excitation Contribution (+/-): 0.1122 % / 0.9518 %
||T1||/||T2|| : 9.6428
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 | | 0.698697 |
| 7 2 | 1 1 | 3 | | -0.698697 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.037383 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026838 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.037383 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1137 %
Double Excitation Contribution (+/-): 0.3968 % / 98.4895 %
||T1||/||T2|| : 0.1061
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 | | -0.053480 |
| 8 1 | 1 2 | 2 | | 0.090478 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.691497 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.691497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.021106
Printed all double excitations greater than 0.198883
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= 0.315790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288128 7.840359
2 0.318805 8.675130
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= 0.318805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288115 7.840016
2 0.318790 8.674714
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.958281164095339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4505 %
Double Excitation Contribution (+/-): 0.0876 % / 0.4619 %
||T1||/||T2|| : 13.4529
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 | | 0.699057 |
| 7 2 | 1 1 | 3 | | 0.699057 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015164 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9621 %
Double Excitation Contribution (+/-): 0.1111 % / 0.9267 %
||T1||/||T2|| : 9.7648
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 | | 0.698714 |
| 7 2 | 1 1 | 3 | | -0.698714 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.036023 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026494 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.036023 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020375
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288242 7.843468
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288242 7.843454
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.988829411021243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4505 %
Double Excitation Contribution (+/-): 0.0876 % / 0.4619 %
||T1||/||T2|| : 13.4529
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 | | 0.699057 |
| 7 2 | 1 1 | 3 | | 0.699057 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015164 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014826
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9338493855
Total MP2 energy: -109.2652969186
Total CC2 energy: -109.2724362069
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9195049 | 25.02100 | 201807.988 | 92.55 |
| ^1Ag | 2 | 1.0189742 | 27.72770 | 223638.980 | 95.75 |
| ^1Ag | 3 | 1.0431046 | 28.38432 | 228934.992 | 92.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8679907 | 23.61923 | 190501.933 | 98.33 |
| ^3Ag | 2 | 0.9651168 | 26.26216 | 211818.658 | 98.48 |
| ^3Ag | 3 | 0.9959981 | 27.10249 | 218596.316 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5185920 | 14.11161 | 113817.787 | 91.75 |
| ^1B3u | 2 | 1.0148445 | 27.61532 | 222732.631 | 93.47 |
| ^1B3u | 3 | 1.0628062 | 28.92043 | 233258.998 | 98.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4175546 | 11.36224 | 91642.647 | 98.31 |
| ^3B3u | 2 | 0.9900901 | 26.94172 | 217299.663 | 98.14 |
| ^3B3u | 3 | 1.0200808 | 27.75781 | 223881.846 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5185920 | 14.11161 | 113817.787 | 91.75 |
| ^1B2u | 2 | 1.0148445 | 27.61532 | 222732.631 | 93.47 |
| ^1B2u | 3 | 1.0628062 | 28.92043 | 233258.998 | 98.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4175546 | 11.36224 | 91642.647 | 98.31 |
| ^3B2u | 2 | 0.9900901 | 26.94172 | 217299.663 | 98.14 |
| ^3B2u | 3 | 1.0200808 | 27.75781 | 223881.846 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0590972 | 28.81950 | 232444.958 | 93.14 |
| ^1B1g | 2 | 1.0631985 | 28.93110 | 233345.105 | 93.88 |
| ^1B1g | 3 | 1.4331631 | 38.99835 | 314542.938 | 6.23 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0410901 | 28.32950 | 228492.872 | 98.49 |
| ^3B1g | 2 | 1.0631141 | 28.92881 | 233326.567 | 98.15 |
| ^3B1g | 3 | 1.4347315 | 39.04103 | 314887.158 | 19.09 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3699118 | 10.06581 | 81186.263 | 98.06 |
| ^1B1u | 2 | 0.5728019 | 15.58673 | 125715.475 | 97.79 |
| ^1B1u | 3 | 0.7883443 | 21.45194 | 173021.564 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2610903 | 7.10463 | 57302.688 | 99.58 |
| ^3B1u | 2 | 0.3063800 | 8.33702 | 67242.633 | 99.56 |
| ^3B1u | 3 | 0.7249089 | 19.72577 | 159099.110 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3234317 | 8.80102 | 70985.054 | 95.42 |
| ^1B2g | 2 | 0.8316405 | 22.63009 | 182524.000 | 97.40 |
| ^1B2g | 3 | 1.0235399 | 27.85194 | 224641.045 | 88.33 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2750164 | 7.48358 | 60359.122 | 98.84 |
| ^3B2g | 2 | 0.7846378 | 21.35108 | 172208.080 | 99.38 |
| ^3B2g | 3 | 0.9918334 | 26.98916 | 217682.271 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3234317 | 8.80102 | 70985.054 | 95.42 |
| ^1B3g | 2 | 0.8316405 | 22.63009 | 182524.000 | 97.40 |
| ^1B3g | 3 | 1.0235399 | 27.85194 | 224641.045 | 88.33 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2750164 | 7.48358 | 60359.122 | 98.84 |
| ^3B3g | 2 | 0.7846378 | 21.35108 | 172208.080 | 99.38 |
| ^3B3g | 3 | 0.9918334 | 26.98916 | 217682.271 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3476103 | 9.45896 | 76291.639 | 98.47 |
| ^1Au | 2 | 0.3699114 | 10.06580 | 81186.164 | 98.06 |
| ^1Au | 3 | 1.2111540 | 32.95718 | 265817.585 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3063799 | 8.33702 | 67242.624 | 99.56 |
| ^3Au | 2 | 0.3440087 | 9.36095 | 75501.175 | 99.40 |
| ^3Au | 3 | 1.1984975 | 32.61278 | 263039.793 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3529313480
2 ^1Ag -108.2534620294
3 ^1Ag -108.2293316216
1 ^3Ag -108.4044455262
2 ^3Ag -108.3073193811
3 ^3Ag -108.2764380963
1 ^1B3u -108.7538442084
2 ^1B3u -108.2575916581
3 ^1B3u -108.2096299999
1 ^3B3u -108.8548815802
2 ^3B3u -108.2823460842
3 ^3B3u -108.2523554492
1 ^1B2u -108.7538442084
2 ^1B2u -108.2575916581
3 ^1B2u -108.2096299999
1 ^3B2u -108.8548815802
2 ^3B2u -108.2823460842
3 ^3B2u -108.2523554492
1 ^1B1g -108.2133390401
2 ^1B1g -108.2092376672
3 ^1B1g -107.8392731189
1 ^3B1g -108.2313460690
2 ^3B1g -108.2093221323
3 ^3B1g -107.8377047339
1 ^1B1u -108.9025243715
2 ^1B1u -108.6996343510
3 ^1B1u -108.4840919492
1 ^3B1u -109.0113459460
2 ^3B1u -108.9660562237
3 ^3B1u -108.5475273169
1 ^1B2g -108.9490045015
2 ^1B2g -108.4407956636
3 ^1B2g -108.2488962863
1 ^3B2g -108.9974198085
2 ^3B2g -108.4877984518
3 ^3B2g -108.2806027934
1 ^1B3g -108.9490045015
2 ^1B3g -108.4407956636
3 ^1B3g -108.2488962863
1 ^3B3g -108.9974198085
2 ^3B3g -108.4877984518
3 ^3B3g -108.2806027934
1 ^1Au -108.9248259176
2 ^1Au -108.9025248230
3 ^1Au -108.0612821603
1 ^3Au -108.9660562654
2 ^3Au -108.9284275370
3 ^3Au -108.0739387158
Total SCF energy: -108.9338493855
Total RSTAR energy: -109.2724362069
Total CCSD energy: -109.2618209520
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6470652 | 17.60754 | 142014.405 | 0.79 |
| ^1Ag | 2 | 0.7676274 | 20.88820 | 168474.731 | 2.78 |
| ^1Ag | 3 | 0.8243035 | 22.43044 | 180913.709 | 1.72 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8438898 | 22.96341 | 185212.391 | 35.19 |
| ^3Ag | 2 | 0.8630924 | 23.48594 | 189426.881 | 96.13 |
| ^3Ag | 3 | 0.9661751 | 26.29096 | 212050.929 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4948957 | 13.46680 | 108617.044 | 80.14 |
| ^1B3u | 2 | 0.7448657 | 20.26883 | 163479.123 | 12.29 |
| ^1B3u | 3 | 0.8039757 | 21.87729 | 176452.279 | 2.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4100006 | 11.15668 | 89984.734 | 97.63 |
| ^3B3u | 2 | 0.6602063 | 17.96513 | 144898.526 | 2.04 |
| ^3B3u | 3 | 0.7284595 | 19.82239 | 159878.385 | 4.56 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4948957 | 13.46680 | 108617.044 | 80.14 |
| ^1B2u | 2 | 0.7448657 | 20.26883 | 163479.123 | 12.29 |
| ^1B2u | 3 | 0.8039757 | 21.87729 | 176452.279 | 2.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4100006 | 11.15668 | 89984.734 | 97.63 |
| ^3B2u | 2 | 0.6602063 | 17.96513 | 144898.526 | 2.04 |
| ^3B2u | 3 | 0.7284595 | 19.82239 | 159878.385 | 4.56 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7171245 | 19.51395 | 157390.632 | 0.00 |
| ^1B1g | 2 | 0.7485374 | 20.36874 | 164284.966 | 0.24 |
| ^1B1g | 3 | 0.7989854 | 21.74150 | 175357.020 | 0.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6473358 | 17.61490 | 142073.774 | 0.27 |
| ^3B1g | 2 | 0.7061011 | 19.21399 | 154971.271 | 1.02 |
| ^3B1g | 3 | 0.7204894 | 19.60551 | 158129.149 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3537234 | 9.62530 | 77633.306 | 96.63 |
| ^1B1u | 2 | 0.5751571 | 15.65082 | 126232.382 | 97.05 |
| ^1B1u | 3 | 0.7931942 | 21.58391 | 174085.998 | 93.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2383717 | 6.48642 | 52316.535 | 99.51 |
| ^3B1u | 2 | 0.2911146 | 7.92163 | 63892.264 | 99.46 |
| ^3B1u | 3 | 0.7171010 | 19.51331 | 157385.468 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3211265 | 8.73830 | 70479.127 | 94.13 |
| ^1B2g | 2 | 0.8052534 | 21.91206 | 176732.695 | 87.71 |
| ^1B2g | 3 | 0.8628877 | 23.48037 | 189381.966 | 45.10 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2703337 | 7.35615 | 59331.391 | 98.77 |
| ^3B2g | 2 | 0.7636447 | 20.77983 | 167600.646 | 98.02 |
| ^3B2g | 3 | 0.8166804 | 22.22301 | 179240.638 | 26.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3211265 | 8.73830 | 70479.127 | 94.13 |
| ^1B3g | 2 | 0.8052534 | 21.91206 | 176732.695 | 87.71 |
| ^1B3g | 3 | 0.8628877 | 23.48037 | 189381.966 | 45.10 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2703337 | 7.35615 | 59331.391 | 98.77 |
| ^3B3g | 2 | 0.7636447 | 20.77983 | 167600.646 | 98.02 |
| ^3B3g | 3 | 0.8166804 | 22.22301 | 179240.638 | 26.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3364532 | 9.15536 | 73842.949 | 97.89 |
| ^1Au | 2 | 0.3537228 | 9.62529 | 77633.171 | 96.63 |
| ^1Au | 3 | 1.0056032 | 27.36385 | 220704.388 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2911139 | 7.92161 | 63892.115 | 99.46 |
| ^3Au | 2 | 0.3255795 | 8.85947 | 71456.437 | 99.07 |
| ^3Au | 3 | 0.8243208 | 22.43091 | 180917.500 | 1.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6147557059
2 ^1Ag -108.4941935882
3 ^1Ag -108.4375174329
1 ^3Ag -108.4179311997
2 ^3Ag -108.3987285698
3 ^3Ag -108.2956458211
1 ^1B3u -108.7669252826
2 ^1B3u -108.5169552560
3 ^1B3u -108.4578452039
1 ^3B3u -108.8518203328
2 ^3B3u -108.6016146818
3 ^3B3u -108.5333614246
1 ^1B2u -108.7669252826
2 ^1B2u -108.5169552560
3 ^1B2u -108.4578452039
1 ^3B2u -108.8518203328
2 ^3B2u -108.6016146818
3 ^3B2u -108.5333614246
1 ^1B1g -108.5446964588
2 ^1B1g -108.5132835649
3 ^1B1g -108.4628355704
1 ^3B1g -108.6144851997
2 ^3B1g -108.5557198800
3 ^3B1g -108.5413315272
1 ^1B1u -108.9080975815
2 ^1B1u -108.6866638944
3 ^1B1u -108.4686267739
1 ^3B1u -109.0234492792
2 ^3B1u -108.9707063749
3 ^3B1u -108.5447199887
1 ^1B2g -108.9406944199
2 ^1B2g -108.4565675353
3 ^1B2g -108.3989332142
1 ^3B2g -108.9914872408
2 ^3B2g -108.4981762111
3 ^3B2g -108.4451405074
1 ^1B3g -108.9406944199
2 ^1B3g -108.4565675353
3 ^1B3g -108.3989332142
1 ^3B3g -108.9914872408
2 ^3B3g -108.4981762111
3 ^3B3g -108.4451405074
1 ^1Au -108.9253677152
2 ^1Au -108.9080981944
3 ^1Au -108.2562177588
1 ^3Au -108.9707070526
2 ^3Au -108.9362414639
3 ^3Au -108.4375001596
Total SCF energy: -108.9338493855
Total RSTAR energy: -109.2618209520
Total CC3 energy: -109.2770710631
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5809390 | 15.80816 | 127501.379 | 0.55 |
| ^1Ag | 2 | 0.6569721 | 17.87712 | 144188.717 | 0.32 |
| ^1Ag | 3 | 0.6570117 | 17.87820 | 144197.391 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7619284 | 20.73313 | 167223.962 | 6.88 |
| ^3Ag | 2 | 0.8569884 | 23.31984 | 188087.205 | 95.55 |
| ^3Ag | 3 | 0.9607474 | 26.14327 | 210859.671 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4815075 | 13.10249 | 105678.691 | 68.65 |
| ^1B3u | 2 | 0.6612561 | 17.99369 | 145128.932 | 21.83 |
| ^1B3u | 3 | 0.7176624 | 19.52859 | 157508.697 | 2.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4080128 | 11.10259 | 89548.467 | 96.54 |
| ^3B3u | 2 | 0.5769154 | 15.69867 | 126618.294 | 1.70 |
| ^3B3u | 3 | 0.6317479 | 17.19073 | 138652.625 | 9.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4815075 | 13.10249 | 105678.691 | 68.65 |
| ^1B2u | 2 | 0.6612561 | 17.99369 | 145128.932 | 21.83 |
| ^1B2u | 3 | 0.7176624 | 19.52859 | 157508.697 | 2.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4080128 | 11.10259 | 89548.467 | 96.54 |
| ^3B2u | 2 | 0.5769154 | 15.69867 | 126618.294 | 1.70 |
| ^3B2u | 3 | 0.6317479 | 17.19073 | 138652.625 | 9.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6569730 | 17.87714 | 144188.900 | 0.16 |
| ^1B1g | 2 | 0.6570115 | 17.87819 | 144197.358 | 0.00 |
| ^1B1g | 3 | 0.7261354 | 19.75915 | 159368.307 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5842943 | 15.89946 | 128237.767 | 0.20 |
| ^3B1g | 2 | 0.6237966 | 16.97437 | 136907.528 | 0.13 |
| ^3B1g | 3 | 0.6418945 | 17.46684 | 140879.557 | 0.58 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3463010 | 9.42333 | 76004.279 | 96.39 |
| ^1B1u | 2 | 0.5386134 | 14.65642 | 118211.976 | 96.87 |
| ^1B1u | 3 | 0.7854328 | 21.37271 | 172382.568 | 91.11 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2383894 | 6.48691 | 52320.432 | 99.48 |
| ^3B1u | 2 | 0.2882487 | 7.84365 | 63263.275 | 99.45 |
| ^3B1u | 3 | 0.7057852 | 19.20539 | 154901.935 | 92.36 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3187274 | 8.67301 | 69952.570 | 92.96 |
| ^1B2g | 2 | 0.7761784 | 21.12089 | 170351.456 | 52.17 |
| ^1B2g | 3 | 0.8111848 | 22.07346 | 178034.473 | 65.01 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2684392 | 7.30460 | 58915.600 | 98.57 |
| ^3B2g | 2 | 0.7332646 | 19.95314 | 160932.970 | 31.64 |
| ^3B2g | 3 | 0.7523475 | 20.47242 | 165121.179 | 94.00 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3187274 | 8.67301 | 69952.570 | 92.96 |
| ^1B3g | 2 | 0.7761784 | 21.12089 | 170351.456 | 52.17 |
| ^1B3g | 3 | 0.8111848 | 22.07346 | 178034.473 | 65.01 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2684392 | 7.30460 | 58915.600 | 98.57 |
| ^3B3g | 2 | 0.7332646 | 19.95314 | 160932.970 | 31.64 |
| ^3B3g | 3 | 0.7523475 | 20.47242 | 165121.179 | 94.00 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3307023 | 8.99887 | 72580.756 | 97.94 |
| ^1Au | 2 | 0.3463011 | 9.42333 | 76004.303 | 96.39 |
| ^1Au | 3 | 0.8997750 | 24.48412 | 197477.788 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2882417 | 7.84345 | 63261.730 | 99.45 |
| ^3Au | 2 | 0.3187899 | 8.67471 | 69966.295 | 98.96 |
| ^3Au | 3 | 0.7417536 | 20.18414 | 162796.102 | 1.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6961320291
2 ^1Ag -108.6200989223
3 ^1Ag -108.6200594027
1 ^3Ag -108.5151426209
2 ^3Ag -108.4200826927
3 ^3Ag -108.3163237013
1 ^1B3u -108.7955635140
2 ^1B3u -108.6158149896
3 ^1B3u -108.5594086280
1 ^3B3u -108.8690582246
2 ^3B3u -108.7001556606
3 ^3B3u -108.6453232126
1 ^1B2u -108.7955635140
2 ^1B2u -108.6158149896
3 ^1B2u -108.5594086280
1 ^3B2u -108.8690582246
2 ^3B2u -108.7001556606
3 ^3B2u -108.6453232126
1 ^1B1g -108.6200980874
2 ^1B1g -108.6200595495
3 ^1B1g -108.5509356189
1 ^3B1g -108.6927768004
2 ^3B1g -108.6532744604
3 ^3B1g -108.6351765648
1 ^1B1u -108.9307700844
2 ^1B1u -108.7384576667
3 ^1B1u -108.4916382846
1 ^3B1u -109.0386816338
2 ^3B1u -108.9888223702
3 ^3B1u -108.5712859095
1 ^1B2g -108.9583436985
2 ^1B2g -108.5008927097
3 ^1B2g -108.4658863088
1 ^3B2g -109.0086318341
2 ^3B2g -108.5438064897
3 ^3B2g -108.5247236061
1 ^1B3g -108.9583436985
2 ^1B3g -108.5008927097
3 ^1B3g -108.4658863088
1 ^3B3g -109.0086318341
2 ^3B3g -108.5438064897
3 ^3B3g -108.5247236061
1 ^1Au -108.9463688008
2 ^1Au -108.9307699756
3 ^1Au -108.3772960495
1 ^3Au -108.9888294110
2 ^3Au -108.9582811641
3 ^3Au -108.5353174381
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1315.624 249.560
Date and time (Linux) : Wed Oct 9 09:12:59 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 56 seconds
Total wall time used in DALTON: 4 minutes 10 seconds
Date and time (Linux) : Wed Oct 9 09:12:59 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink