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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
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: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.842835 0.000000 1.000000 0.000000
IC 3.842835 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131512.03 MHz ( 4.386769 cm-1)
@ Nuclear repulsion energy : 35.000000000000 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: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.872666 -1.439216 -0.347950
Huckel EHT eigenvalues for symmetry : 2
-0.730317
Huckel EHT eigenvalues for symmetry : 3
-0.730317
Huckel EHT eigenvalues for symmetry : 5
-15.739831 -0.777219 -0.100718
Huckel EHT eigenvalues for symmetry : 6
-0.287083
Huckel EHT eigenvalues for symmetry : 7
-0.287083
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare079.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
-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 -107.262865358 4.11D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.973733
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -107.976032280 8.42D-01 -7.13D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.940485
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.006242773 1.57D-01 -3.02D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950665
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.008230839 2.44D-02 -1.99D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950823
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.008288835 2.46D-03 -5.80D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950894
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.008289526 2.81D-04 -6.91D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950897
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.008289533 1.49D-05 -7.71D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950898
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.008289533 5.45D-07 -1.53D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -108.008289533457 5.45D-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 -15.65442868 -1.67820284 -0.64565572 0.72333389 0.88116573
1.68491468 2.92664094 3.83494146
2 B3u -0.83300527 0.72725871 2.38496280
3 B2u -0.83300527 0.72725871 2.38496280
4 B1g 1.68491468
5 B1u -15.59151555 -0.64021143 0.62866736 1.55510092 2.27633598
2.60190994 4.72602132 6.26781790
6 B2g 0.39737260 1.20160069 3.58181334
7 B3g 0.39737260 1.20160069 3.58181334
8 Au 2.60190994
E(LUMO) : 0.39737260 au (symmetry 6)
- E(HOMO) : -0.64021143 au (symmetry 5)
------------------------------------------
gap : 1.03758403 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.008289533457
@ Nuclear repulsion: 35.000000000000
@ Electronic energy: -143.008289533457
@ Final gradient norm: 0.000000544729
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare079.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 0.7023 -0.1037 0.0459 -0.1314 -0.2871 -0.0000 0.5888
2 N :s 0.0023 0.5675 0.2656 -0.4790 -1.2936 -0.0000 1.2318
3 N :s 0.0022 -0.2003 0.2102 0.1524 1.8617 0.0000 -1.3124
4 N :pz -0.0098 -0.4579 0.7061 0.5094 -0.4162 -0.0000 0.0167
5 N :pz 0.0043 0.1935 -0.1360 -1.5955 0.1664 -0.0000 0.9326
6 N :dxx -0.0021 -0.0086 0.0079 -0.0102 -0.1152 -0.2937 0.4184
7 N :dyy -0.0021 -0.0086 0.0079 -0.0102 -0.1152 0.2937 0.4184
8 N :dzz 0.0016 0.0381 -0.0367 0.0135 -0.2345 0.0000 -0.4683
Orbital 8
1 N :s 0.8481
2 N :s 3.9486
3 N :s -1.6146
4 N :pz 0.3570
5 N :pz 0.1235
6 N :dxx -0.3781
7 N :dyy -0.3781
8 N :dzz -1.0369
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6913 0.7468 0.6232
2 N :px -0.1680 -0.9580 -0.4184
3 N :dxz -0.0532 -0.0761 0.6878
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6913 0.7468 0.6232
2 N :py -0.1680 -0.9580 -0.4184
3 N :dyz -0.0532 -0.0761 0.6878
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5874
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7137 -0.0102 -0.0251 -0.5803 -0.1477 -0.0000 -0.1297
2 N :s 0.0187 0.5464 0.2678 -2.1154 -0.9629 -0.0000 1.2234
3 N :s -0.0032 0.0019 12.2898 16.8249 10.7505 0.0000 11.1279
4 N :pz -0.0098 0.3854 0.1357 -0.8351 0.2481 -0.0000 -0.2315
5 N :pz 0.0027 0.0190 -4.8662 -4.3534 -3.5001 -0.0000 -3.2207
6 N :dxx -0.0016 0.0050 -0.0280 -0.0826 -0.2920 -0.4763 -0.8017
7 N :dyy -0.0016 0.0050 -0.0280 -0.0826 -0.2920 0.4763 -0.8017
8 N :dzz 0.0003 -0.0012 0.0272 -0.1237 0.3303 0.0000 -0.5274
Orbital 8
1 N :s 1.8924
2 N :s 6.3332
3 N :s -4.4079
4 N :pz -3.4457
5 N :pz 1.6240
6 N :dxx -0.2112
7 N :dyy -0.2112
8 N :dzz 0.6382
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5042 -1.0175 -1.8200
2 N :px 1.0155 1.9175 0.1080
3 N :dxz -0.0055 -0.3012 1.5287
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5042 -1.0175 -1.8200
2 N :py 1.0155 1.9175 0.1080
3 N :dyz -0.0055 -0.3012 1.5287
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.9526
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -108.2440862019741132
Iter. 1: Coupled cluster CC2 energy : -108.2440806794161148
Iter. 2: Coupled cluster CC2 energy : -108.2448767743787528
Iter. 3: Coupled cluster CC2 energy : -108.2449123475490893
Iter. 4: Coupled cluster CC2 energy : -108.2449075184546103
Iter. 5: Coupled cluster CC2 energy : -108.2449075278969133
CC2 energy converged to within 0.10D-07 is -108.244907527897
Final 2-norm of the CC vector function: 3.26084381D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0082895335
Total MP2 energy: -108.2440862020
Total CC2 energy: -108.2449075279
+--------------------------------------------+
! 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: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9095115871 24.7490692401
2 0.9773971477 26.5963293122
3 1.1036254233 30.0311754161
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.335395940792253
@@ 1 2 -107.267510380182287
@@ 1 3 -107.141282104641249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3110 %
Double Excitation Contribution : 2.6890 %
||T1||/||T2|| : 6.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.261371 |
| 5 5 | 1 2 | 26 | | 0.923592 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.040812 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.035667 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.044383 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.055758 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.035571 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.055758 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.035571 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.039306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197293
Printed all double excitations greater than 0.032797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3501 %
Double Excitation Contribution : 3.6499 %
||T1||/||T2|| : 5.1379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.921144 |
| 5 5 | 1 2 | 26 | | -0.287184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.043247 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.048642 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.048642 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.070714 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.040403 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.070714 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.040403 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.043111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196316
Printed all double excitations greater than 0.038210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7202 %
Double Excitation Contribution : 3.2798 %
||T1||/||T2|| : 5.4305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.946076 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.039882 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.039882 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.062077 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.039544 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.062077 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.039544 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.042134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036220
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8103688949 22.0512593496
2 0.9597105423 26.1150522967
3 1.0143767830 27.6025963763
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.434538633046287
@@ 1 2 -107.285196985603818
@@ 1 3 -107.230530744880127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5659 %
Double Excitation Contribution (+/-): 0.1236 % / 0.3105 %
||T1||/||T2|| : 15.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.481003 |
| 1 1 | 2 3 | 12 | | -0.212796 |
| 5 5 | 1 2 | 26 | | 0.840502 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.017109 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.017109 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.013881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.013177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7272 %
Double Excitation Contribution (+/-): 0.3965 % / 0.8763 %
||T1||/||T2|| : 8.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.866472 |
| 1 1 | 2 3 | 12 | | 0.213332 |
| 5 5 | 1 2 | 26 | | -0.419817 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.024404 |
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.025201 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.025201 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026348 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026348 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034095 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8932 %
Double Excitation Contribution (+/-): 0.3922 % / 0.7146 %
||T1||/||T2|| : 9.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.837169 |
| 2 2 | 1 1 | 16 | | -0.301377 |
| 3 3 | 1 1 | 18 | | -0.301377 |
| 5 5 | 1 2 | 26 | | 0.295994 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 2 1 | 16 8 | (+) 624 | -0.021485 |
| 7 1 5 3 | 1 2 2 1 | 16 9 | (+) 796 | -0.021485 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021198 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021198 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.028356 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.028356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021041
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6567009763 17.8697425780
2 0.9341616268 25.4198309399
3 1.1748625828 31.9696371349
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.588206551565492
@@ 2 2 -107.310745901140109
@@ 2 3 -107.070044945080781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9588 %
Double Excitation Contribution : 3.0412 %
||T1||/||T2|| : 5.6464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.975659 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.084694 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040973 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.065417 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039535 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.045594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2978 %
Double Excitation Contribution : 2.7022 %
||T1||/||T2|| : 6.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.980975 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.052964 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042836 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.058781 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.036729 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.059625 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.036898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6198 %
Double Excitation Contribution : 2.3802 %
||T1||/||T2|| : 6.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.982744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.057540 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046119 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.054541 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.049650 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.032697 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.030954 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.031721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030856
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5497103901 14.9583806288
2 0.9055128789 24.6402588537
3 1.1520774451 31.3496219995
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.695197137812258
@@ 2 2 -107.339394649037885
@@ 2 3 -107.092830082750382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3256 %
Double Excitation Contribution (+/-): 0.1729 % / 0.5015 %
||T1||/||T2|| : 12.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.982530 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020426 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017695 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.020581 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.029673 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018615 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2134 %
Double Excitation Contribution (+/-): 0.2219 % / 0.5648 %
||T1||/||T2|| : 11.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.987057 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.021449 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.019203 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.020601 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.028917 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.029094 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.017888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3684 %
Double Excitation Contribution (+/-): 0.1465 % / 0.4851 %
||T1||/||T2|| : 12.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.983094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.023446 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.018275 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.022826 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.019020 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.024338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015894
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6567009763 17.8697425780
2 0.9341616268 25.4198309399
3 1.1748625828 31.9696371349
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.588206551565492
@@ 3 2 -107.310745901140109
@@ 3 3 -107.070044945080781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9588 %
Double Excitation Contribution : 3.0412 %
||T1||/||T2|| : 5.6464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.975659 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.065417 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039535 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.084694 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040973 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.045594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2978 %
Double Excitation Contribution : 2.7022 %
||T1||/||T2|| : 6.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.980975 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.052964 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042836 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.059625 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.036898 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.058781 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.036729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6198 %
Double Excitation Contribution : 2.3802 %
||T1||/||T2|| : 6.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.982744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.057540 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.054541 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.049650 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046119 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.030954 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.032697 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.031721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030856
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5497103901 14.9583806288
2 0.9055128789 24.6402588537
3 1.1520774451 31.3496219995
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.695197137812258
@@ 3 2 -107.339394649037885
@@ 3 3 -107.092830082750382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3256 %
Double Excitation Contribution (+/-): 0.1729 % / 0.5015 %
||T1||/||T2|| : 12.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.982530 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029673 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018615 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020426 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017695 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020663 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.020581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2134 %
Double Excitation Contribution (+/-): 0.2219 % / 0.5648 %
||T1||/||T2|| : 11.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.987057 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.021449 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.019203 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.020601 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.029094 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.017888 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.028917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3684 %
Double Excitation Contribution (+/-): 0.1465 % / 0.4851 %
||T1||/||T2|| : 12.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.983094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.023446 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.019020 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.024338 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.022826 |
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.018275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015894
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.295
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1252968012 30.6208836069
2 1.1295707890 30.7371847322
3 1.7874031498 48.6377138463
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.119610726727387
@@ 4 2 -107.115336738884608
@@ 4 3 -106.457504378132256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1180 %
Double Excitation Contribution : 1.8820 %
||T1||/||T2|| : 7.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700413 |
| 3 2 | 1 1 | 4 | | 0.700413 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.032601 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.029533 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.029533 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.032601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2211 %
Double Excitation Contribution : 1.7789 %
||T1||/||T2|| : 7.4307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700789 |
| 3 2 | 1 1 | 4 | | -0.700789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.027930 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.027930 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.027930 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.027930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198213
Printed all double excitations greater than 0.026675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6380 %
Double Excitation Contribution : 4.3620 %
||T1||/||T2|| : 4.6825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.975760 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.140410 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.055831 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.055831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041771
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
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 1.1020678643 29.9887920799
2 1.1308107348 30.7709253733
3 1.7717411248 48.2115284689
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.142839663634362
@@ 4 2 -107.114096793099620
@@ 4 3 -106.473166403047003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4965 %
Double Excitation Contribution (+/-): 0.1131 % / 0.3904 %
||T1||/||T2|| : 14.0575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.705260 |
| 3 2 | 1 1 | 4 | | 0.705260 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004103 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.003300 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.003961 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004103 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.003300 |
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003557 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003119 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003557 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.003961 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003119 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004206 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007419 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005430 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009315 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005025 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003639 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.005799 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.008949 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.004711 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009542 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.003524 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005430 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009315 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003639 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004206 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005025 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007419 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004339 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006277 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004339 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008659 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006277 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.005034 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.007944 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.010218 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005799 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.008949 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009542 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.004711 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003524 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.005034 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.007944 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.010218 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003348 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.003986 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004132 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005234 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.003887 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.013031 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003201 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.011502 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.006909 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.010322 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004442 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005757 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.008125 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.009195 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003470 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003683 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003041 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.007982 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005581 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004132 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005234 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003887 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.008125 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.009195 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003041 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007982 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005581 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003348 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003986 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.011502 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.013031 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003201 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.006909 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.010322 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004442 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005757 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003470 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003683 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.003530 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003150 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008515 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003487 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.003530 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003326 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.002843 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.002910 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.003150 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008515 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.003487 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.002843 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.002910 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003326 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003875 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003875 |
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | 0.002929 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.007574 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005183 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.003908 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.002899 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007088 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.009558 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006394 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.002971 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003155 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.003811 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.002899 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.003811 |
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | 0.002929 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007088 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.009558 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006394 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.007574 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005183 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.003908 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | -0.002971 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.003155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.002838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4388 %
Double Excitation Contribution (+/-): 0.1152 % / 0.4460 %
||T1||/||T2|| : 13.3115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.705119 |
| 3 2 | 1 1 | 4 | | 0.705119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.015609 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2879 %
Double Excitation Contribution (+/-): 0.1895 % / 0.5226 %
||T1||/||T2|| : 11.8079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.992641 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | -0.019157 |
| 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | -0.019157 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.027386 |
| 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.017324 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.019896 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.027386 |
| 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.017324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016877
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7847764819 21.3548543678
2 0.8679662484 23.6185630655
3 0.9296225171 25.2963154835
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.460131046002729
@@ 5 2 -107.376941279534918
@@ 5 3 -107.315285010781224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1398 %
Double Excitation Contribution : 1.8602 %
||T1||/||T2|| : 7.2634
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 | 19 | | 0.692846 |
| 7 3 | 1 1 | 22 | | -0.692846 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.028101 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.028101 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.036079 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.036079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1829 %
Double Excitation Contribution : 2.8171 %
||T1||/||T2|| : 5.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.217775 |
| 5 1 | 1 3 | 13 | | 0.874875 |
| 6 2 | 1 1 | 19 | | -0.266324 |
| 7 3 | 1 1 | 22 | | -0.266324 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.049667 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.034654 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.061177 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.040458 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | 615 | -0.035784 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.038413 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.040458 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | 708 | -0.035784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4325 %
Double Excitation Contribution : 2.5675 %
||T1||/||T2|| : 6.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.320282 |
| 1 5 | 2 2 | 31 | | 0.322332 |
| 5 1 | 1 3 | 13 | | 0.302744 |
| 6 2 | 1 1 | 19 | | 0.577380 |
| 7 3 | 1 1 | 22 | | 0.577380 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.033273 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.034258 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.036366 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.033273 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.034258 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.036366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032047
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6974852074 18.9795379591
2 0.7395042119 20.1229332362
3 0.8087767523 22.0079349462
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.547422320503557
@@ 5 2 -107.505403315950289
@@ 5 3 -107.436130775625017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5924 %
Double Excitation Contribution (+/-): 0.1275 % / 0.2801 %
||T1||/||T2|| : 15.6309
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 | 19 | | 0.680212 |
| 7 3 | 1 1 | 22 | | 0.680212 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003751 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003751 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.002693 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.002693 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004494 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | 0.002602 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004556 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003340 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006111 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008844 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003043 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002995 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003373 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012316 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010165 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004762 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003546 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003878 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007243 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003815 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003458 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004596 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003873 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005955 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003106 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003661 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.003028 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003429 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004494 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | 0.002602 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004556 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003340 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006111 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008844 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003043 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003458 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004596 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.003873 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005955 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006923 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.003028 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.002919 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002995 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003373 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007899 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010165 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004383 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003429 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003106 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003661 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007238 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012316 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004762 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003546 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003878 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007243 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003815 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.002791 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.002791 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.002820 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004418 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.002820 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004418 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009280 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009280 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005249 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003977 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.002905 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003161 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002946 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004589 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003847 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003597 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003730 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005375 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005375 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.002689 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003189 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002908 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003507 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003899 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004731 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007670 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.003805 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004093 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007300 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.002566 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007300 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.002566 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003472 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007152 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003755 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009280 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009280 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005249 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003977 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.002905 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003161 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002946 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005375 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004589 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003847 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003597 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003730 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005375 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.002689 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003189 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003507 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007670 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.003805 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004093 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003899 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004731 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007300 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.002566 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002908 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007152 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007300 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.002566 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003472 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003755 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004556 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004556 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007899 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006923 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004383 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007238 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.002919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199592
Printed all double excitations greater than 0.002554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5617 %
Double Excitation Contribution (+/-): 0.1159 % / 0.3224 %
||T1||/||T2|| : 15.0720
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 | 19 | | 0.691519 |
| 7 3 | 1 1 | 22 | | -0.691519 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.002802 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.002802 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004728 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.002930 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004823 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003369 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006831 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009576 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003172 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.003056 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003023 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003572 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012783 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010054 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.008817 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.007751 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003080 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004301 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005832 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004469 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003964 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004472 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004142 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005869 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003615 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003756 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008172 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005002 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003335 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004728 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.002930 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004823 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003369 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006831 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009576 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | 0.003172 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | -0.003056 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003964 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004472 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004142 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.005869 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003861 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008172 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003335 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003023 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003572 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009394 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010054 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003864 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005002 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003615 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003756 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003405 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.008817 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012783 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.007751 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003080 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004301 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005832 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004469 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004320 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004320 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009424 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006506 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005459 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004097 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003080 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003376 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002994 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004727 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003955 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003803 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003758 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005420 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003199 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002877 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003451 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003205 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004454 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004046 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005048 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007239 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.005429 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003678 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002918 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003744 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003326 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007034 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003443 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003497 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003671 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006506 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009424 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005459 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004097 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003080 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003376 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.002994 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004727 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003955 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003803 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.003758 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005420 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003205 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003199 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003451 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004454 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003497 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007239 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.005429 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003744 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004046 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.005048 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003678 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002918 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002877 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003326 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.007034 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003443 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003671 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004457 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.005127 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002651 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003034 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003118 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004283 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004457 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.005127 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002651 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003034 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009394 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003861 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003864 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003405 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003118 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199561
Printed all double excitations greater than 0.002648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4623 %
Double Excitation Contribution (+/-): 0.1491 % / 0.3887 %
||T1||/||T2|| : 13.6001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.435814 |
| 5 1 | 1 3 | 13 | | 0.858705 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.015110 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.020047 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.020047 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016635 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014666
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6034650436 16.4211191580
2 0.9387602430 25.5449656541
3 1.1086723101 30.1685081919
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.641442484322894
@@ 6 2 -107.306147284867265
@@ 6 3 -107.136235217840351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1093 %
Double Excitation Contribution : 2.8907 %
||T1||/||T2|| : 5.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.974411 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.034320 |
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.039725 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.080710 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061339 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.037920 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.043653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3250 %
Double Excitation Contribution : 2.6750 %
||T1||/||T2|| : 6.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.983356 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.036564 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.060312 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.060631 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037129 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056629 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.034979 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.037376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0173 %
Double Excitation Contribution : 2.9827 %
||T1||/||T2|| : 5.7032
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 | 10 | | 0.981806 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059815 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.056185 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.050529 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.068733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034541
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5385287225 14.6541119761
2 0.9236616159 25.1341111113
3 1.0936368383 29.7593721925
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.706378805393214
@@ 6 2 -107.321245911957789
@@ 6 3 -107.151270689620816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2994 %
Double Excitation Contribution (+/-): 0.1939 % / 0.5066 %
||T1||/||T2|| : 11.9056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.981138 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017531 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.019457 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.029369 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.018428 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020527 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.019463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2502 %
Double Excitation Contribution (+/-): 0.2031 % / 0.5467 %
||T1||/||T2|| : 11.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.986897 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.017820 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.021946 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.029159 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.020270 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.029407 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.018044 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.018558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0912 %
Double Excitation Contribution (+/-): 0.2475 % / 0.6613 %
||T1||/||T2|| : 10.4422
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 | 10 | | 0.986368 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | 0.020225 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.029710 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029428 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.025060 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.024796 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.023995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019066
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6034650436 16.4211191580
2 0.9387602430 25.5449656541
3 1.1086723101 30.1685081919
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.641442484322880
@@ 7 2 -107.306147284867265
@@ 7 3 -107.136235217840337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1093 %
Double Excitation Contribution : 2.8907 %
||T1||/||T2|| : 5.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.974411 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.034320 |
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.037920 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.080710 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061339 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.039725 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.043653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3250 %
Double Excitation Contribution : 2.6750 %
||T1||/||T2|| : 6.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.983356 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037129 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.060312 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.060631 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.036564 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056629 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.034979 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.037376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.032711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0173 %
Double Excitation Contribution : 2.9827 %
||T1||/||T2|| : 5.7032
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 | 11 | | 0.981806 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059815 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.050529 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.056185 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.068733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034541
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5385287225 14.6541119761
2 0.9236616159 25.1341111113
3 1.0936368383 29.7593721925
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.706378805393214
@@ 7 2 -107.321245911957789
@@ 7 3 -107.151270689620816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2994 %
Double Excitation Contribution (+/-): 0.1939 % / 0.5066 %
||T1||/||T2|| : 11.9056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.981138 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.018428 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.019457 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.019463 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.029369 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017531 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2502 %
Double Excitation Contribution (+/-): 0.2031 % / 0.5467 %
||T1||/||T2|| : 11.5051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.986897 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.018044 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.021946 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.029159 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.020270 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.029407 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.017820 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.018558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0912 %
Double Excitation Contribution (+/-): 0.2475 % / 0.6613 %
||T1||/||T2|| : 10.4422
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 | 11 | | 0.986368 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | 0.020225 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.029710 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.023995 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.025060 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029428 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.024796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019066
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7757810506 21.1100762308
2 0.7847766255 21.3548582762
3 1.5255347967 41.5119134779
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.469126477293941
@@ 8 2 -107.460130902371716
@@ 8 3 -106.719372731226329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4773 %
Double Excitation Contribution : 1.5227 %
||T1||/||T2|| : 8.0420
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 | 7 | | 0.691887 |
| 7 2 | 1 1 | 4 | | -0.691887 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.026399 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.026398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1398 %
Double Excitation Contribution : 1.8602 %
||T1||/||T2|| : 7.2634
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 | 7 | | 0.692849 |
| 7 2 | 1 1 | 4 | | 0.692843 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036082 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6214 %
Double Excitation Contribution : 3.3786 %
||T1||/||T2|| : 5.3477
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 | 8 | | 0.686262 |
| 7 2 | 2 1 | 5 | | -0.686147 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.038643 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.039126 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.040442 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.038654 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.040453 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.039127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036762
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7395049213 20.1229525390
2 0.7740950098 21.0641967263
3 1.4974192810 40.7468513778
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.505402606585349
@@ 8 2 -107.470812518112240
@@ 8 3 -106.747488246930956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5617 %
Double Excitation Contribution (+/-): 0.1159 % / 0.3224 %
||T1||/||T2|| : 15.0724
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 | 7 | | 0.691528 |
| 7 2 | 1 1 | 4 | | 0.691511 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.002802 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.002803 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004824 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004619 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005762 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003978 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.002811 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004779 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003979 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004823 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009393 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003405 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005762 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004620 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003862 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.002811 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003864 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004778 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004319 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004320 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009425 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006507 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005458 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004097 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003080 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003376 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002995 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005420 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004728 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003954 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.003804 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003758 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003199 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002877 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003450 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004454 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003497 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003205 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004046 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005049 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003118 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007237 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.005428 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003679 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002918 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003744 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007035 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003444 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003326 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003671 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006506 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009424 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005460 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004097 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003080 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003375 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002995 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004727 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003954 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.003804 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003758 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005420 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003205 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003199 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003326 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007238 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.005431 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003745 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007035 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003679 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002917 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002877 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003450 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004454 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004046 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005049 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003497 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003118 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003443 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003671 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.002931 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004457 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005127 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003369 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010332 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003045 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004284 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003964 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004473 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006829 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009573 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003172 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003056 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004142 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.005869 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002651 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003034 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003023 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003572 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.007748 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004967 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005833 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004469 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004729 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.012502 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004208 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003081 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004302 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006824 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002651 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003034 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003023 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003572 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004729 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.002931 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009392 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010331 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003405 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003046 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.012502 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004457 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.005128 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003368 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004209 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006830 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009573 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003172 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003056 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.007748 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003863 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006823 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003864 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005832 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004470 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003081 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004302 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004284 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004967 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003964 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004473 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004142 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.005869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199561
Printed all double excitations greater than 0.002648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4142 %
Double Excitation Contribution (+/-): 0.1433 % / 0.4425 %
||T1||/||T2|| : 13.0269
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 | 7 | | -0.694962 |
| 7 2 | 1 1 | 4 | | 0.694965 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.017823 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.017824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0261 %
Double Excitation Contribution (+/-): 0.1956 % / 0.7782 %
||T1||/||T2|| : 10.0838
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 | 8 | | 0.689481 |
| 7 2 | 2 1 | 5 | | 0.689472 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.012230 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | 0.004165 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015740 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | 0.004949 |
| 5 2 1 3 | 3 1 1 1 | 3 6 | (+) 173 | -0.005007 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.008718 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.010273 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015740 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | 0.004689 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | 0.004949 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.012231 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | 0.004164 |
| 1 2 5 3 | 1 1 2 1 | 30 6 | (+) 200 | -0.005007 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.014145 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.010273 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.008718 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005663 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005663 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | (-) 388 | -0.006999 |
| 6 3 1 1 | 2 1 3 3 | 8 5 | (+) 394 | 0.006023 |
| 6 3 1 1 | 2 1 3 3 | 8 5 | (-) 394 | -0.009081 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (+) 377 | -0.006023 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004054 |
| 5 3 2 1 | 6 2 1 2 | 15 4 | (-) 381 | -0.004668 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.008794 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | -0.007624 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.008667 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.009894 |
| 6 1 1 3 | 1 2 3 1 | 7 9 | (+) 473 | -0.004809 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.005585 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | 0.004229 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004211 |
| 5 1 2 3 | 6 4 1 1 | 15 11 | (-) 521 | -0.004477 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.007032 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007652 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.009613 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.005742 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.005460 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | 0.004007 |
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.006909 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | (-) 747 | 0.006999 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.008794 |
| 7 2 1 1 | 2 1 3 3 | 8 5 | (-) 754 | -0.009082 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004054 |
| 5 2 3 1 | 5 2 1 2 | 15 4 | (-) 741 | -0.004668 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | -0.007624 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.008667 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.009894 |
| 7 1 1 2 | 2 4 2 1 | 5 10 | (+) 851 | -0.004809 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (+) 855 | -0.004585 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004210 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.005585 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.005195 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007649 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.009618 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.007031 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | 0.004007 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.005741 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.005460 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | -0.004229 |
| 5 4 3 3 | 3 1 1 1 | 13 12 | (-) 899 | -0.004477 |
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.006909 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004733 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.019649 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.005277 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.007116 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.011159 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.016441 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.006741 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.014322 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.019487 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.009867 |
| 6 1 3 1 | 3 3 1 3 | 9 13 | (-) 1167 | 0.004192 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006020 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004818 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.017145 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.009212 |
| 4 1 5 1 | 1 2 2 3 | 11 12 | (+) 1158 | 0.004123 |
| 4 1 5 1 | 1 2 2 3 | 11 12 | (-) 1158 | 0.004860 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006748 |
| 6 2 3 2 | 2 1 1 1 | 8 16 | (-) 1199 | 0.003977 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004817 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004733 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.019652 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | -0.004689 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.017149 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.011160 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.016443 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.006742 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.014324 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.019484 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.014144 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006747 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006018 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.009211 |
| 7 5 2 5 | 2 2 1 1 | 5 21 | (+) 1251 | -0.004123 |
| 7 5 2 5 | 2 2 1 1 | 5 21 | (-) 1251 | -0.004860 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.009866 |
| 7 5 2 5 | 2 3 1 1 | 5 22 | (-) 1262 | 0.004192 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.005276 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.007115 |
| 4 5 5 5 | 1 5 2 1 | 11 24 | (-) 1290 | 0.003977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.003947
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -108.2449075278969133
Iter. 1: Coupled cluster CCSD energy : -108.2546967395455511
Iter. 2: Coupled cluster CCSD energy : -108.2585071150195404
Iter. 3: Coupled cluster CCSD energy : -108.2584616436628693
Iter. 4: Coupled cluster CCSD energy : -108.2585020850245172
Iter. 5: Coupled cluster CCSD energy : -108.2585040176776658
Iter. 6: Coupled cluster CCSD energy : -108.2585042268549813
Iter. 7: Coupled cluster CCSD energy : -108.2585043938800453
Iter. 8: Coupled cluster CCSD energy : -108.2585043811398577
Iter. 9: Coupled cluster CCSD energy : -108.2585043786415611
CCSD energy converged to within 0.10D-07 is -108.258504378642
Final 2-norm of the CC vector function: 1.02038776D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0082895335
Total RSTAR energy: -108.2449075279
Total CCSD energy: -108.2585043786
+--------------------------------------------+
! 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: 1995
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 0.9032914528 24.5798107767
2 0.9745423744 26.5186469784
3 1.0944456314 29.7813805728
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.355212925807081
@@ 1 2 -107.283962004252558
@@ 1 3 -107.164058747246884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7665 %
Double Excitation Contribution : 4.2335 %
||T1||/||T2|| : 4.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.298528 |
| 5 5 | 1 2 | 26 | | 0.901334 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.056930 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.048875 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.054952 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.059301 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.059301 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0735 %
Double Excitation Contribution : 4.9265 %
||T1||/||T2|| : 4.3930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.902516 |
| 5 5 | 1 2 | 26 | | -0.325540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056451 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.050975 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.050975 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.079043 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.079043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9416 %
Double Excitation Contribution : 5.0584 %
||T1||/||T2|| : 4.3324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.932900 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.058915 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.058915 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.071857 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.071857 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.047080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.194876
Printed all double excitations greater than 0.044982
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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 0.8079238932 21.9847274700
2 0.9576454021 26.0588569728
3 1.0117701411 27.5316660416
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.450580485453358
@@ 1 2 -107.300858976565380
@@ 1 3 -107.246734237542640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3435 %
Double Excitation Contribution (+/-): 0.1280 % / 0.5284 %
||T1||/||T2|| : 12.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.488750 |
| 1 1 | 2 3 | 12 | | -0.213974 |
| 5 5 | 1 2 | 26 | | 0.834653 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016481 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019554 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019554 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.017215 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.017215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5363 %
Double Excitation Contribution (+/-): 0.3198 % / 1.1438 %
||T1||/||T2|| : 8.2050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.851792 |
| 1 1 | 2 3 | 12 | | 0.274722 |
| 5 5 | 1 2 | 26 | | -0.408158 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.033714 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026448 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026448 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.037541 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.037541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5552 %
Double Excitation Contribution (+/-): 0.4058 % / 1.0391 %
||T1||/||T2|| : 8.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.818765 |
| 2 2 | 1 1 | 16 | | -0.301356 |
| 3 3 | 1 1 | 18 | | -0.301356 |
| 5 5 | 1 2 | 26 | | 0.319115 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.033112 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.033112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024040
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.6497694863 17.6811271401
2 0.9266247884 25.2147431354
3 1.1655823254 31.7171084848
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.608734892325529
@@ 2 2 -107.331879590250594
@@ 2 3 -107.092922053242219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0015 %
Double Excitation Contribution : 4.9985 %
||T1||/||T2|| : 4.3596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.965740 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.122053 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050175 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079485 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.049877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7982 %
Double Excitation Contribution : 4.2018 %
||T1||/||T2|| : 4.7748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.974083 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.070660 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.044049 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042109 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.067793 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.070901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.040997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0325 %
Double Excitation Contribution : 3.9675 %
||T1||/||T2|| : 4.9198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.975447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.061512 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046831 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.069665 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.063389 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.053141 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.052448 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.047587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.5471786250 14.8894877965
2 0.8987901235 24.4573233747
3 1.1439885272 31.1295113463
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.711325753637126
@@ 2 2 -107.359714255140219
@@ 2 3 -107.114515851409408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0744 %
Double Excitation Contribution (+/-): 0.1599 % / 0.7657 %
||T1||/||T2|| : 10.3460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980909 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.022031 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019665 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.021716 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039378 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022091 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8720 %
Double Excitation Contribution (+/-): 0.2158 % / 0.9122 %
||T1||/||T2|| : 9.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.985553 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023952 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035305 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0166 %
Double Excitation Contribution (+/-): 0.1526 % / 0.8308 %
||T1||/||T2|| : 10.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024748 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.024200 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.024173 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.033664 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.027985 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.024652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019834
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.6497694863 17.6811271401
2 0.9266247884 25.2147431354
3 1.1655823254 31.7171084848
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.608734892325529
@@ 3 2 -107.331879590250580
@@ 3 3 -107.092922053242233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0015 %
Double Excitation Contribution : 4.9985 %
||T1||/||T2|| : 4.3596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.965740 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079485 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.122053 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050175 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.049877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7982 %
Double Excitation Contribution : 4.2018 %
||T1||/||T2|| : 4.7748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.974083 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.070660 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.044049 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042109 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.070901 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.067793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.040997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0325 %
Double Excitation Contribution : 3.9675 %
||T1||/||T2|| : 4.9198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.975447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.061512 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.069665 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.063389 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046831 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.053141 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.052448 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.047587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039837
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.5471786250 14.8894877965
2 0.8987901235 24.4573233747
3 1.1439885272 31.1295113463
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.711325753637126
@@ 3 2 -107.359714255140204
@@ 3 3 -107.114515851409422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0744 %
Double Excitation Contribution (+/-): 0.1599 % / 0.7657 %
||T1||/||T2|| : 10.3460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980909 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039378 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022091 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.022031 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019665 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025071 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.021716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8720 %
Double Excitation Contribution (+/-): 0.2158 % / 0.9122 %
||T1||/||T2|| : 9.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.985553 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023952 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035001 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0166 %
Double Excitation Contribution (+/-): 0.1526 % / 0.8308 %
||T1||/||T2|| : 10.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024748 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.024173 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.033664 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.024200 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.027985 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.024652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019834
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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 1.1140160480 30.3139186982
2 1.1172845686 30.4028596685
3 1.1766654046 32.0186944104
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.144488330642972
@@ 4 2 -107.141219810026129
@@ 4 3 -107.081838974069825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6505 %
Double Excitation Contribution : 3.3495 %
||T1||/||T2|| : 5.3717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.695153 |
| 3 2 | 1 1 | 4 | | 0.695153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.038948 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.036931 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.036931 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.038948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196622
Printed all double excitations greater than 0.036603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5869 %
Double Excitation Contribution : 3.4131 %
||T1||/||T2|| : 5.3197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694934 |
| 3 2 | 1 1 | 4 | | -0.694934 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.037240 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.037240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196557
Printed all double excitations greater than 0.036949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5408 %
Double Excitation Contribution : 99.4592 %
||T1||/||T2|| : 0.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.061059 |
| 8 5 | 1 2 | 9 | | 0.040366 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.645125 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.714730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.014708
Printed all double excitations greater than 0.199458
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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 1.0916648650 29.7057120704
2 1.1184334948 30.4341235392
3 1.1487063863 31.2578908214
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.166839513629625
@@ 4 2 -107.140070883880000
@@ 4 3 -107.109797992364761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1117 %
Double Excitation Contribution (+/-): 0.1354 % / 0.7529 %
||T1||/||T2|| : 10.5628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703898 |
| 3 2 | 1 1 | 4 | | 0.703898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004224 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004579 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004224 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005254 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004579 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005254 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.005791 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008024 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005457 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010585 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006264 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004804 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006233 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011301 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006954 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016686 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006641 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005457 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010585 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004804 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.005791 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006264 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008024 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004058 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006989 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004058 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008270 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006989 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.007070 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.009900 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016025 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006233 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011301 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016686 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006954 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006641 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.007070 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.009900 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016025 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005234 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.003870 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006710 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.003845 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.015285 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004570 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.013920 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008623 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.015018 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004505 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007009 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009670 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.011960 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004724 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005256 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003898 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011325 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004261 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005248 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.003870 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006710 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003845 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009670 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.011960 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003898 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011325 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004261 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005248 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005234 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.013920 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.015285 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004570 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008623 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.015018 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004505 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007009 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004724 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005256 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006486 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006361 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005454 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004044 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017304 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007495 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006486 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006361 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004484 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004281 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004232 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005454 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004044 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017304 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007495 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004281 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004232 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004484 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006520 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006520 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006687 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008559 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005808 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004414 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007436 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004952 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007345 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.012809 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008618 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007439 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007436 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004952 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.007439 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.006687 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007345 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.012809 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008618 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008559 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005808 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.003770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9918 %
Double Excitation Contribution (+/-): 0.1448 % / 0.8634 %
||T1||/||T2|| : 9.9089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.703533 |
| 3 2 | 1 1 | 4 | | 0.703533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009660 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004369 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005394 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004688 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004369 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006872 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005394 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005417 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004688 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005417 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006130 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008342 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008342 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006655 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007262 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012606 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007145 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018029 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006752 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008342 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.006130 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.006655 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008342 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004840 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005503 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004708 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005503 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005969 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004708 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004708 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004708 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | 0.004021 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007237 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.011513 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.017218 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007262 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.012606 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.018029 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.007145 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.006752 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.007237 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011513 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017218 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006731 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005698 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017783 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004604 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015353 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008252 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.015006 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004336 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.006908 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006731 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009350 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.011805 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004811 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005353 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004296 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011257 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004296 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004296 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005391 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006731 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.009350 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.011805 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011257 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004296 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005391 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.005698 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015353 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017783 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004604 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.008252 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.015006 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004336 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.006908 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004811 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005353 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005353 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005353 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.008333 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006674 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006657 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005142 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.017226 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.007342 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.006674 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006657 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004392 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004323 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005142 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017226 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007342 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004392 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004323 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006781 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006781 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005316 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008175 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006026 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007073 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004533 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.008610 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.007036 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.014528 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.011066 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004232 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.004239 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007665 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.007036 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.007073 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004533 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007665 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.005316 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008610 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.014528 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.011066 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.008175 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006026 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004232 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.004239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.004016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1027 %
Double Excitation Contribution (+/-): 0.7859 % / 99.1114 %
||T1||/||T2|| : 0.0321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.022628 |
| 3 2 | 1 1 | 4 | | 0.022628 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.639500 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.715637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.006410
Printed all double excitations greater than 0.199897
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
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 0.7782928604 21.1784260527
2 0.8636336085 23.5006659379
3 0.9250525869 25.1719613559
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.480211518222504
@@ 5 2 -107.394870770128890
@@ 5 3 -107.333451791766109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7676 %
Double Excitation Contribution : 3.2324 %
||T1||/||T2|| : 5.4714
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 | 19 | | 0.687842 |
| 7 3 | 1 1 | 22 | | -0.687842 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.067865 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.067865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8241 %
Double Excitation Contribution : 4.1759 %
||T1||/||T2|| : 4.7903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.236763 |
| 5 1 | 1 3 | 13 | | 0.864235 |
| 6 2 | 1 1 | 19 | | -0.261361 |
| 7 3 | 1 1 | 22 | | -0.261361 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.066791 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047702 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.076616 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.041877 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.046493 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.041877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195780
Printed all double excitations greater than 0.040870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0991 %
Double Excitation Contribution : 3.9009 %
||T1||/||T2|| : 4.9634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.347906 |
| 1 5 | 2 2 | 31 | | 0.328531 |
| 5 1 | 1 3 | 13 | | 0.282167 |
| 6 2 | 1 1 | 19 | | 0.567191 |
| 7 3 | 1 1 | 22 | | 0.567191 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.041949 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.039719 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.041949 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.039719 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.048482 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.048482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039501
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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 0.6929293840 18.8555676981
2 0.7365580570 20.0427642827
3 0.8054464946 21.9173140260
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.565574994653844
@@ 5 2 -107.521946321614124
@@ 5 3 -107.453057884009283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4781 %
Double Excitation Contribution (+/-): 0.1311 % / 0.3908 %
||T1||/||T2|| : 13.8063
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 | 19 | | 0.679974 |
| 7 3 | 1 1 | 22 | | 0.679974 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004856 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004856 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004136 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004696 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003100 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006163 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009908 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003303 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003841 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012811 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009981 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006011 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003162 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004997 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008117 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004832 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003244 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004753 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004616 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007551 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003568 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003086 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004136 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004696 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003100 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006163 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009908 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003244 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004753 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004616 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007551 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006390 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003075 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003303 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003841 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007998 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009981 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004664 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003086 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003568 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007958 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012811 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006011 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003162 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004997 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008117 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004832 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004108 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004108 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003707 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004991 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003707 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004991 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011018 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011018 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003614 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003614 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006272 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005567 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003071 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003028 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004015 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003268 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004661 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004266 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004066 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004224 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007466 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007466 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003164 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004118 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003069 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003154 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003613 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004134 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006198 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007099 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.006796 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004358 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004460 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009240 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003359 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009240 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003359 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003472 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007251 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005279 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011018 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011018 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003614 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006272 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005567 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003071 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003028 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004015 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007466 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003268 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004661 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004266 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004066 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004224 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003614 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007466 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003164 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004118 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003069 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003154 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003613 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007099 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.006796 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004460 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004134 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006198 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009240 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003359 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004358 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007251 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009240 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003359 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003472 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005279 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004696 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004696 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007998 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006390 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004664 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007958 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.002890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4373 %
Double Excitation Contribution (+/-): 0.1094 % / 0.4534 %
||T1||/||T2|| : 13.2928
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 | 19 | | 0.690935 |
| 7 3 | 1 1 | 22 | | -0.690935 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003290 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003290 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003157 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003157 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004363 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003411 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004808 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003159 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006657 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011292 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003217 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004091 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013170 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009863 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010246 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.009497 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005587 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006407 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005409 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003819 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004169 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004583 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007390 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003033 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003525 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008578 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005663 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003748 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004363 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003411 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004808 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003159 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006657 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.011292 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003819 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004169 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004583 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007390 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003988 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008578 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003748 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003217 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004091 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007932 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009863 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003552 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005663 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003033 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003525 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010246 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013170 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.009497 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005587 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006407 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005409 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003667 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003667 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003242 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004728 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003242 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004728 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011304 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006995 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003539 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006367 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005844 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003339 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003398 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004118 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004128 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004842 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004377 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004249 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004154 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007694 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003678 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003706 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003128 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003064 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003457 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003953 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005332 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004145 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006446 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006997 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.008770 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003803 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005290 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004067 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003283 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009056 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003300 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003309 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003799 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005191 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006995 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011304 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003539 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006367 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.005844 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003339 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003398 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004118 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004128 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004842 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004377 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004249 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004154 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007694 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003678 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.003706 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003953 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003128 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003064 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003457 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005332 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003799 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.006997 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008770 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004067 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004145 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006446 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003803 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005290 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003283 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009056 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003300 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003309 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005191 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004555 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006764 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005033 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003075 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006432 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004555 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006764 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005033 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007932 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003988 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003552 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003075 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.003001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2094 %
Double Excitation Contribution (+/-): 0.1414 % / 0.6492 %
||T1||/||T2|| : 11.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.437622 |
| 5 1 | 1 3 | 13 | | 0.858094 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.019086 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022699 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022699 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019124 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017784
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.5992780880 16.3071863002
2 0.9329494751 25.3868466148
3 1.0994959379 29.9188064037
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.659226290678149
@@ 6 2 -107.325554903566143
@@ 6 3 -107.159008440735150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6828 %
Double Excitation Contribution : 4.3172 %
||T1||/||T2|| : 4.7078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.967265 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.047351 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.110705 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071705 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7293 %
Double Excitation Contribution : 4.2707 %
||T1||/||T2|| : 4.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.975019 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.069590 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.072191 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.061517 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058678 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2723 %
Double Excitation Contribution : 4.7277 %
||T1||/||T2|| : 4.4891
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 | 10 | | 0.972093 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056269 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053888 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.069635 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.054709 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.047101 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.086362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043486
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.5362818603 14.5929717455
2 0.9179471197 24.9786117587
3 1.0854796878 29.5374048381
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.722222518339123
@@ 6 2 -107.340557258938361
@@ 6 3 -107.173024690795145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.1828 % / 0.7350 %
||T1||/||T2|| : 10.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.979774 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.020825 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.038506 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021664 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023432 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8944 %
Double Excitation Contribution (+/-): 0.1608 % / 0.9448 %
||T1||/||T2|| : 9.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.985072 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.036191 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035850 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.022149 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.2324 % / 1.0981 %
||T1||/||T2|| : 8.6116
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 | 10 | | 0.984761 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.025202 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.030931 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.036629 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029115 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.024017 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.030607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023070
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.5992780880 16.3071863002
2 0.9329494751 25.3868466148
3 1.0994959379 29.9188064037
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.659226290678163
@@ 7 2 -107.325554903566129
@@ 7 3 -107.159008440735164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6828 %
Double Excitation Contribution : 4.3172 %
||T1||/||T2|| : 4.7078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.967265 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.110705 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071705 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.047351 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7293 %
Double Excitation Contribution : 4.2707 %
||T1||/||T2|| : 4.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.975019 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.069590 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.072191 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.061517 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058678 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2723 %
Double Excitation Contribution : 4.7277 %
||T1||/||T2|| : 4.4891
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 | 11 | | 0.972093 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056269 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053888 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.069635 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.047101 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.054709 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.086362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043486
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.5362818603 14.5929717455
2 0.9179471197 24.9786117587
3 1.0854796878 29.5374048381
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.722222518339123
@@ 7 2 -107.340557258938361
@@ 7 3 -107.173024690795131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.1828 % / 0.7350 %
||T1||/||T2|| : 10.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.979774 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021664 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.020825 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021056 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.038506 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8944 %
Double Excitation Contribution (+/-): 0.1608 % / 0.9448 %
||T1||/||T2|| : 9.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.985072 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.036191 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035850 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.022149 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6695 %
Double Excitation Contribution (+/-): 0.2324 % / 1.0981 %
||T1||/||T2|| : 8.6116
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 | 11 | | 0.984761 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.025202 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.030931 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.036629 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.024017 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029115 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.030607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023070
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
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 0.7732617563 21.0415227453
2 0.7782928607 21.1784260591
3 1.3460830458 36.6287829377
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.485242622349773
@@ 8 2 -107.480211517988835
@@ 8 3 -106.912421332842996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9317 %
Double Excitation Contribution : 2.0683 %
||T1||/||T2|| : 6.8810
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 | 7 | | 0.689930 |
| 7 2 | 1 1 | 4 | | -0.689930 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006251 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006251 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006055 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006055 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.013087 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.010070 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009479 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.015866 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.012872 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.008697 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.008680 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.010546 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.008680 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.013087 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.010070 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.015866 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009479 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.012872 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.010546 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.008697 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006110 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.009056 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006110 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.009056 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.007127 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.007127 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021977 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021977 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | -0.006293 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.012388 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.011886 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008132 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.015260 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.008983 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009609 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.008874 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008536 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.007972 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | -0.006293 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.015260 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | -0.007578 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | 0.008629 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007811 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006386 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.010577 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.010577 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007811 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.018659 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | -0.006701 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | 0.006236 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.018659 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | 0.006701 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.011087 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021977 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021977 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | -0.006293 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | 0.006293 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.012388 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.011886 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008132 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.008983 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009609 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.008874 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008536 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.007972 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.015260 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.015260 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | 0.007578 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | -0.008629 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007811 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006386 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007811 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | -0.006236 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.018659 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | -0.006701 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.010577 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.010577 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.018659 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | -0.006701 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.011087 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | 0.007016 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.013087 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.019612 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.008749 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.012872 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.008370 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.023345 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006139 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.014481 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.010070 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.008317 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.019819 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.012184 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012901 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.010406 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.027122 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.015135 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006075 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.011137 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015239 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.010070 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.008317 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | -0.007016 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.019612 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.008749 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.027122 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.013087 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.015135 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.023345 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006139 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.019819 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015239 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012901 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.010406 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006075 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.011137 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.012872 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.012184 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.008370 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.014481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.005753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7676 %
Double Excitation Contribution : 3.2324 %
||T1||/||T2|| : 5.4714
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 | 7 | | 0.687842 |
| 7 2 | 1 1 | 4 | | 0.687842 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067865 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0704 %
Double Excitation Contribution : 99.9296 %
||T1||/||T2|| : 0.0265
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 | 8 | | 0.018356 |
| 7 2 | 2 1 | 5 | | -0.018357 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.649187 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.649187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
Printed all single excitations greater than 0.005307
Printed all double excitations greater than 0.199930
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
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 0.7365575166 20.0427495782
2 0.7664248316 20.8554805596
3 1.1735885652 31.9349693534
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.521946861995062
@@ 8 2 -107.492079547083847
@@ 8 3 -107.084915813392854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4372 %
Double Excitation Contribution (+/-): 0.1094 % / 0.4534 %
||T1||/||T2|| : 13.2927
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 | 7 | | 0.690935 |
| 7 2 | 1 1 | 4 | | 0.690935 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003292 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003292 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003158 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003158 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004808 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004462 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005931 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004077 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003962 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005112 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004077 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004808 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.007931 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005931 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004462 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003989 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003962 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003552 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005112 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003243 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004728 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003243 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004728 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003667 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003667 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011303 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006996 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006368 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005844 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003339 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003398 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004117 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007695 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004126 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004842 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004377 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004249 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004154 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003538 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003679 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003704 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003129 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003064 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003457 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005332 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003799 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003953 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004145 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006445 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003076 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007001 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008769 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003801 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005289 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004067 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009056 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003300 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003309 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003283 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005191 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006996 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011303 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003538 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006368 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005844 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003339 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003398 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004117 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004126 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004842 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004377 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004249 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004154 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007695 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003679 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003704 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003953 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003129 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003064 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003283 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007001 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008769 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004067 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009056 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003300 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003801 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005289 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003457 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005332 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004145 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006445 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003800 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003076 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003309 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005191 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003411 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004555 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006763 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003159 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.009619 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004291 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006432 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003817 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004169 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006661 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.011292 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004582 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007390 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005033 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003217 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004092 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.009495 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004036 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006407 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005409 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004363 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.013413 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005808 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005587 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007575 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005033 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003217 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004092 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004363 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003411 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.007931 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.009619 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004291 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.013413 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004555 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006763 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003159 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005808 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006661 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.011292 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.009495 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003989 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007575 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003552 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006407 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005409 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005587 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006432 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004036 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003817 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004169 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004582 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.003001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0338 %
Double Excitation Contribution (+/-): 0.1380 % / 0.8281 %
||T1||/||T2|| : 10.1242
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 | 7 | | -0.693318 |
| 7 2 | 1 1 | 4 | | 0.693318 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.035081 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.035081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0499 %
Double Excitation Contribution (+/-): 0.5187 % / 97.4314 %
||T1||/||T2|| : 0.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.112302 |
| 8 1 | 1 3 | 3 | | -0.087978 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.674298 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.674298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.028635
Printed all double excitations greater than 0.197939
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -108.2585043786415611
Iter. 1: Coupled cluster CC3 energy : -108.2633883882462271
Iter. 2: Coupled cluster CC3 energy : -108.2635493173618784
Iter. 3: Coupled cluster CC3 energy : -108.2636328682683597
Iter. 4: Coupled cluster CC3 energy : -108.2636336777596284
Iter. 5: Coupled cluster CC3 energy : -108.2636336139277660
Iter. 6: Coupled cluster CC3 energy : -108.2636336723378889
Iter. 7: Coupled cluster CC3 energy : -108.2636336690022461
CC3 energy converged to within 0.10D-07 is -108.263633669002
Final 2-norm of the CC vector function: 8.52938122D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0082895335
Total RSTAR energy: -108.2585043786
Total CC3 energy: -108.2636336690
+--------------------------------------------+
! 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: 1995
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= 1.094446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9035309893 24.5863288944
2 0.9749585668 26.5299721500
3 1.0931691464 29.7466456485
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.360102679740834
@@ 1 2 -107.288675102202689
@@ 1 3 -107.170464522628507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0404 %
Double Excitation Contribution : 4.9596 %
||T1||/||T2|| : 4.3775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.301251 |
| 5 5 | 1 2 | 26 | | 0.896484 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059857 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051821 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060352 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.068126 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.068126 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.194977
Printed all double excitations greater than 0.044540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9408 %
Double Excitation Contribution : 6.0592 %
||T1||/||T2|| : 3.9375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.896036 |
| 5 5 | 1 2 | 26 | | -0.325761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061668 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.061823 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.061823 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.089507 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.089507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193846
Printed all double excitations greater than 0.049231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8542 %
Double Excitation Contribution : 6.1458 %
||T1||/||T2|| : 3.9079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.928054 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.068399 |
| 6 1 5 2 | 1 2 2 1 | 16 8 | 624 | 0.049992 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.068399 |
| 7 1 5 3 | 1 2 2 1 | 16 9 | 796 | 0.049992 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.081735 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.081735 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.051077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.193757
Printed all double excitations greater than 0.049581
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= 1.093169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.903530 24.586303
2 0.974957 26.529938
3 1.093169 29.746633
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.170464990100044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0404 %
Double Excitation Contribution : 4.9596 %
||T1||/||T2|| : 4.3775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.301246 |
| 5 5 | 1 2 | 26 | | 0.896486 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059856 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051821 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060353 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.068126 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.068126 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.194977
Printed all double excitations greater than 0.044540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9408 %
Double Excitation Contribution : 6.0592 %
||T1||/||T2|| : 3.9375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.896039 |
| 5 5 | 1 2 | 26 | | -0.325751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061668 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.061822 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.061822 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.089507 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.089507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193846
Printed all double excitations greater than 0.049231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8542 %
Double Excitation Contribution : 6.1458 %
||T1||/||T2|| : 3.9079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.928054 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.068399 |
| 6 1 5 2 | 1 2 2 1 | 16 8 | 624 | 0.049992 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.068399 |
| 7 1 5 3 | 1 2 2 1 | 16 9 | 796 | 0.049992 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.081735 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.081735 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.051077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.193757
Printed all double excitations greater than 0.049581
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= 0.974957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.903514 24.585874
2 0.974954 26.529837
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 -107.288680061620582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0677 %
Double Excitation Contribution : 4.9323 %
||T1||/||T2|| : 4.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.301329 |
| 5 5 | 1 2 | 26 | | 0.896632 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059752 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051717 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060124 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.067770 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.067770 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9852 %
Double Excitation Contribution : 6.0148 %
||T1||/||T2|| : 3.9529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.896270 |
| 5 5 | 1 2 | 26 | | -0.325800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061468 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.061386 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.061386 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.089120 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.089120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193892
Printed all double excitations greater than 0.049050
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.903506 24.585642
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.360127910055098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0818 %
Double Excitation Contribution : 4.9182 %
||T1||/||T2|| : 4.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.301271 |
| 5 5 | 1 2 | 26 | | 0.896743 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059686 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051650 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060001 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.067583 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.067583 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044354
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.011770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8083968449 21.9975971418
2 0.9586226725 26.0854498528
3 1.0113175422 27.5193501994
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.455236824060805
@@ 1 2 -107.305010996537334
@@ 1 3 -107.252316126791101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2569 %
Double Excitation Contribution (+/-): 0.1451 % / 0.5979 %
||T1||/||T2|| : 11.5576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.490166 |
| 1 1 | 2 3 | 12 | | -0.215266 |
| 5 5 | 1 2 | 26 | | 0.832874 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017915 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021740 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021740 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019135 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2152 %
Double Excitation Contribution (+/-): 0.3952 % / 1.3896 %
||T1||/||T2|| : 7.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.850100 |
| 1 1 | 2 3 | 12 | | 0.270676 |
| 5 5 | 1 2 | 26 | | -0.410903 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037458 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031527 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031527 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042475 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1971 %
Double Excitation Contribution (+/-): 0.5033 % / 1.2996 %
||T1||/||T2|| : 7.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.817156 |
| 2 2 | 1 1 | 16 | | -0.300900 |
| 3 3 | 1 1 | 18 | | -0.300900 |
| 5 5 | 1 2 | 26 | | 0.321148 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028382 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028382 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037740 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.011318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808397 21.997590
2 0.958622 26.085423
3 1.011317 27.519327
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.252316979222314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2569 %
Double Excitation Contribution (+/-): 0.1451 % / 0.5979 %
||T1||/||T2|| : 11.5576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.490165 |
| 1 1 | 2 3 | 12 | | -0.215266 |
| 5 5 | 1 2 | 26 | | 0.832875 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017915 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021740 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021740 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019135 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2152 %
Double Excitation Contribution (+/-): 0.3952 % / 1.3896 %
||T1||/||T2|| : 7.4181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.850102 |
| 1 1 | 2 3 | 12 | | 0.270670 |
| 5 5 | 1 2 | 26 | | -0.410905 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037458 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031527 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031527 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042475 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1971 %
Double Excitation Contribution (+/-): 0.5033 % / 1.2996 %
||T1||/||T2|| : 7.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.817159 |
| 2 2 | 1 1 | 16 | | -0.300901 |
| 3 3 | 1 1 | 18 | | -0.300901 |
| 5 5 | 1 2 | 26 | | 0.321143 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028382 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028382 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037740 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
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= 0.958622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808391 21.997451
2 0.958609 26.085070
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.305024952504709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2581 %
Double Excitation Contribution (+/-): 0.1449 % / 0.5971 %
||T1||/||T2|| : 11.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.490155 |
| 1 1 | 2 3 | 12 | | -0.215229 |
| 5 5 | 1 2 | 26 | | 0.832899 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017894 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021710 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021710 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019118 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2201 %
Double Excitation Contribution (+/-): 0.3939 % / 1.3860 %
||T1||/||T2|| : 7.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.850153 |
| 1 1 | 2 3 | 12 | | 0.270597 |
| 5 5 | 1 2 | 26 | | -0.410914 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037405 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031457 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031457 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042408 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026683
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.808391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808383 21.997231
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.455250295542683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2617 %
Double Excitation Contribution (+/-): 0.1440 % / 0.5943 %
||T1||/||T2|| : 11.5950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.490102 |
| 1 1 | 2 3 | 12 | | -0.215174 |
| 5 5 | 1 2 | 26 | | 0.832970 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017828 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021612 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021612 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019044 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017185
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.165582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6496373959 17.6775327774
2 0.9270097595 25.2252187320
3 1.1627676426 31.6405170684
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.613996273088674
@@ 2 2 -107.336623909507821
@@ 2 3 -107.100866026450817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0772 %
Double Excitation Contribution : 5.9228 %
||T1||/||T2|| : 3.9855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.960767 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.137954 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.053134 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.091089 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053757 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.049274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0580 %
Double Excitation Contribution : 4.9420 %
||T1||/||T2|| : 4.3858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.970112 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076641 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.049455 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075742 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.079958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2592 %
Double Excitation Contribution : 4.7408 %
||T1||/||T2|| : 4.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.971618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.066342 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051341 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.075467 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.068787 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.061947 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.062059 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.050599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043547
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.162768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649637 17.677530
2 0.927008 25.225183
3 1.162770 31.640572
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.100864021833658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0772 %
Double Excitation Contribution : 5.9228 %
||T1||/||T2|| : 3.9855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.960767 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.137954 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.053134 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.091089 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053757 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.049274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0580 %
Double Excitation Contribution : 4.9420 %
||T1||/||T2|| : 4.3858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.970112 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076641 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.049455 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075742 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.079958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2592 %
Double Excitation Contribution : 4.7408 %
||T1||/||T2|| : 4.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.971618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.066342 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051341 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.075467 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.068787 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.061947 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.062059 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.050599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043547
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= 0.927008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649682 17.678754
2 0.926982 25.224470
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.336651414251094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1423 %
Double Excitation Contribution : 5.8577 %
||T1||/||T2|| : 4.0089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.961125 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.136851 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.053010 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.090247 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053479 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.048890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194054
Printed all double excitations greater than 0.048405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1106 %
Double Excitation Contribution : 4.8894 %
||T1||/||T2|| : 4.4105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.970391 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076212 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.049077 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045571 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075201 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.079331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044224
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649738 17.680263
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.613895941623184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2069 %
Double Excitation Contribution : 5.7931 %
||T1||/||T2|| : 4.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.961480 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.135749 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052869 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.089425 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053206 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.048489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048138
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.143989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5478413058 14.9075202580
2 0.8993659843 24.4729933450
3 1.1417192941 31.0677623710
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.715792363209133
@@ 2 2 -107.364267684670182
@@ 2 3 -107.121914374929048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9369 %
Double Excitation Contribution (+/-): 0.1822 % / 0.8809 %
||T1||/||T2|| : 9.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979933 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024429 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024661 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044667 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023457 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution (+/-): 0.2539 % / 1.0586 %
||T1||/||T2|| : 8.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.984221 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039191 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.1803 % / 0.9895 %
||T1||/||T2|| : 9.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026902 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026393 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.026363 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.036618 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.032660 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.141719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547840 14.907472
2 0.899363 24.472920
3 1.141719 31.067753
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.121914730018062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9369 %
Double Excitation Contribution (+/-): 0.1822 % / 0.8809 %
||T1||/||T2|| : 9.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979933 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024429 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024661 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044667 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023457 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution (+/-): 0.2539 % / 1.0586 %
||T1||/||T2|| : 8.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.984221 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039191 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.1803 % / 0.9895 %
||T1||/||T2|| : 9.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026902 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026393 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.026363 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.036618 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.032660 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
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= 0.899363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547854 14.907861
2 0.899338 24.472233
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.364295632805877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9464 %
Double Excitation Contribution (+/-): 0.1807 % / 0.8730 %
||T1||/||T2|| : 9.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980003 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024249 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024458 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044319 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023396 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7005 %
Double Excitation Contribution (+/-): 0.2512 % / 1.0484 %
||T1||/||T2|| : 8.7149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.984309 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025374 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.038929 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.038840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022800
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547887 14.908757
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.715746897786431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9580 %
Double Excitation Contribution (+/-): 0.1789 % / 0.8631 %
||T1||/||T2|| : 9.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980091 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024033 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024210 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.043866 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023309 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020416
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.165582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6496373959 17.6775327774
2 0.9270097595 25.2252187320
3 1.1627676426 31.6405170684
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.613996273088674
@@ 3 2 -107.336623909507793
@@ 3 3 -107.100866026450817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0772 %
Double Excitation Contribution : 5.9228 %
||T1||/||T2|| : 3.9855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.960767 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.091089 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.137954 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.053134 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053757 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.049274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0580 %
Double Excitation Contribution : 4.9420 %
||T1||/||T2|| : 4.3858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.970112 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076641 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.049455 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.079958 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2592 %
Double Excitation Contribution : 4.7408 %
||T1||/||T2|| : 4.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.971618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.066342 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.075467 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.068787 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051341 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.061947 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.062059 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.050599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043547
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.162768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649637 17.677530
2 0.927008 25.225183
3 1.162770 31.640572
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.100864021833658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0772 %
Double Excitation Contribution : 5.9228 %
||T1||/||T2|| : 3.9855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.960767 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.091089 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.137954 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.053134 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053757 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.049274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193987
Printed all double excitations greater than 0.048674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0580 %
Double Excitation Contribution : 4.9420 %
||T1||/||T2|| : 4.3858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.970112 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076641 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.049455 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.079958 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2592 %
Double Excitation Contribution : 4.7408 %
||T1||/||T2|| : 4.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.971618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.066342 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.075467 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.068787 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051341 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.061947 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.062059 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.050599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043547
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= 0.927008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649682 17.678754
2 0.926982 25.224470
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.336651414251079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1423 %
Double Excitation Contribution : 5.8577 %
||T1||/||T2|| : 4.0089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.961125 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.090247 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.136851 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.053010 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053479 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.048890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194054
Printed all double excitations greater than 0.048405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1106 %
Double Excitation Contribution : 4.8894 %
||T1||/||T2|| : 4.4105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.970391 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076212 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.049077 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045571 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.079331 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195049
Printed all double excitations greater than 0.044224
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649738 17.680263
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.613895941623184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2069 %
Double Excitation Contribution : 5.7931 %
||T1||/||T2|| : 4.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.961480 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.089425 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.135749 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052869 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053206 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.048489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048138
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.143989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5478413058 14.9075202580
2 0.8993659843 24.4729933450
3 1.1417192941 31.0677623710
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.715792363209118
@@ 3 2 -107.364267684670168
@@ 3 3 -107.121914374929062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9369 %
Double Excitation Contribution (+/-): 0.1822 % / 0.8809 %
||T1||/||T2|| : 9.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979933 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044667 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023457 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024429 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027156 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution (+/-): 0.2539 % / 1.0586 %
||T1||/||T2|| : 8.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.984221 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039122 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.1803 % / 0.9895 %
||T1||/||T2|| : 9.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026902 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.026363 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.036618 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026393 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.032660 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.141719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547840 14.907472
2 0.899363 24.472920
3 1.141719 31.067753
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.121914730018077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9369 %
Double Excitation Contribution (+/-): 0.1822 % / 0.8809 %
||T1||/||T2|| : 9.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979933 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044667 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023457 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024429 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027156 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution (+/-): 0.2539 % / 1.0586 %
||T1||/||T2|| : 8.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.984221 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039122 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.1803 % / 0.9895 %
||T1||/||T2|| : 9.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026902 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.026363 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.036618 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026393 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.032660 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
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= 0.899363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547854 14.907861
2 0.899338 24.472233
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.364295632805863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9464 %
Double Excitation Contribution (+/-): 0.1807 % / 0.8730 %
||T1||/||T2|| : 9.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980003 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044319 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023396 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024249 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027005 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7005 %
Double Excitation Contribution (+/-): 0.2512 % / 1.0484 %
||T1||/||T2|| : 8.7149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.984309 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025374 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.038840 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.038929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022800
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547887 14.908757
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.715746897786417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9580 %
Double Excitation Contribution (+/-): 0.1789 % / 0.8631 %
||T1||/||T2|| : 9.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980091 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.043866 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023309 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024033 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026834 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020416
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.176665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1019248645 29.9849008585
2 1.1118133560 30.2539803986
3 1.1151199730 30.3439580246
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.161708804498630
@@ 4 2 -107.151820313048106
@@ 4 3 -107.148513696036645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5440 %
Double Excitation Contribution : 99.4560 %
||T1||/||T2|| : 0.0740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.026406 |
| 3 2 | 1 1 | 4 | | 0.026406 |
| 4 1 | 1 3 | 3 | | -0.052673 |
| 8 5 | 1 2 | 9 | | 0.035609 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.627825 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.731765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.014751
Printed all double excitations greater than 0.199455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1295 %
Double Excitation Contribution : 3.8705 %
||T1||/||T2|| : 4.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693276 |
| 3 2 | 1 1 | 4 | | 0.693276 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040967 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0689 %
Double Excitation Contribution : 3.9311 %
||T1||/||T2|| : 4.9435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693068 |
| 3 2 | 1 1 | 4 | | -0.693068 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.043455 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.043455 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043332 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039654
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.115120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103154 30.018345
2 1.111868 30.255464
3 1.115174 30.345434
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.148459445333827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5886 %
Double Excitation Contribution : 99.4114 %
||T1||/||T2|| : 0.0769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.030204 |
| 3 2 | 1 1 | 4 | | 0.030204 |
| 4 1 | 1 3 | 3 | | -0.052780 |
| 8 5 | 1 2 | 9 | | 0.035668 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.628150 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.731085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.015343
Printed all double excitations greater than 0.199411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1156 %
Double Excitation Contribution : 3.8844 %
||T1||/||T2|| : 4.9744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693225 |
| 3 2 | 1 1 | 4 | | 0.693225 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040922 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0795 %
Double Excitation Contribution : 3.9205 %
||T1||/||T2|| : 4.9505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693107 |
| 3 2 | 1 1 | 4 | | -0.693107 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.043292 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.043292 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043193 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039600
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= 1.111868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103218 30.020078
2 1.111870 30.255527
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.151763492709762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5913 %
Double Excitation Contribution : 99.4087 %
||T1||/||T2|| : 0.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.030434 |
| 3 2 | 1 1 | 4 | | 0.030434 |
| 4 1 | 1 3 | 3 | | -0.052780 |
| 8 5 | 1 2 | 9 | | 0.035666 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.628143 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.731073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.015380
Printed all double excitations greater than 0.199408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1142 %
Double Excitation Contribution : 3.8858 %
||T1||/||T2|| : 4.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693220 |
| 3 2 | 1 1 | 4 | | 0.693220 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040922 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196076
Printed all double excitations greater than 0.039425
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.103218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103386 30.024672
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.103386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103383 30.024583
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.160250530951828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5919 %
Double Excitation Contribution : 99.4081 %
||T1||/||T2|| : 0.0772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.030463 |
| 3 2 | 1 1 | 4 | | 0.030463 |
| 4 1 | 1 3 | 3 | | -0.052792 |
| 8 5 | 1 2 | 9 | | 0.035678 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.628243 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.730965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.015387
Printed all double excitations greater than 0.199407
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.148706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0729491139 29.1964305756
2 1.0897406960 29.6533527674
3 1.1162221260 30.3739491337
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.190684555120697
@@ 4 2 -107.173892973028643
@@ 4 3 -107.147411543022457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0542 %
Double Excitation Contribution (+/-): 0.7371 % / 99.2087 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.016444 |
| 3 2 | 1 1 | 4 | | -0.016444 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622268 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.733184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.004656
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9767 %
Double Excitation Contribution (+/-): 0.1566 % / 0.8668 %
||T1||/||T2|| : 9.8345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703420 |
| 3 2 | 1 1 | 4 | | 0.703420 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004389 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004552 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004389 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005157 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004552 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005157 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006364 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008221 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005561 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010900 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006935 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004803 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006628 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011873 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007144 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019200 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007353 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005561 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010900 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004803 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006364 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006935 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008221 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004188 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007258 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004188 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008557 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007258 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.008164 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011203 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017772 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006628 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011873 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019200 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007144 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007353 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008164 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011203 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017772 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005328 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006940 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016378 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004483 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014758 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009451 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016100 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004691 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007155 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010683 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012851 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004862 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005387 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011945 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004395 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005582 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006940 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010683 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.012851 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011945 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004395 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005582 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005328 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014758 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016378 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004483 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009451 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016100 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004691 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007155 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004862 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005387 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007279 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006531 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005643 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004116 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020069 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008269 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.007279 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006531 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004557 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004743 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004335 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005643 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004116 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020069 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008269 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004743 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004335 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004557 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006420 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006420 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007419 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008845 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005852 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004695 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008626 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005188 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007869 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013575 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008758 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008219 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.008626 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.005188 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.008219 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.007419 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007869 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.013575 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008758 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008845 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005852 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.004046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8304 %
Double Excitation Contribution (+/-): 0.1693 % / 1.0003 %
||T1||/||T2|| : 9.1925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.702960 |
| 3 2 | 1 1 | 4 | | 0.702960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009994 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004509 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.006000 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004645 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004509 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.007318 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.006000 |
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.005140 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005336 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004645 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005336 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006685 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008497 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008497 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007345 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007638 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.013231 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007389 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.020473 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007462 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008497 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.006685 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007345 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008497 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005157 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005962 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004750 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005962 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006511 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004750 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004750 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004750 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.008688 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012830 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019144 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007638 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.013231 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.020473 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.007389 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007462 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008688 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012830 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.019144 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.009211 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006985 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005730 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006985 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018907 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004522 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.016304 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009133 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016111 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004533 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007034 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006985 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010426 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012766 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004950 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005486 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004476 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011865 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004476 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004476 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005716 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006985 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.010426 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.012766 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011865 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004476 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005716 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.005730 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.016304 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018907 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004522 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.009133 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.016111 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004533 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.007034 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004950 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005486 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005486 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005486 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007604 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006893 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005397 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.020924 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.008390 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007604 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006893 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004869 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004438 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005397 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020924 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008390 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004869 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004438 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006671 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006671 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006068 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008358 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005947 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008195 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004785 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009169 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.007494 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.015440 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.011287 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008608 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.007494 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008195 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004785 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008608 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.006068 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009169 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.015440 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.011287 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.008358 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.004326
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.116222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.073608 29.214371
2 1.089764 29.653984
3 1.116253 30.374798
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.147380334641014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0555 %
Double Excitation Contribution (+/-): 0.7379 % / 99.2066 %
||T1||/||T2|| : 0.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.016637 |
| 3 2 | 1 1 | 4 | | -0.016637 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622509 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.732908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.004711
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9778 %
Double Excitation Contribution (+/-): 0.1564 % / 0.8659 %
||T1||/||T2|| : 9.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703424 |
| 3 2 | 1 1 | 4 | | 0.703424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004387 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004553 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004387 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005160 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004553 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005160 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006361 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008220 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005560 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010898 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006930 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004803 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006624 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011868 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007144 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019173 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007348 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005560 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010898 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004803 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006361 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006930 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008220 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004186 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007255 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004186 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008553 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007255 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.008156 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011193 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017762 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006624 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011868 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019173 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007144 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007348 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008156 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011193 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017762 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005327 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006938 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016367 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004484 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014749 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009444 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016092 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004688 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007153 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010675 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012844 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004861 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005386 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011939 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004395 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005575 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006938 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010675 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.012844 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011939 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004395 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005575 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005327 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014749 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016367 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004484 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009444 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016092 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004688 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007153 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004861 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005386 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007277 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006531 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005641 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004116 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020049 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008265 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.007277 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006531 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004556 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004740 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004335 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005641 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004116 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020049 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008265 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004740 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004335 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004556 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006424 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006424 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007415 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008839 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005852 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004692 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008620 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005187 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007864 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013569 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008759 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008216 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.008620 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.005187 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.008216 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.007415 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007864 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.013569 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008759 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008839 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005852 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.004044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8322 %
Double Excitation Contribution (+/-): 0.1690 % / 0.9988 %
||T1||/||T2|| : 9.1995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.702966 |
| 3 2 | 1 1 | 4 | | 0.702966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009994 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004507 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005994 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004644 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004507 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.007312 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005994 |
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.005133 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005337 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004644 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005337 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006680 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008496 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008496 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007338 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007634 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.013225 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007388 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.020444 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007454 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008496 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.006680 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007338 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008496 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005151 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005955 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004750 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005955 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006506 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004750 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004750 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004750 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.008678 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012821 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019129 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007634 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.013225 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.020444 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.007388 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007454 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008678 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012821 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.019129 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.009228 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006984 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005730 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006984 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018893 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004522 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.016291 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009122 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016099 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004532 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007035 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006984 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010413 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012756 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004949 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005484 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004474 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011857 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004474 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004474 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005713 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006984 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.010413 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.012756 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011857 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004474 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005713 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.005730 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.016291 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018893 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004522 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.009122 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.016099 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004532 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.007035 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004949 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005484 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005484 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005484 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007589 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006892 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005394 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.020881 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.008378 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007589 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006892 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004865 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004438 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005394 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020881 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008378 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004865 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004438 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006672 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006672 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006066 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008355 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005947 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008181 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004784 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009164 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.007490 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.015431 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.011285 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008599 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.007490 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008181 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004784 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008599 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.006066 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009164 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.015431 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.011285 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.008355 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.004323
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= 1.089764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.074136 29.228725
2 1.089787 29.654612
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.173846688545837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0559 %
Double Excitation Contribution (+/-): 0.7384 % / 99.2058 %
||T1||/||T2|| : 0.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.016693 |
| 3 2 | 1 1 | 4 | | -0.016693 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622709 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.732688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.004727
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9792 %
Double Excitation Contribution (+/-): 0.1562 % / 0.8646 %
||T1||/||T2|| : 9.8470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703429 |
| 3 2 | 1 1 | 4 | | 0.703429 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004387 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004553 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004387 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005159 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004553 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005159 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006356 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008220 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005560 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010897 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006924 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004803 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006621 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011864 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007143 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019135 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007340 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005560 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010897 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004803 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006356 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006924 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008220 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004186 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007254 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004186 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008553 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007254 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.008145 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011179 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017747 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006621 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011864 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019135 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007143 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007340 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008145 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011179 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017747 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005326 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006937 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016358 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004485 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014741 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009434 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016080 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004687 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007153 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010664 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012834 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004860 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005385 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011933 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004393 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005574 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006937 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010664 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.012834 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011933 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004393 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005574 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005326 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014741 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016358 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004485 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009434 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016080 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004687 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007153 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004860 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005385 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007272 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006530 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005641 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004115 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020016 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008258 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.007272 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006530 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004555 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004736 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004334 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005641 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004115 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020016 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008258 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004736 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004334 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004555 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006422 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006422 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007407 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008836 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005852 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004690 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008608 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005184 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007861 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013565 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008758 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008209 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.008608 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.005184 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.008209 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.007407 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007861 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.013565 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008758 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008836 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005852 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.004041
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.074136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.074443 29.237093
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.074443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.074437 29.236929
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.189196254306765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0560 %
Double Excitation Contribution (+/-): 0.7382 % / 99.2058 %
||T1||/||T2|| : 0.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.016708 |
| 3 2 | 1 1 | 4 | | -0.016708 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622753 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.732630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.004731
Printed all double excitations greater than 0.199944
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
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= 0.925053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7759749077 21.1153513516
2 0.8631313009 23.4869974519
3 0.9214891128 25.0749942947
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.487658761270453
@@ 5 2 -107.400502368123000
@@ 5 3 -107.342144556164129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2033 %
Double Excitation Contribution : 3.7967 %
||T1||/||T2|| : 5.0337
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 | 19 | | 0.685836 |
| 7 3 | 1 1 | 22 | | -0.685836 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079518 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1661 %
Double Excitation Contribution : 4.8339 %
||T1||/||T2|| : 4.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.234473 |
| 5 1 | 1 3 | 13 | | 0.856258 |
| 6 2 | 1 1 | 19 | | -0.268477 |
| 7 3 | 1 1 | 22 | | -0.268477 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.071089 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.050385 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082390 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046774 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047867 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4192 %
Double Excitation Contribution : 4.5808 %
||T1||/||T2|| : 4.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.331266 |
| 1 5 | 2 2 | 31 | | 0.314172 |
| 5 1 | 1 3 | 13 | | 0.302184 |
| 6 2 | 1 1 | 19 | | 0.568159 |
| 7 3 | 1 1 | 22 | | 0.568159 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.044528 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046860 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.044528 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046860 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057450 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042806
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= 0.921489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775978 21.115448
2 0.863130 23.486975
3 0.921491 25.075059
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.342142196228494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2033 %
Double Excitation Contribution : 3.7967 %
||T1||/||T2|| : 5.0337
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 | 19 | | 0.685836 |
| 7 3 | 1 1 | 22 | | -0.685836 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079518 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1661 %
Double Excitation Contribution : 4.8339 %
||T1||/||T2|| : 4.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.234480 |
| 5 1 | 1 3 | 13 | | 0.856264 |
| 6 2 | 1 1 | 19 | | -0.268466 |
| 7 3 | 1 1 | 22 | | -0.268466 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.071090 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.050385 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082391 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046775 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047867 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4192 %
Double Excitation Contribution : 4.5808 %
||T1||/||T2|| : 4.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.331263 |
| 1 5 | 2 2 | 31 | | 0.314174 |
| 5 1 | 1 3 | 13 | | 0.302172 |
| 6 2 | 1 1 | 19 | | 0.568163 |
| 7 3 | 1 1 | 22 | | 0.568163 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.044528 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046860 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.044528 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046860 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057451 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042806
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= 0.863130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.776045 21.117268
2 0.863141 23.487270
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.400492335402376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2148 %
Double Excitation Contribution : 3.7852 %
||T1||/||T2|| : 5.0417
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 | 19 | | 0.685878 |
| 7 3 | 1 1 | 22 | | -0.685878 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079278 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1787 %
Double Excitation Contribution : 4.8213 %
||T1||/||T2|| : 4.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.234427 |
| 5 1 | 1 3 | 13 | | 0.856369 |
| 6 2 | 1 1 | 19 | | -0.268446 |
| 7 3 | 1 1 | 22 | | -0.268446 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.070998 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.050327 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082257 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046677 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047842 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195119
Printed all double excitations greater than 0.043915
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.776141 21.119863
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.487492954444534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2306 %
Double Excitation Contribution : 3.7694 %
||T1||/||T2|| : 5.0526
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 | 19 | | 0.685935 |
| 7 3 | 1 1 | 22 | | -0.685935 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078943 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196194
Printed all double excitations greater than 0.038830
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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= 0.805446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6931499284 18.8615690173
2 0.7362486518 20.0343449378
3 0.8054617733 21.9177297805
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.570483740583214
@@ 5 2 -107.527385017215707
@@ 5 3 -107.458171895674454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4276 %
Double Excitation Contribution (+/-): 0.1445 % / 0.4279 %
||T1||/||T2|| : 13.1798
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 | 19 | | 0.680767 |
| 7 3 | 1 1 | 22 | | 0.680767 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004899 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004899 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004523 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004818 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003139 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007159 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011222 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013930 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011011 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006782 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003383 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005088 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008356 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004914 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003397 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004860 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004774 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007839 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003570 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003119 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004523 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004818 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003139 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007159 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011222 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003397 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004860 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004774 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007839 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006599 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003064 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009207 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.011011 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004687 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003119 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003570 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007947 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013930 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006782 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003383 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005088 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008356 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004914 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004172 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004172 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003735 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003735 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011347 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011347 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003672 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003672 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006763 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005789 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003258 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003083 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003564 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004865 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004389 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004432 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007670 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007670 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003450 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004335 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003158 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004255 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006409 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007929 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007519 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003072 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004622 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004526 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009441 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003427 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009441 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003427 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003508 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007315 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005333 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011347 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011347 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003672 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006763 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005789 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003258 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003083 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007670 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003564 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004865 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004389 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004432 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003672 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007670 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003450 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004335 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003158 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007929 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007519 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004526 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004255 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006409 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009441 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003427 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003072 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004622 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007315 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009441 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003427 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003508 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005333 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004818 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004818 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009207 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006599 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004687 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007947 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3824 %
Double Excitation Contribution (+/-): 0.1224 % / 0.4952 %
||T1||/||T2|| : 12.6853
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 | 19 | | 0.690793 |
| 7 3 | 1 1 | 22 | | -0.690793 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003348 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003348 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003175 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003175 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004741 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003551 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004922 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003189 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007720 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.012661 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003239 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004133 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014324 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011280 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010229 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.010466 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005705 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006675 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005472 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003986 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004300 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004756 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007631 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003231 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003516 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008773 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005665 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003725 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004741 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003551 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004922 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003189 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.007720 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.012661 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003986 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004300 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004756 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007631 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004240 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008773 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003725 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003239 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004133 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008885 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011280 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003584 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005665 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003231 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003516 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010229 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014324 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.010466 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005705 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006675 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005472 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003796 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003796 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003245 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004723 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003245 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004723 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011626 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007209 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003580 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006741 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006036 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003530 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003441 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004141 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004372 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005039 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004498 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004603 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004183 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007868 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003979 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004009 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003222 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003468 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004035 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005383 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004222 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006645 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007825 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009504 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004041 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005506 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004128 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003318 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009250 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003356 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003321 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003793 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005246 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007209 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011626 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003580 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006741 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.006036 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003530 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003441 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004141 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004372 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005039 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004498 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004603 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004183 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007868 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003979 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.004009 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004035 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003222 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003468 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005383 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003793 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007825 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009504 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004128 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004222 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006645 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004041 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005506 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003318 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009250 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003356 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003321 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005246 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004633 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007003 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005222 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006576 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004633 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007003 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005222 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008885 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004240 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003584 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0833 %
Double Excitation Contribution (+/-): 0.1633 % / 0.7534 %
||T1||/||T2|| : 10.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.438560 |
| 5 1 | 1 3 | 13 | | 0.856964 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.020715 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.025188 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.025188 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.020942 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.020942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019149
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= 0.805462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693150 18.861569
2 0.736249 20.034345
3 0.805462 21.917730
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.458171884788200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4276 %
Double Excitation Contribution (+/-): 0.1445 % / 0.4279 %
||T1||/||T2|| : 13.1798
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 | 19 | | 0.680767 |
| 7 3 | 1 1 | 22 | | 0.680767 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004899 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004899 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004523 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004818 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003139 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007159 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011222 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013930 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011011 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006782 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003383 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005088 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008356 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004914 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003397 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004860 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004774 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007839 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003570 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003119 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004523 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004818 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003139 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007159 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011222 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003397 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004860 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004774 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007839 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006599 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003064 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009207 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.011011 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004687 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003119 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003570 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007947 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013930 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006782 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003383 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005088 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008356 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004914 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004172 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004172 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003735 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003735 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011347 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011347 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003672 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003672 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006763 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005789 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003258 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003083 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003564 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004865 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004389 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004432 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007670 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007670 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003450 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004335 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003158 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004255 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006409 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007929 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007519 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003072 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004622 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004526 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009441 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003427 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009441 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003427 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003508 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007315 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005333 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011347 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011347 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003672 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006763 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005789 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003258 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003083 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007670 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003564 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004865 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004389 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004432 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003672 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007670 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003450 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004335 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003158 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007929 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007519 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004526 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004255 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006409 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009441 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003427 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003072 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004622 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007315 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009441 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003427 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003508 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005333 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004818 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004818 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009207 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006599 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004687 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007947 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3824 %
Double Excitation Contribution (+/-): 0.1224 % / 0.4952 %
||T1||/||T2|| : 12.6853
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 | 19 | | 0.690793 |
| 7 3 | 1 1 | 22 | | -0.690793 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003348 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003348 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003175 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003175 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004741 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003551 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004922 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003189 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007720 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.012661 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003239 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004133 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014324 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011280 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010229 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.010466 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005705 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006675 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005472 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003986 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004300 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004756 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007631 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003231 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003516 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008773 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005665 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003725 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004741 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003551 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004922 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003189 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.007720 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.012661 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003986 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004300 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004756 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007631 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004240 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008773 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003725 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003239 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004133 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008885 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011280 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003584 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005665 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003231 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003516 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010229 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014324 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.010466 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005705 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006675 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005472 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003796 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003796 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003245 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004723 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003245 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004723 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011626 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007209 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003580 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006741 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006036 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003530 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003441 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004141 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004372 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005039 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004498 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004603 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004183 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007868 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003979 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004009 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003222 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003468 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004035 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005383 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004222 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006645 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007825 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009504 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004041 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005506 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004128 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003318 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009250 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003356 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003321 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003793 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005246 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007209 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011626 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003580 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006741 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.006036 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003530 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003441 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004141 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004372 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005039 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004498 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004603 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004183 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007868 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003979 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.004009 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004035 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003222 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003468 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005383 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003793 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007825 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009504 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004128 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004222 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006645 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004041 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005506 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003318 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009250 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003356 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003321 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005246 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004633 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007003 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005222 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006576 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004633 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007003 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005222 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008885 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004240 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003584 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0833 %
Double Excitation Contribution (+/-): 0.1633 % / 0.7534 %
||T1||/||T2|| : 10.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.438560 |
| 5 1 | 1 3 | 13 | | 0.856964 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.020715 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.025188 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.025188 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.020942 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.020942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019149
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= 0.736249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693164 18.861943
2 0.736273 20.034999
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.527360997098697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4285 %
Double Excitation Contribution (+/-): 0.1443 % / 0.4273 %
||T1||/||T2|| : 13.1898
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 | 19 | | 0.680770 |
| 7 3 | 1 1 | 22 | | 0.680770 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004896 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004896 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004514 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004816 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003138 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007144 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011202 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013913 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010996 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006770 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003378 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005087 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008348 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004913 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003392 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004853 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004770 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007833 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003571 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003120 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004514 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004816 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003138 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007144 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011202 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003392 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004853 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004770 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007833 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006588 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003063 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009191 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010996 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004686 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003120 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003571 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007945 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013913 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006770 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003378 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005087 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008348 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004913 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004170 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004170 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003733 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003733 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011342 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011342 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003671 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003671 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006757 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005786 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003255 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003082 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003560 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004861 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004388 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004427 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007668 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007668 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003446 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004330 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003156 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004253 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006407 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007914 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007509 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003066 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004620 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004525 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009438 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003426 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009438 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003426 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003507 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007314 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005334 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011342 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011342 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003671 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006757 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005786 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003255 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003082 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007668 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003560 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004861 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004388 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004427 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003671 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007668 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003446 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004330 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003156 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007914 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007509 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004525 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004253 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006407 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009438 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003426 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003066 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004620 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007314 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009438 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003426 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003507 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005334 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004816 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004816 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009191 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006588 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004686 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007945 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.003024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3833 %
Double Excitation Contribution (+/-): 0.1221 % / 0.4945 %
||T1||/||T2|| : 12.6951
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 | 19 | | 0.690800 |
| 7 3 | 1 1 | 22 | | -0.690800 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003346 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003346 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003175 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003175 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004734 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003549 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004919 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003188 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007702 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.012641 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003238 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004132 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014304 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011259 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010228 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.010452 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005704 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006669 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005469 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003982 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004295 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004753 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007626 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003227 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003516 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008768 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005664 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003725 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004734 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003549 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004919 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003188 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.007702 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.012641 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003982 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004295 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004753 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007626 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004235 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008768 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003725 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003238 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004132 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008869 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011259 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003584 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005664 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003227 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003516 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010228 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014304 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.010452 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005704 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006669 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005469 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003793 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003793 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003244 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004723 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003244 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004723 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011621 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007205 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003580 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006734 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006034 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003527 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003440 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004141 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004368 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005034 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004496 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004597 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004183 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007865 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003975 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004004 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003220 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003468 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004034 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005382 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004221 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006643 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007809 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009492 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004037 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005503 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004126 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003317 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009247 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003355 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003320 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003792 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005246 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007205 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011621 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003580 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006734 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.006034 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003527 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003440 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004141 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004368 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005034 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004496 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004597 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004183 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007865 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003975 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.004004 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004034 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003220 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003468 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005382 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003792 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007809 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009492 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004126 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004221 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006643 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004037 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005503 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003317 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009247 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003355 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003320 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005246 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004631 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007000 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005220 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006574 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004631 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007000 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005220 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008869 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004235 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003584 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003141
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.693164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693157 18.861758
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.570476812473984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4285 %
Double Excitation Contribution (+/-): 0.1443 % / 0.4273 %
||T1||/||T2|| : 13.1898
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 | 19 | | 0.680770 |
| 7 3 | 1 1 | 22 | | 0.680770 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004896 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004896 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004514 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004816 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003138 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007144 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011202 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013913 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010996 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006770 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003378 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005087 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008348 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004913 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003392 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004853 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004770 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007833 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003571 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003120 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004514 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004816 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003138 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007144 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011202 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003392 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004853 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004770 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007833 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006588 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003063 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009191 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010996 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004686 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003120 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003571 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007945 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013913 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006770 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003378 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005087 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008348 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004913 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004170 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004170 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003733 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003733 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011342 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011342 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003671 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003671 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006757 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005786 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003255 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003082 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003560 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004861 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004388 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004427 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007668 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007668 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003446 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004330 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003156 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004253 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006407 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007914 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007509 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003066 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004620 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004525 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009438 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003426 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009438 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003426 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003507 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007314 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005334 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011342 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011342 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003671 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006757 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005786 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003255 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003082 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007668 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003560 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004861 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004388 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004427 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003671 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007668 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003446 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004330 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003156 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007914 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007509 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004525 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004253 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006407 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009438 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003426 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003066 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004620 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007314 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009438 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003426 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003507 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005334 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004816 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004816 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009191 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006588 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004686 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007945 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.003024
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.099496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5999697892 16.3260084485
2 0.9336154141 25.4049677384
3 1.0968788742 29.8475924785
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.663663879796076
@@ 6 2 -107.330018254867298
@@ 6 3 -107.166754794771450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9478 %
Double Excitation Contribution : 5.0522 %
||T1||/||T2|| : 4.3351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.963466 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049997 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.123358 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.080962 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0231 %
Double Excitation Contribution : 4.9769 %
||T1||/||T2|| : 4.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.971165 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077614 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081323 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3027 %
Double Excitation Contribution : 5.6973 %
||T1||/||T2|| : 4.0684
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 | 10 | | 0.967058 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.064508 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.077161 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060305 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052793 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.095154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.096879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599969 16.325975
2 0.933615 25.404952
3 1.096880 29.847623
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.166753671315661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9478 %
Double Excitation Contribution : 5.0522 %
||T1||/||T2|| : 4.3351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.963466 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049997 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.123358 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.080962 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0231 %
Double Excitation Contribution : 4.9769 %
||T1||/||T2|| : 4.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.971165 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077614 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081323 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3027 %
Double Excitation Contribution : 5.6973 %
||T1||/||T2|| : 4.0684
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 | 10 | | 0.967058 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.064508 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.077161 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060305 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052793 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.095154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
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= 0.933615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599943 16.325267
2 0.933625 25.405218
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.330009055142654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9834 %
Double Excitation Contribution : 5.0166 %
||T1||/||T2|| : 4.3513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.963654 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049915 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.122758 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.080510 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0575 %
Double Excitation Contribution : 4.9425 %
||T1||/||T2|| : 4.3855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.971351 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077226 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.080877 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066353 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065631 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044463
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599911 16.324411
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.663722581303858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0453 %
Double Excitation Contribution : 4.9547 %
||T1||/||T2|| : 4.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.963981 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049759 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.121714 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.079734 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044518
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.085480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5366638768 14.6033669427
2 0.9185952096 24.9962471821
3 1.0835372134 29.4845474186
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.726969792219265
@@ 6 2 -107.345038459391702
@@ 6 3 -107.180096455639585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9453 %
Double Excitation Contribution (+/-): 0.2092 % / 0.8455 %
||T1||/||T2|| : 9.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.978892 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023036 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043268 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022941 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7225 %
Double Excitation Contribution (+/-): 0.1866 % / 1.0909 %
||T1||/||T2|| : 8.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.983707 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040224 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.040128 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.024682 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3835 %
Double Excitation Contribution (+/-): 0.2782 % / 1.3383 %
||T1||/||T2|| : 7.8014
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 | 10 | | 0.983241 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037530 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.040530 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032217 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026853 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.034146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.083537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536662 14.603320
2 0.918593 24.996200
3 1.083536 29.484506
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.180097990057362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9453 %
Double Excitation Contribution (+/-): 0.2092 % / 0.8455 %
||T1||/||T2|| : 9.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.978892 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023036 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043268 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022941 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7225 %
Double Excitation Contribution (+/-): 0.1866 % / 1.0909 %
||T1||/||T2|| : 8.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.983707 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040224 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.040128 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.024682 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3835 %
Double Excitation Contribution (+/-): 0.2782 % / 1.3383 %
||T1||/||T2|| : 7.8014
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 | 10 | | 0.983241 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037530 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.040530 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032216 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026853 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.034146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
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= 0.918593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536662 14.603313
2 0.918600 24.996373
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.345033838665074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9516 %
Double Excitation Contribution (+/-): 0.2079 % / 0.8404 %
||T1||/||T2|| : 9.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.978937 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022928 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043060 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022903 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025088 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7306 %
Double Excitation Contribution (+/-): 0.1852 % / 1.0841 %
||T1||/||T2|| : 8.8192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.983767 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040041 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039931 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.024582 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022533
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536679 14.603778
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.726954699311634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9644 %
Double Excitation Contribution (+/-): 0.2055 % / 0.8301 %
||T1||/||T2|| : 9.7757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.979024 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022714 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042624 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022818 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024932 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020353
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.099496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5999697892 16.3260084485
2 0.9336154141 25.4049677384
3 1.0968788742 29.8475924785
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.663663879796061
@@ 7 2 -107.330018254867284
@@ 7 3 -107.166754794771464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9478 %
Double Excitation Contribution : 5.0522 %
||T1||/||T2|| : 4.3351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.963466 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.123358 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.080962 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049997 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0231 %
Double Excitation Contribution : 4.9769 %
||T1||/||T2|| : 4.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.971165 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077614 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081323 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3027 %
Double Excitation Contribution : 5.6973 %
||T1||/||T2|| : 4.0684
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 | 11 | | 0.967058 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.064508 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.077161 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052793 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060305 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.095154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.096879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599969 16.325975
2 0.933615 25.404952
3 1.096880 29.847623
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.166753671315675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9478 %
Double Excitation Contribution : 5.0522 %
||T1||/||T2|| : 4.3351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.963466 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.123358 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.080962 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049997 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0231 %
Double Excitation Contribution : 4.9769 %
||T1||/||T2|| : 4.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.971165 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077614 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081323 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3027 %
Double Excitation Contribution : 5.6973 %
||T1||/||T2|| : 4.0684
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 | 11 | | 0.967058 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.064508 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.077161 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052793 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060305 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.095154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047738
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= 0.933615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599943 16.325267
2 0.933625 25.405218
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.330009055142639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9834 %
Double Excitation Contribution : 5.0166 %
||T1||/||T2|| : 4.3513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.963654 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.122758 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.080510 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049915 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0575 %
Double Excitation Contribution : 4.9425 %
||T1||/||T2|| : 4.3855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.971351 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077226 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.080877 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066353 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065631 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044463
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599911 16.324411
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.663722581303858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0453 %
Double Excitation Contribution : 4.9547 %
||T1||/||T2|| : 4.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.963981 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.121714 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.079734 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049759 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194982
Printed all double excitations greater than 0.044518
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.085480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5366638768 14.6033669427
2 0.9185952096 24.9962471821
3 1.0835372134 29.4845474186
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.726969792219251
@@ 7 2 -107.345038459391674
@@ 7 3 -107.180096455639585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9453 %
Double Excitation Contribution (+/-): 0.2092 % / 0.8455 %
||T1||/||T2|| : 9.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.978892 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022941 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023036 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023913 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043268 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7225 %
Double Excitation Contribution (+/-): 0.1866 % / 1.0909 %
||T1||/||T2|| : 8.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.983707 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040224 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.040128 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.024682 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3835 %
Double Excitation Contribution (+/-): 0.2782 % / 1.3383 %
||T1||/||T2|| : 7.8014
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 | 11 | | 0.983241 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037530 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.040530 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026853 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032217 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.034146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.083537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536662 14.603320
2 0.918593 24.996200
3 1.083536 29.484506
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.180097990057376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9453 %
Double Excitation Contribution (+/-): 0.2092 % / 0.8455 %
||T1||/||T2|| : 9.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.978892 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022941 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023036 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023913 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043268 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7225 %
Double Excitation Contribution (+/-): 0.1866 % / 1.0909 %
||T1||/||T2|| : 8.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.983707 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040224 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.040128 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.024682 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3835 %
Double Excitation Contribution (+/-): 0.2782 % / 1.3383 %
||T1||/||T2|| : 7.8014
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 | 11 | | 0.983241 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037530 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.040530 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026853 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032216 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.034146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
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= 0.918593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536662 14.603313
2 0.918600 24.996373
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.345033838665046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9516 %
Double Excitation Contribution (+/-): 0.2079 % / 0.8404 %
||T1||/||T2|| : 9.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.978937 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022903 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022928 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023783 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043060 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7306 %
Double Excitation Contribution (+/-): 0.1852 % / 1.0841 %
||T1||/||T2|| : 8.8192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.983767 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040041 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039931 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.024582 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022533
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536679 14.603778
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.726954699311619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9644 %
Double Excitation Contribution (+/-): 0.2055 % / 0.8301 %
||T1||/||T2|| : 9.7757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.979024 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022818 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022714 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023517 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042624 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020353
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
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= 1.346083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7719241052 21.0051234068
2 0.7754152944 21.1001234978
3 1.2583098396 34.2403525016
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.491709563827598
@@ 8 2 -107.488218374616224
@@ 8 3 -107.005323829364386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7193 %
Double Excitation Contribution : 2.2807 %
||T1||/||T2|| : 6.5457
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 | 7 | | 0.689202 |
| 7 2 | 1 1 | 4 | | -0.689202 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.030443 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.030443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1066 %
Double Excitation Contribution : 3.8934 %
||T1||/||T2|| : 4.9683
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 | 7 | | 0.685486 |
| 7 2 | 1 1 | 4 | | 0.685486 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081606 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0127 %
Double Excitation Contribution : 99.9873 %
||T1||/||T2|| : 0.0113
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 | 7 | | 0.006169 |
| 6 3 | 2 1 | 8 | | 0.005042 |
| 7 2 | 1 1 | 4 | | -0.006169 |
| 7 2 | 2 1 | 5 | | -0.005042 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.662270 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.662270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.002254
Printed all double excitations greater than 0.199987
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.258310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771976 21.006530
2 0.775545 21.103664
3 1.260483 34.299494
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.260483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771975 21.006507
2 0.775543 21.103590
3 1.260432 34.298112
Converged root to diff. 0.000051 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.003201193446074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7250 %
Double Excitation Contribution : 2.2750 %
||T1||/||T2|| : 6.5540
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 | 7 | | 0.689224 |
| 7 2 | 1 1 | 4 | | -0.689224 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.030360 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.030360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1295 %
Double Excitation Contribution : 3.8705 %
||T1||/||T2|| : 4.9836
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 | 7 | | 0.685568 |
| 7 2 | 1 1 | 4 | | 0.685568 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081112 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0129 %
Double Excitation Contribution : 99.9871 %
||T1||/||T2|| : 0.0114
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 | 7 | | 0.006027 |
| 6 3 | 2 1 | 8 | | 0.005320 |
| 7 2 | 1 1 | 4 | | -0.006027 |
| 7 2 | 2 1 | 5 | | -0.005320 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.661883 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.661883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.002274
Printed all double excitations greater than 0.199987
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= 0.775543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.772245 21.013859
2 0.776141 21.119884
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= 0.776141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.772245 21.013854
2 0.776141 21.119869
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.487492738911996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7516 %
Double Excitation Contribution : 2.2484 %
||T1||/||T2|| : 6.5936
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 | 7 | | 0.689323 |
| 7 2 | 1 1 | 4 | | -0.689323 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006365 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006365 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006079 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006079 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.013543 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.010435 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009511 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.016120 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013130 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.008658 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.008616 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.010580 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.008616 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.013543 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.010435 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.016120 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009511 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013130 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.010580 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.008658 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006070 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.009027 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006070 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.009027 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.007394 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.007394 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022569 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022569 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | -0.006338 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.013240 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.012302 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008238 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.015615 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.009678 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010011 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009100 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.009314 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.008058 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | -0.006338 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.015615 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | -0.008212 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | 0.009367 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007920 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006577 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.010624 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.010624 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007920 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.019003 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | -0.006796 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | 0.006587 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.019003 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | 0.006796 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.011156 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022569 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022569 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | -0.006338 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | 0.006338 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.013240 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.012302 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008238 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.009678 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010011 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009100 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.009314 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.008058 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.015615 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.015615 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | 0.008212 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | -0.009367 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007920 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006577 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007920 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | -0.006587 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.019003 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | -0.006796 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.010624 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.010624 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.019003 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | -0.006796 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.011156 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | 0.007352 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.013543 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.022273 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.008509 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013130 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.008614 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.026321 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006612 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.014937 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.010435 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.008425 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.022020 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.012523 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013398 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.010544 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.029970 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.015119 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006453 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.011400 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015705 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.010435 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.008425 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | -0.007352 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.022273 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.008509 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029970 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.013543 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.015119 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.026321 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006612 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.022020 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015705 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013398 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.010544 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006453 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.011400 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013130 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.012523 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.008614 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.014937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.005998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2309 %
Double Excitation Contribution : 3.7691 %
||T1||/||T2|| : 5.0529
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 | 7 | | 0.685936 |
| 7 2 | 1 1 | 4 | | 0.685936 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078929 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038828
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.772245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.772246 21.013891
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.491387345362583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7516 %
Double Excitation Contribution : 2.2484 %
||T1||/||T2|| : 6.5936
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 | 7 | | 0.689323 |
| 7 2 | 1 1 | 4 | | -0.689323 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006365 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006365 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006079 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006079 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.013543 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.010435 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009511 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.016120 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013130 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.008658 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.008616 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.010580 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.008616 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.013543 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.010435 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.016120 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009511 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013130 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.010580 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.008658 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006070 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.009027 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006070 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.009027 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.007394 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.007394 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022569 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022569 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | -0.006338 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.013240 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.012302 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008238 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.015615 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.009678 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010011 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009100 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.009314 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.008058 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | -0.006338 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.015615 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | -0.008212 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | 0.009367 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007920 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006577 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.010624 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.010624 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007920 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.019003 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | -0.006796 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | 0.006587 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.019003 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | 0.006796 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.011156 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022569 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022569 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | -0.006338 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | 0.006338 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.013240 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.012302 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008238 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.009678 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010011 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009100 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.009314 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.008058 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.015615 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.015615 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | 0.008212 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | -0.009367 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007920 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006577 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007920 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | -0.006587 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.019003 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | -0.006796 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.010624 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.010624 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.019003 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | -0.006796 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.011156 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | 0.007352 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.013543 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.022273 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.008509 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013130 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.008614 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.026321 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006612 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.014937 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.010435 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.008425 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.022020 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.012523 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013398 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.010544 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.029970 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.015119 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006453 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.011400 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015705 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.010435 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.008425 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | -0.007352 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.022273 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.008509 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029970 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.013543 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.015119 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.026321 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006612 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.022020 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015705 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013398 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.010544 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006453 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.011400 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013130 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.012523 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.008614 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.014937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.005998
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.173589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7361166116 20.0307519425
2 0.7635043464 20.7760101162
3 1.1010291394 29.9605269398
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.527517057367504
@@ 8 2 -107.500129322590325
@@ 8 3 -107.162604529558209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3762 %
Double Excitation Contribution (+/-): 0.1239 % / 0.4998 %
||T1||/||T2|| : 12.6219
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 | 7 | | 0.690768 |
| 7 2 | 1 1 | 4 | | 0.690768 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003359 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003359 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003179 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003179 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004931 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004469 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006027 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004040 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003988 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005139 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004040 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004931 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008987 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006027 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004469 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004268 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003988 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005139 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003250 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003250 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003813 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003813 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011650 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007226 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006785 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006053 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003550 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003444 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004143 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007883 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004396 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005053 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004506 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004639 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004185 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003582 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004016 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004046 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003231 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003469 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005387 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003794 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004043 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004228 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006659 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007940 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009583 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004071 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005523 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004134 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009266 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003360 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003322 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003322 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005249 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007226 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011650 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003582 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006785 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006053 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003550 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003444 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004143 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004396 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005053 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004506 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004639 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004185 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007883 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004016 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004046 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004043 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003231 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003322 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007940 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009583 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004134 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009266 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003360 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004071 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005523 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003469 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005387 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004228 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006659 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003794 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003322 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005249 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003564 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004639 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007018 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003189 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010984 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004202 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006587 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.004009 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004320 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007848 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012821 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004778 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007657 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005237 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003240 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004134 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010590 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004200 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006708 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005479 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004781 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014878 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005760 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005714 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007862 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005237 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003240 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004134 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004781 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003564 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008987 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010984 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004202 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014878 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004639 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007018 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003189 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005760 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007848 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012821 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010590 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004268 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007862 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006708 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005479 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005714 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006587 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004200 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.004009 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004320 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004778 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8348 %
Double Excitation Contribution (+/-): 0.1576 % / 1.0076 %
||T1||/||T2|| : 9.2098
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 | 7 | | -0.692615 |
| 7 2 | 1 1 | 4 | | 0.692615 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042283 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5630 %
Double Excitation Contribution (+/-): 0.5577 % / 97.8793 %
||T1||/||T2|| : 0.1260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.095427 |
| 8 1 | 1 3 | 3 | | -0.080370 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.676852 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.676852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.025004
Printed all double excitations greater than 0.198431
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736143 20.031466
2 0.763607 20.778791
3 1.102385 29.997429
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.102385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736143 20.031469
2 0.763606 20.778777
3 1.102361 29.996769
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.161272664745155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3774 %
Double Excitation Contribution (+/-): 0.1236 % / 0.4989 %
||T1||/||T2|| : 12.6344
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 | 7 | | 0.690778 |
| 7 2 | 1 1 | 4 | | 0.690778 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003357 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003357 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003179 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003179 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004928 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004468 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006025 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004041 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003986 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005139 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004041 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004928 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008966 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006025 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004468 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004262 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003986 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005139 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003249 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003249 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003810 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003810 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011644 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007221 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006776 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006051 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003546 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003443 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004143 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007880 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004391 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005048 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004504 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004632 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004184 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003583 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004010 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004039 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003230 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003468 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005386 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003793 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004041 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004226 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006657 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007918 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009568 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004066 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005520 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004132 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009262 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003359 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003322 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003320 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005249 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007221 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011644 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003583 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006776 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006051 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003546 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003443 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004143 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004391 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005048 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004504 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004632 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004184 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007880 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004010 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004039 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004041 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003230 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003320 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007918 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009568 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004132 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009262 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003359 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004066 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005520 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003468 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005386 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004226 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006657 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003793 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003322 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005249 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003562 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004637 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007015 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003188 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010959 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004202 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006585 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.004003 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004314 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007824 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012795 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004774 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007651 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005234 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003239 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004133 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010571 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004194 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006700 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005476 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004771 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014850 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005760 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005713 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007855 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005234 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003239 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004133 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004771 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003562 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008966 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010959 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004202 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014850 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004637 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007015 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003188 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005760 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007824 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012795 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010571 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004262 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007855 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006700 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005476 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005713 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006585 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004194 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.004003 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004314 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004774 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.003156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8400 %
Double Excitation Contribution (+/-): 0.1571 % / 1.0029 %
||T1||/||T2|| : 9.2307
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 | 7 | | -0.692635 |
| 7 2 | 1 1 | 4 | | 0.692635 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042091 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5705 %
Double Excitation Contribution (+/-): 0.5566 % / 97.8729 %
||T1||/||T2|| : 0.1263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.095706 |
| 8 1 | 1 3 | 3 | | -0.080494 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.676767 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.676767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.025064
Printed all double excitations greater than 0.198423
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= 0.763606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736261 20.034682
2 0.764031 20.790328
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= 0.764031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736261 20.034683
2 0.764030 20.790324
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.499603279957213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.1222 % / 0.4948 %
||T1||/||T2|| : 12.6911
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 | 7 | | 0.690800 |
| 7 2 | 1 1 | 4 | | 0.690800 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003346 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003346 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003175 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003175 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004921 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004468 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006020 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004042 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003980 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005137 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004042 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004921 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008871 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006020 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004468 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004241 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003980 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005137 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003244 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003244 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003793 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003793 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011624 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007209 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006736 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006036 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003528 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003441 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004140 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007866 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004369 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005039 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004498 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004599 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004183 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003578 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003978 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004005 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003221 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003468 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005382 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003792 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004034 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004221 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006643 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007811 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009494 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004039 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005503 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004128 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009248 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003355 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003321 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003318 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005246 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007209 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011624 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003578 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006736 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006036 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003528 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003441 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004140 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004369 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005039 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004498 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004599 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004183 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007866 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003978 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004005 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004034 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003221 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003318 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007811 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009494 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004128 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009248 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003355 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004039 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005503 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003468 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005382 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004221 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006643 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003792 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003321 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005246 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003550 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004633 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007001 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003190 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010848 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004207 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006575 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003984 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004296 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007707 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012651 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004756 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007628 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005220 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003240 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004133 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010461 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004178 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006669 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005471 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004738 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014727 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005763 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005706 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007828 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005220 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003240 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004133 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004738 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003550 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008871 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010848 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004207 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014727 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004633 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007001 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003190 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005763 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007707 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012651 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010461 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004241 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007828 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006669 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005471 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005706 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006575 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004178 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003984 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004296 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004756 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8614 %
Double Excitation Contribution (+/-): 0.1553 % / 0.9833 %
||T1||/||T2|| : 9.3183
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 | 7 | | -0.692714 |
| 7 2 | 1 1 | 4 | | 0.692714 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041277 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021341
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.736261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736260 20.034656
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.527373589925716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.1222 % / 0.4948 %
||T1||/||T2|| : 12.6911
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 | 7 | | 0.690800 |
| 7 2 | 1 1 | 4 | | 0.690800 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003346 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003346 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003175 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003175 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004921 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004468 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006020 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004042 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003980 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005137 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004042 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004921 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008871 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006020 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004468 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004241 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003980 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005137 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003244 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003244 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003793 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003793 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011624 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007209 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006736 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006036 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003528 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003441 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004140 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007866 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004369 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005039 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004498 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004599 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004183 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003578 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003978 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004005 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003221 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003468 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005382 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003792 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004034 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004221 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006643 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007811 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009494 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004039 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005503 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004128 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009248 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003355 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003321 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003318 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005246 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007209 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011624 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003578 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006736 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006036 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003528 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003441 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004140 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004369 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005039 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004498 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004599 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004183 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007866 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003978 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004005 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004034 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003221 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003318 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007811 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009494 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004128 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009248 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003355 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004039 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005503 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003468 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005382 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004221 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006643 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003792 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003321 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005246 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003550 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004633 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007001 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003190 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010848 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004207 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006575 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003984 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004296 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007707 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012651 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004756 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007628 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005220 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003240 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004133 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010461 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004178 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006669 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005471 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004738 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014727 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005763 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005706 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007828 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005220 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003240 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004133 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004738 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003550 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008871 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010848 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004207 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014727 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004633 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007001 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003190 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005763 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007707 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012651 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010461 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004241 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007828 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006669 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005471 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005706 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006575 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004178 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003984 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004296 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004756 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003142
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.0082895335
Total MP2 energy: -108.2440862020
Total CC2 energy: -108.2449075279
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9095116 | 24.74907 | 199614.718 | 97.31 |
| ^1Ag | 2 | 0.9773971 | 26.59633 | 214513.877 | 96.35 |
| ^1Ag | 3 | 1.1036254 | 30.03118 | 242217.781 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8103689 | 22.05126 | 177855.413 | 99.57 |
| ^3Ag | 2 | 0.9597105 | 26.11505 | 210632.116 | 98.73 |
| ^3Ag | 3 | 1.0143768 | 27.60260 | 222629.968 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6567010 | 17.86974 | 144129.203 | 96.96 |
| ^1B3u | 2 | 0.9341616 | 25.41983 | 205024.777 | 97.30 |
| ^1B3u | 3 | 1.1748626 | 31.96964 | 257852.530 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5497104 | 14.95838 | 120647.484 | 99.33 |
| ^3B3u | 2 | 0.9055129 | 24.64026 | 198737.103 | 99.21 |
| ^3B3u | 3 | 1.1520774 | 31.34962 | 252851.770 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6567010 | 17.86974 | 144129.203 | 96.96 |
| ^1B2u | 2 | 0.9341616 | 25.41983 | 205024.777 | 97.30 |
| ^1B2u | 3 | 1.1748626 | 31.96964 | 257852.530 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5497104 | 14.95838 | 120647.484 | 99.33 |
| ^3B2u | 2 | 0.9055129 | 24.64026 | 198737.103 | 99.21 |
| ^3B2u | 3 | 1.1520774 | 31.34962 | 252851.770 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1252968 | 30.62088 | 246974.098 | 98.12 |
| ^1B1g | 2 | 1.1295708 | 30.73718 | 247912.130 | 98.22 |
| ^1B1g | 3 | 1.7874031 | 48.63771 | 392289.644 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1020679 | 29.98879 | 241875.936 | 99.50 |
| ^3B1g | 2 | 1.1308107 | 30.77093 | 248184.267 | 99.44 |
| ^3B1g | 3 | 1.7717411 | 48.21153 | 388852.227 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7847765 | 21.35485 | 172238.527 | 98.14 |
| ^1B1u | 2 | 0.8679662 | 23.61856 | 190496.571 | 97.18 |
| ^1B1u | 3 | 0.9296225 | 25.29632 | 204028.557 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6974852 | 18.97954 | 153080.307 | 99.59 |
| ^3B1u | 2 | 0.7395042 | 20.12293 | 162302.413 | 99.56 |
| ^3B1u | 3 | 0.8087768 | 22.00793 | 177505.978 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6034650 | 16.42112 | 132445.267 | 97.11 |
| ^1B2g | 2 | 0.9387602 | 25.54497 | 206034.056 | 97.32 |
| ^1B2g | 3 | 1.1086723 | 30.16851 | 243325.444 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5385287 | 14.65411 | 118193.392 | 99.30 |
| ^3B2g | 2 | 0.9236616 | 25.13411 | 202720.291 | 99.25 |
| ^3B2g | 3 | 1.0936368 | 29.75937 | 240025.540 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6034650 | 16.42112 | 132445.267 | 97.11 |
| ^1B3g | 2 | 0.9387602 | 25.54497 | 206034.056 | 97.32 |
| ^1B3g | 3 | 1.1086723 | 30.16851 | 243325.444 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5385287 | 14.65411 | 118193.392 | 99.30 |
| ^3B3g | 2 | 0.9236616 | 25.13411 | 202720.291 | 99.25 |
| ^3B3g | 3 | 1.0936368 | 29.75937 | 240025.540 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7757811 | 21.11008 | 170264.259 | 98.48 |
| ^1Au | 2 | 0.7847766 | 21.35486 | 172238.559 | 98.14 |
| ^1Au | 3 | 1.5255348 | 41.51191 | 334816.184 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7395049 | 20.12295 | 162302.569 | 99.56 |
| ^3Au | 2 | 0.7740950 | 21.06420 | 169894.215 | 99.41 |
| ^3Au | 3 | 1.4974193 | 40.74685 | 328645.542 | 99.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.3353959408
2 ^1Ag -107.2675103802
3 ^1Ag -107.1412821046
1 ^3Ag -107.4345386330
2 ^3Ag -107.2851969856
3 ^3Ag -107.2305307449
1 ^1B3u -107.5882065516
2 ^1B3u -107.3107459011
3 ^1B3u -107.0700449451
1 ^3B3u -107.6951971378
2 ^3B3u -107.3393946490
3 ^3B3u -107.0928300828
1 ^1B2u -107.5882065516
2 ^1B2u -107.3107459011
3 ^1B2u -107.0700449451
1 ^3B2u -107.6951971378
2 ^3B2u -107.3393946490
3 ^3B2u -107.0928300828
1 ^1B1g -107.1196107267
2 ^1B1g -107.1153367389
3 ^1B1g -106.4575043781
1 ^3B1g -107.1428396636
2 ^3B1g -107.1140967931
3 ^3B1g -106.4731664030
1 ^1B1u -107.4601310460
2 ^1B1u -107.3769412795
3 ^1B1u -107.3152850108
1 ^3B1u -107.5474223205
2 ^3B1u -107.5054033160
3 ^3B1u -107.4361307756
1 ^1B2g -107.6414424843
2 ^1B2g -107.3061472849
3 ^1B2g -107.1362352178
1 ^3B2g -107.7063788054
2 ^3B2g -107.3212459120
3 ^3B2g -107.1512706896
1 ^1B3g -107.6414424843
2 ^1B3g -107.3061472849
3 ^1B3g -107.1362352178
1 ^3B3g -107.7063788054
2 ^3B3g -107.3212459120
3 ^3B3g -107.1512706896
1 ^1Au -107.4691264773
2 ^1Au -107.4601309024
3 ^1Au -106.7193727312
1 ^3Au -107.5054026066
2 ^3Au -107.4708125181
3 ^3Au -106.7474882469
Total SCF energy: -108.0082895335
Total RSTAR energy: -108.2449075279
Total CCSD energy: -108.2585043786
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9032915 | 24.57981 | 198249.557 | 95.77 |
| ^1Ag | 2 | 0.9745424 | 26.51865 | 213887.326 | 95.07 |
| ^1Ag | 3 | 1.0944456 | 29.78138 | 240203.049 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8079239 | 21.98473 | 177318.797 | 99.34 |
| ^3Ag | 2 | 0.9576454 | 26.05886 | 210178.870 | 98.54 |
| ^3Ag | 3 | 1.0117701 | 27.53167 | 222057.877 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6497695 | 17.68113 | 142607.917 | 95.00 |
| ^1B3u | 2 | 0.9266248 | 25.21474 | 203370.632 | 95.80 |
| ^1B3u | 3 | 1.1655823 | 31.71711 | 255815.749 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5471786 | 14.88949 | 120091.826 | 99.07 |
| ^3B3u | 2 | 0.8987901 | 24.45732 | 197261.629 | 98.87 |
| ^3B3u | 3 | 1.1439885 | 31.12951 | 251076.458 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6497695 | 17.68113 | 142607.917 | 95.00 |
| ^1B2u | 2 | 0.9266248 | 25.21474 | 203370.632 | 95.80 |
| ^1B2u | 3 | 1.1655823 | 31.71711 | 255815.749 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5471786 | 14.88949 | 120091.826 | 99.07 |
| ^3B2u | 2 | 0.8987901 | 24.45732 | 197261.629 | 98.87 |
| ^3B2u | 3 | 1.1439885 | 31.12951 | 251076.458 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1140160 | 30.31392 | 244498.259 | 96.65 |
| ^1B1g | 2 | 1.1172846 | 30.40286 | 245215.617 | 96.59 |
| ^1B1g | 3 | 1.1766654 | 32.01869 | 258248.204 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0916649 | 29.70571 | 239592.742 | 99.11 |
| ^3B1g | 2 | 1.1184335 | 30.43412 | 245467.777 | 98.99 |
| ^3B1g | 3 | 1.1487064 | 31.25789 | 252111.908 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7782929 | 21.17843 | 170815.537 | 96.77 |
| ^1B1u | 2 | 0.8636336 | 23.50067 | 189545.666 | 95.82 |
| ^1B1u | 3 | 0.9250526 | 25.17196 | 203025.574 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6929294 | 18.85557 | 152080.420 | 99.48 |
| ^3B1u | 2 | 0.7365581 | 20.04276 | 161655.807 | 99.44 |
| ^3B1u | 3 | 0.8054465 | 21.91731 | 176775.071 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5992781 | 16.30719 | 131526.336 | 95.68 |
| ^1B2g | 2 | 0.9329495 | 25.38685 | 204758.740 | 95.73 |
| ^1B2g | 3 | 1.0994959 | 29.91881 | 241311.463 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5362819 | 14.59297 | 117700.263 | 99.08 |
| ^3B2g | 2 | 0.9179471 | 24.97861 | 201466.104 | 98.89 |
| ^3B2g | 3 | 1.0854797 | 29.53740 | 238235.252 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5992781 | 16.30719 | 131526.336 | 95.68 |
| ^1B3g | 2 | 0.9329495 | 25.38685 | 204758.740 | 95.73 |
| ^1B3g | 3 | 1.0994959 | 29.91881 | 241311.463 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5362819 | 14.59297 | 117700.263 | 99.08 |
| ^3B3g | 2 | 0.9179471 | 24.97861 | 201466.104 | 98.89 |
| ^3B3g | 3 | 1.0854797 | 29.53740 | 238235.252 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7732618 | 21.04152 | 169711.337 | 97.93 |
| ^1Au | 2 | 0.7782929 | 21.17843 | 170815.537 | 96.77 |
| ^1Au | 3 | 1.3460830 | 36.62878 | 295431.078 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7365575 | 20.04275 | 161655.688 | 99.44 |
| ^3Au | 2 | 0.7664248 | 20.85548 | 168210.806 | 99.03 |
| ^3Au | 3 | 1.1735886 | 31.93497 | 257572.915 | 2.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.3552129258
2 ^1Ag -107.2839620043
3 ^1Ag -107.1640587472
1 ^3Ag -107.4505804855
2 ^3Ag -107.3008589766
3 ^3Ag -107.2467342375
1 ^1B3u -107.6087348923
2 ^1B3u -107.3318795903
3 ^1B3u -107.0929220532
1 ^3B3u -107.7113257536
2 ^3B3u -107.3597142551
3 ^3B3u -107.1145158514
1 ^1B2u -107.6087348923
2 ^1B2u -107.3318795903
3 ^1B2u -107.0929220532
1 ^3B2u -107.7113257536
2 ^3B2u -107.3597142551
3 ^3B2u -107.1145158514
1 ^1B1g -107.1444883306
2 ^1B1g -107.1412198100
3 ^1B1g -107.0818389741
1 ^3B1g -107.1668395136
2 ^3B1g -107.1400708839
3 ^3B1g -107.1097979924
1 ^1B1u -107.4802115182
2 ^1B1u -107.3948707701
3 ^1B1u -107.3334517918
1 ^3B1u -107.5655749947
2 ^3B1u -107.5219463216
3 ^3B1u -107.4530578840
1 ^1B2g -107.6592262907
2 ^1B2g -107.3255549036
3 ^1B2g -107.1590084407
1 ^3B2g -107.7222225183
2 ^3B2g -107.3405572589
3 ^3B2g -107.1730246908
1 ^1B3g -107.6592262907
2 ^1B3g -107.3255549036
3 ^1B3g -107.1590084407
1 ^3B3g -107.7222225183
2 ^3B3g -107.3405572589
3 ^3B3g -107.1730246908
1 ^1Au -107.4852426223
2 ^1Au -107.4802115180
3 ^1Au -106.9124213328
1 ^3Au -107.5219468620
2 ^3Au -107.4920795471
3 ^3Au -107.0849158134
Total SCF energy: -108.0082895335
Total RSTAR energy: -108.2585043786
Total CC3 energy: -108.2636336690
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9035058 | 24.58564 | 198296.592 | 95.08 |
| ^1Ag | 2 | 0.9749536 | 26.52984 | 213977.582 | 93.99 |
| ^1Ag | 3 | 1.0931687 | 29.74663 | 239922.791 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8083834 | 21.99723 | 177419.641 | 99.26 |
| ^3Ag | 2 | 0.9586087 | 26.08507 | 210390.293 | 98.22 |
| ^3Ag | 3 | 1.0113167 | 27.51933 | 221958.356 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6497377 | 17.68026 | 142600.947 | 94.21 |
| ^1B3u | 2 | 0.9269823 | 25.22447 | 203449.087 | 95.11 |
| ^1B3u | 3 | 1.1627696 | 31.64057 | 255198.437 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5478868 | 14.90876 | 120247.246 | 98.96 |
| ^3B3u | 2 | 0.8993380 | 24.47223 | 197381.882 | 98.70 |
| ^3B3u | 3 | 1.1417189 | 31.06775 | 250578.341 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6497377 | 17.68026 | 142600.947 | 94.21 |
| ^1B2u | 2 | 0.9269823 | 25.22447 | 203449.087 | 95.11 |
| ^1B2u | 3 | 1.1627696 | 31.64057 | 255198.437 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5478868 | 14.90876 | 120247.246 | 98.96 |
| ^3B2u | 2 | 0.8993380 | 24.47223 | 197381.882 | 98.70 |
| ^3B2u | 3 | 1.1417189 | 31.06775 | 250578.341 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1033831 | 30.02458 | 242164.605 | 0.59 |
| ^1B1g | 2 | 1.1118702 | 30.25553 | 244027.295 | 96.11 |
| ^1B1g | 3 | 1.1151742 | 30.34543 | 244752.449 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0744374 | 29.23693 | 235811.753 | 0.06 |
| ^3B1g | 2 | 1.0897870 | 29.65461 | 239180.594 | 98.98 |
| ^3B1g | 3 | 1.1162533 | 30.37480 | 244989.287 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7761407 | 21.11986 | 170343.196 | 96.23 |
| ^1B1u | 2 | 0.8631413 | 23.48727 | 189437.624 | 95.18 |
| ^1B1u | 3 | 0.9214915 | 25.07506 | 202243.999 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6931569 | 18.86176 | 152130.344 | 99.43 |
| ^3B1u | 2 | 0.7362727 | 20.03500 | 161593.172 | 99.38 |
| ^3B1u | 3 | 0.8054618 | 21.91773 | 176778.427 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5999111 | 16.32441 | 131665.264 | 95.05 |
| ^1B2g | 2 | 0.9336246 | 25.40522 | 204906.916 | 95.06 |
| ^1B2g | 3 | 1.0968800 | 29.84762 | 240737.331 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5366790 | 14.60378 | 117787.418 | 98.96 |
| ^3B2g | 2 | 0.9185998 | 24.99637 | 201609.357 | 98.73 |
| ^3B2g | 3 | 1.0835357 | 29.48451 | 237808.592 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5999111 | 16.32441 | 131665.264 | 95.05 |
| ^1B3g | 2 | 0.9336246 | 25.40522 | 204906.916 | 95.06 |
| ^1B3g | 3 | 1.0968800 | 29.84762 | 240737.331 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5366790 | 14.60378 | 117787.418 | 98.96 |
| ^3B3g | 2 | 0.9185998 | 24.99637 | 201609.357 | 98.73 |
| ^3B3g | 3 | 1.0835357 | 29.48451 | 237808.592 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7722463 | 21.01389 | 169488.476 | 97.75 |
| ^1Au | 2 | 0.7761409 | 21.11987 | 170343.243 | 96.23 |
| ^1Au | 3 | 1.2604325 | 34.29811 | 276632.950 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7362601 | 20.03466 | 161590.408 | 99.38 |
| ^3Au | 2 | 0.7640304 | 20.79032 | 167685.286 | 98.86 |
| ^3Au | 3 | 1.1023610 | 29.99677 | 241940.273 | 1.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.3601279101
2 ^1Ag -107.2886800616
3 ^1Ag -107.1704649901
1 ^3Ag -107.4552502955
2 ^3Ag -107.3050249525
3 ^3Ag -107.2523169792
1 ^1B3u -107.6138959416
2 ^1B3u -107.3366514143
3 ^1B3u -107.1008640218
1 ^3B3u -107.7157468978
2 ^3B3u -107.3642956328
3 ^3B3u -107.1219147300
1 ^1B2u -107.6138959416
2 ^1B2u -107.3366514143
3 ^1B2u -107.1008640218
1 ^3B2u -107.7157468978
2 ^3B2u -107.3642956328
3 ^3B2u -107.1219147300
1 ^1B1g -107.1602505310
2 ^1B1g -107.1517634927
3 ^1B1g -107.1484594453
1 ^3B1g -107.1891962543
2 ^3B1g -107.1738466885
3 ^3B1g -107.1473803346
1 ^1B1u -107.4874929544
2 ^1B1u -107.4004923354
3 ^1B1u -107.3421421962
1 ^3B1u -107.5704768125
2 ^3B1u -107.5273609971
3 ^3B1u -107.4581718848
1 ^1B2g -107.6637225813
2 ^1B2g -107.3300090551
3 ^1B2g -107.1667536713
1 ^3B2g -107.7269546993
2 ^3B2g -107.3450338387
3 ^3B2g -107.1800979901
1 ^1B3g -107.6637225813
2 ^1B3g -107.3300090551
3 ^1B3g -107.1667536713
1 ^3B3g -107.7269546993
2 ^3B3g -107.3450338387
3 ^3B3g -107.1800979901
1 ^1Au -107.4913873454
2 ^1Au -107.4874927389
3 ^1Au -107.0032011934
1 ^3Au -107.5273735899
2 ^3Au -107.4996032800
3 ^3Au -107.1612726647
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1102.567 223.629
Date and time (Linux) : Wed Oct 9 08:29:35 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 23 seconds
Total wall time used in DALTON: 3 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 08:29:35 2019
Host name : nazare079.cluster
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