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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-14.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:58:26 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
F / 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 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _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: F _2 F _1 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.213693 0.000000 1.000000 0.000000
IC 5.213693 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 96933.02 MHz ( 3.233338 cm-1)
@ Nuclear repulsion energy : 57.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.496021 -2.263869 -0.629950
Huckel EHT eigenvalues for symmetry : 2
-0.964625
Huckel EHT eigenvalues for symmetry : 3
-0.964625
Huckel EHT eigenvalues for symmetry : 5
-26.453360 -1.260442 -0.266759
Huckel EHT eigenvalues for symmetry : 6
-0.495375
Huckel EHT eigenvalues for symmetry : 7
-0.495375
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:58:26 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -195.970064016 5.84D+00 -1.96D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959548
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -196.944715307 1.34D+00 -9.75D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948722
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.016672794 4.64D-01 -7.20D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.963609
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.024019832 5.38D-02 -7.35D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959298
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -197.024211202 6.34D-03 -1.91D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959663
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -197.024213310 7.07D-04 -2.11D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959619
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.024213340 8.22D-05 -3.07D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959622
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -197.024213341 2.26D-06 -2.18D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959621
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -197.024213341 2.95D-07 -2.84D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.024213340595 2.95D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.40895921 -2.74543879 -1.05959339 1.14832378 1.52585731
3.28000880 5.07875715 7.77039962
2 B3u -1.28789061 1.17930448 3.58799581
3 B2u -1.28789061 1.17930448 3.58799581
4 B1g 3.28000880
5 B1u -26.39719132 -1.22517159 0.88302364 2.14291870 2.97712446
4.43558246 6.53904806 8.77983206
6 B2g -0.30645087 1.52983649 5.82423043
7 B3g -0.30645087 1.52983649 5.82423043
8 Au 4.43558246
E(LUMO) : 0.88302364 au (symmetry 5)
- E(HOMO) : -0.30645087 au (symmetry 6)
------------------------------------------
gap : 1.18947452 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.027 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.024213340595
@ Nuclear repulsion: 57.857142857143
@ Electronic energy: -254.881356197738
@ Final gradient norm: 0.000000295121
Date and time (Linux) : Wed Oct 9 09:58:26 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7073 -0.0230 -0.0100 0.1453 0.3674 -0.0000 0.2695
2 F :s 0.0068 0.6473 0.2274 0.5093 1.5680 -0.0000 0.5634
3 F :s -0.0023 -0.2288 0.2327 -0.2715 -1.9335 0.0000 -0.7212
4 F :pz -0.0042 -0.4032 0.6607 -0.4900 0.4391 0.0000 -0.3593
5 F :pz 0.0030 0.1671 -0.1419 1.2966 -0.3569 -0.0000 0.7139
6 F :dxx -0.0011 -0.0102 0.0080 0.0066 0.0843 0.3227 0.3547
7 F :dyy -0.0011 -0.0102 0.0080 0.0066 0.0843 -0.3227 0.3547
8 F :dzz -0.0005 0.0244 -0.0239 0.0398 0.1057 0.0000 -0.3528
Orbital 8
1 F :s 0.5511
2 F :s 3.3391
3 F :s -1.2925
4 F :pz -0.1480
5 F :pz 0.1142
6 F :dxx -0.5062
7 F :dyy -0.5062
8 F :dzz -0.7074
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7108 -0.7956 0.4265
2 F :px -0.1466 0.9773 -0.2777
3 F :dxz -0.0483 0.0758 0.6023
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7108 -0.7956 0.4265
2 F :py -0.1466 0.9773 -0.2777
3 F :dyz -0.0483 0.0758 0.6023
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6454
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7097 -0.0038 -0.0598 0.2012 0.6754 -0.0000 -0.5232
2 F :s 0.0106 0.6258 0.1904 0.4668 2.7314 -0.0000 -2.0948
3 F :s -0.0061 0.1993 4.6469 -3.0229 -9.0297 0.0000 -0.6645
4 F :pz -0.0083 0.3321 0.0357 1.0697 -0.2277 -0.0000 2.0089
5 F :pz 0.0043 -0.0980 -2.6661 0.2609 2.9295 -0.0000 -0.1142
6 F :dxx -0.0009 0.0056 -0.0151 -0.0188 0.1407 -0.3954 0.3251
7 F :dyy -0.0009 0.0056 -0.0151 -0.0188 0.1407 0.3954 0.3251
8 F :dzz 0.0009 -0.0149 -0.0010 0.2051 -0.0309 0.0000 -0.6663
Orbital 8
1 F :s -0.1125
2 F :s 1.2652
3 F :s 3.8168
4 F :pz 0.8916
5 F :pz -1.8040
6 F :dxx -0.6393
7 F :dyy -0.6393
8 F :dzz -0.8351
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7943 0.9403 -0.5575
2 F :px 0.2461 -1.7718 -0.1510
3 F :dxz 0.0110 0.0501 1.1437
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7943 0.9403 -0.5575
2 F :py 0.2461 -1.7718 -0.1510
3 F :dyz 0.0110 0.0501 1.1437
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7908
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:58:26 2019
Host name : nazare014.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4090
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3972
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -197.3545591974277897
Iter. 1: Coupled cluster CC2 energy : -197.3544584670298150
Iter. 2: Coupled cluster CC2 energy : -197.3554349519543507
Iter. 3: Coupled cluster CC2 energy : -197.3555050505798363
Iter. 4: Coupled cluster CC2 energy : -197.3555030799477947
Iter. 5: Coupled cluster CC2 energy : -197.3555031535925366
Iter. 6: Coupled cluster CC2 energy : -197.3555031525090158
CC2 energy converged to within 0.10D-07 is -197.355503152509
Final 2-norm of the CC vector function: 4.68006876D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.0242133406
Total MP2 energy: -197.3545591974
Total CC2 energy: -197.3555031525
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3246898170 36.0466435687
2 1.4704227538 40.0122385059
3 1.6364939979 44.5312669353
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.030813335535697
@@ 1 2 -195.885080398665508
@@ 1 3 -195.719009154565754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9757 %
Double Excitation Contribution : 1.0243 %
||T1||/||T2|| : 9.8298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.701124 |
| 7 7 | 1 1 | 23 | | 0.701124 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.006958 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | -0.009431 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.006958 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | 0.009431 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | 0.013271 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | -0.007823 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | 0.007823 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | -0.013271 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.010454 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | 227 | -0.004247 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.010454 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | 270 | 0.004247 |
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.019829 |
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.004743 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.019829 |
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | 0.004743 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | -0.009366 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004637 |
| 5 2 6 1 | 3 2 1 2 | 15 4 | 409 | 0.004755 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004523 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.008792 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | 0.004630 |
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.006155 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | -0.008993 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.004449 |
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | 0.005901 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | -0.007174 |
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.004504 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | 0.007138 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | -0.010260 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.006714 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | 0.005407 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006137 |
| 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | -0.008508 |
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | -0.007209 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | 0.009366 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004637 |
| 5 3 7 1 | 3 2 1 2 | 16 4 | 614 | -0.004755 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | 0.008993 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.004449 |
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | -0.005901 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004523 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.008792 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | 0.004630 |
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.006155 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | 0.010260 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | 0.007174 |
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | -0.004504 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | 0.007138 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.006714 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | -0.005407 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006137 |
| 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | 0.008508 |
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | -0.007209 |
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | 0.004727 |
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | 0.004276 |
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | -0.004727 |
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | -0.004276 |
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | 0.005832 |
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | -0.005832 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 825 | -0.006343 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | 0.009530 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008366 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.014335 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | 852 | 0.006343 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | -0.009530 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008366 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | 0.014335 |
| 2 5 6 1 | 1 1 1 1 | 22 1 | 978 | -0.004573 |
| 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | 0.007333 |
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | -0.005569 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | -0.011519 |
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | 0.004352 |
| 3 5 7 1 | 1 1 1 1 | 24 1 | 1023 | 0.004573 |
| 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | -0.007333 |
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | 0.005569 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.011519 |
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | -0.004352 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.015845 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | -0.012848 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | -0.010912 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.020010 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | -0.015223 |
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.015845 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | 0.012848 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.020010 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | 0.015223 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | 0.010912 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.008501 |
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.004274 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.008501 |
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.004274 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.006767 |
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.014956 |
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.004067 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.007621 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.007621 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.006767 |
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.014956 |
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.004067 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | -0.006593 |
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.004550 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | -0.004917 |
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | -0.006351 |
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.004348 |
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | 0.006146 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | 0.006593 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | 0.004917 |
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | 0.006351 |
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.004550 |
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.004348 |
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | 0.006146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.004048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2767 %
Double Excitation Contribution : 1.7233 %
||T1||/||T2|| : 7.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.276028 |
| 5 5 | 1 1 | 15 | | -0.411120 |
| 6 6 | 1 1 | 21 | | 0.591043 |
| 7 7 | 1 1 | 23 | | 0.591043 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | 0.028739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3453 %
Double Excitation Contribution : 2.6547 %
||T1||/||T2|| : 6.0555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.229569 |
| 2 2 | 1 1 | 11 | | 0.241151 |
| 3 3 | 1 1 | 13 | | 0.241151 |
| 5 5 | 1 1 | 15 | | 0.804770 |
| 6 6 | 1 1 | 21 | | 0.277423 |
| 7 7 | 1 1 | 23 | | 0.277423 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.044569 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.044569 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | 0.034414 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | 0.033060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.032586
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2081904781 32.8765352995
2 1.2718383357 34.6084816044
3 1.5170880709 41.2820663789
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.147312674367072
@@ 1 2 -196.083664816855986
@@ 1 3 -195.838415081560640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7246 %
Double Excitation Contribution (+/-): 0.1165 % / 0.1589 %
||T1||/||T2|| : 19.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.675492 |
| 7 7 | 1 1 | 23 | | 0.675492 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6430 %
Double Excitation Contribution (+/-): 0.1101 % / 0.2469 %
||T1||/||T2|| : 16.7075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.698644 |
| 7 7 | 1 1 | 23 | | -0.698644 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015482 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | 0.012180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199643
Printed all double excitations greater than 0.011949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3309 %
Double Excitation Contribution (+/-): 0.2006 % / 0.4686 %
||T1||/||T2|| : 12.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.506673 |
| 5 5 | 1 1 | 15 | | 0.821880 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.020316 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.020316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016360
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7484975247 20.3676537253
2 1.6910650491 46.0162207743
3 1.7771721626 48.3593145249
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.607005627789505
@@ 2 2 -195.664438103437561
@@ 2 3 -195.578330989865464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9140 %
Double Excitation Contribution : 2.0860 %
||T1||/||T2|| : 6.8512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.987914 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.032298 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.057024 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.051540 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033411 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.030362 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.048285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 46.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3860 %
Double Excitation Contribution : 1.6140 %
||T1||/||T2|| : 7.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.960857 |
| 5 6 | 2 1 | 14 | | 0.212429 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | 0.025549 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.036098 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | 0.025880 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.029954 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031247 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.038960 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6414 %
Double Excitation Contribution : 1.3586 %
||T1||/||T2|| : 8.5209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.246122 |
| 2 1 | 1 2 | 3 | | -0.199529 |
| 5 6 | 2 1 | 14 | | 0.932203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.012469 |
| 1 1 2 1 | 3 1 1 2 | 7 6 | 102 | 0.010325 |
| 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.012339 |
| 1 1 2 1 | 4 3 1 2 | 8 8 | 141 | 0.005933 |
| 1 1 2 1 | 4 4 1 2 | 8 9 | 160 | 0.011522 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.006170 |
| 6 1 5 1 | 2 5 1 1 | 12 5 | 88 | 0.011645 |
| 6 1 5 1 | 2 1 1 2 | 12 6 | 107 | 0.011308 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.007580 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.005282 |
| 5 1 6 1 | 6 5 1 1 | 18 5 | 94 | -0.006237 |
| 5 1 6 1 | 2 1 1 2 | 14 6 | 109 | 0.008245 |
| 5 1 6 1 | 4 1 1 2 | 16 6 | 111 | -0.008181 |
| 5 1 6 1 | 5 1 1 2 | 17 6 | 112 | -0.005617 |
| 5 1 6 1 | 2 4 1 2 | 14 9 | 166 | -0.005949 |
| 2 3 1 3 | 2 1 2 1 | 4 13 | 232 | 0.011522 |
| 1 3 2 3 | 5 2 1 1 | 9 14 | 256 | 0.005523 |
| 4 3 3 3 | 1 1 1 1 | 10 13 | 238 | -0.005987 |
| 2 5 1 5 | 2 4 1 1 | 2 18 | 325 | 0.008160 |
| 2 5 1 5 | 1 5 1 1 | 1 19 | 343 | 0.005450 |
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.012079 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.019100 |
| 1 5 2 5 | 2 3 1 1 | 6 17 | 310 | -0.007027 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.013542 |
| 1 5 2 5 | 1 4 1 1 | 5 18 | 328 | -0.019471 |
| 1 5 2 5 | 3 4 1 1 | 7 18 | 330 | -0.004895 |
| 1 5 2 5 | 1 5 1 1 | 5 19 | 347 | -0.014250 |
| 1 5 2 5 | 2 5 1 1 | 6 19 | 348 | -0.004679 |
| 1 5 2 5 | 3 5 1 1 | 7 19 | 349 | -0.014112 |
| 1 5 2 5 | 5 5 1 1 | 9 19 | 351 | 0.006459 |
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.008562 |
| 4 5 3 5 | 1 5 1 1 | 10 19 | 352 | 0.004978 |
| 6 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.011116 |
| 6 5 5 5 | 1 5 1 1 | 11 19 | 353 | 0.005292 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.010488 |
| 5 5 6 5 | 3 2 1 1 | 15 16 | 300 | -0.004924 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.008161 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.006727 |
| 5 5 6 5 | 2 3 1 1 | 14 17 | 318 | 0.007380 |
| 5 5 6 5 | 3 3 1 1 | 15 17 | 319 | -0.009082 |
| 5 5 6 5 | 5 3 1 1 | 17 17 | 321 | 0.004820 |
| 5 5 6 5 | 3 5 1 1 | 15 19 | 357 | 0.021943 |
| 5 5 6 5 | 4 5 1 1 | 16 19 | 358 | -0.006716 |
| 5 5 6 5 | 5 5 1 1 | 17 19 | 359 | 0.016983 |
| 5 5 6 5 | 3 6 1 1 | 15 20 | 376 | -0.011238 |
| 8 5 7 5 | 1 3 1 1 | 19 17 | 323 | 0.007007 |
| 8 5 7 5 | 1 4 1 1 | 19 18 | 342 | -0.007899 |
| 2 6 1 6 | 2 1 1 1 | 2 21 | 382 | 0.005887 |
| 2 6 1 6 | 2 2 1 1 | 2 22 | 401 | -0.005276 |
| 1 6 2 6 | 1 1 1 1 | 5 21 | 385 | -0.006419 |
| 1 6 2 6 | 2 2 1 1 | 6 22 | 405 | -0.011817 |
| 1 6 2 6 | 3 2 1 1 | 7 22 | 406 | 0.005465 |
| 1 6 2 6 | 4 2 1 1 | 8 22 | 407 | -0.010763 |
| 1 6 2 6 | 5 2 1 1 | 9 22 | 408 | 0.005391 |
| 4 6 3 6 | 1 1 1 1 | 10 21 | 390 | 0.007830 |
| 5 6 6 6 | 1 1 1 1 | 13 21 | 393 | -0.005666 |
| 5 6 6 6 | 3 1 1 1 | 15 21 | 395 | 0.009636 |
| 5 6 6 6 | 5 1 1 1 | 17 21 | 397 | 0.010082 |
| 8 6 7 6 | 1 1 1 1 | 19 21 | 399 | -0.004909 |
| 6 7 5 7 | 1 2 1 1 | 11 24 | 448 | 0.011238 |
| 5 7 6 7 | 5 2 1 1 | 17 24 | 454 | -0.005065 |
| 7 7 6 5 | 1 2 1 1 | 8 12 | 585 | 0.004895 |
| 4 5 1 7 | 1 2 2 1 | 2 15 | 612 | -0.005997 |
| 3 5 2 7 | 2 1 1 1 | 4 14 | 603 | 0.004682 |
| 3 5 2 7 | 1 2 1 1 | 3 15 | 613 | -0.005984 |
| 3 5 2 7 | 2 3 1 1 | 4 16 | 625 | -0.005114 |
| 2 5 3 7 | 2 1 1 1 | 6 14 | 605 | 0.004946 |
| 2 5 3 7 | 2 2 1 1 | 6 15 | 616 | 0.006022 |
| 6 5 7 7 | 2 2 1 1 | 11 15 | 621 | -0.005936 |
| 6 5 1 1 | 1 1 2 2 | 3 7 | 782 | -0.005979 |
| 5 5 2 1 | 3 5 1 1 | 7 5 | 748 | 0.005398 |
| 5 5 2 1 | 3 6 1 1 | 7 6 | 767 | 0.005015 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.004802 |
| 5 5 2 1 | 5 1 1 2 | 9 7 | 788 | -0.006707 |
| 5 5 2 1 | 1 2 1 2 | 5 8 | 803 | 0.019592 |
| 5 5 2 1 | 3 2 1 2 | 7 8 | 805 | 0.015699 |
| 5 5 2 1 | 6 2 1 2 | 10 8 | 808 | 0.015095 |
| 2 5 5 1 | 1 1 1 2 | 12 7 | 791 | 0.008097 |
| 2 5 5 1 | 2 1 1 2 | 13 7 | 792 | -0.015896 |
| 2 5 5 1 | 1 4 1 2 | 12 10 | 848 | -0.004733 |
| 1 5 6 1 | 1 1 1 2 | 14 7 | 793 | 0.010834 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.005069 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.012196 |
| 1 5 6 1 | 2 2 1 2 | 15 8 | 813 | 0.018957 |
| 1 5 6 1 | 3 2 1 2 | 16 8 | 814 | -0.012063 |
| 1 5 6 1 | 4 2 1 2 | 17 8 | 815 | 0.015218 |
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | 0.014878 |
| 8 6 3 2 | 1 2 1 1 | 11 14 | 923 | 0.004733 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.006469 |
| 2 7 5 3 | 1 2 1 1 | 12 16 | 962 | 0.006557 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | -0.004853 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.008549 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | -0.006405 |
| 6 1 1 5 | 2 1 2 1 | 4 17 | 973 | 0.007978 |
| 6 1 1 5 | 2 4 1 1 | 2 20 | 1028 | -0.008270 |
| 6 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.009147 |
| 6 1 1 5 | 1 5 2 1 | 3 21 | 1048 | 0.007104 |
| 5 1 2 5 | 2 3 1 1 | 6 19 | 1013 | -0.005515 |
| 5 1 2 5 | 6 3 1 1 | 10 19 | 1017 | 0.006257 |
| 5 1 2 5 | 2 4 1 1 | 6 20 | 1032 | -0.004722 |
| 5 1 2 5 | 3 4 1 1 | 7 20 | 1033 | -0.017457 |
| 5 1 2 5 | 5 4 1 1 | 9 20 | 1035 | 0.005530 |
| 2 1 5 5 | 1 4 1 1 | 12 20 | 1038 | -0.019634 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | 1023 | -0.020161 |
| 1 1 6 5 | 1 4 1 1 | 14 20 | 1040 | -0.016893 |
| 1 1 6 5 | 3 4 1 1 | 16 20 | 1042 | 0.004731 |
| 6 2 1 6 | 2 2 2 1 | 4 23 | 1087 | -0.004966 |
| 5 2 2 6 | 5 1 1 1 | 9 22 | 1073 | 0.016717 |
| 5 2 2 6 | 1 2 1 1 | 5 23 | 1088 | 0.010581 |
| 5 2 2 6 | 3 2 1 1 | 7 23 | 1090 | 0.010964 |
| 1 2 6 6 | 1 1 1 1 | 14 22 | 1078 | 0.006710 |
| 1 2 6 6 | 3 1 1 1 | 16 22 | 1080 | 0.006791 |
| 4 2 7 6 | 1 1 1 1 | 19 22 | 1083 | 0.011081 |
| 6 3 1 7 | 2 2 1 1 | 2 25 | 1123 | 0.007104 |
| 1 3 6 7 | 2 1 1 1 | 15 24 | 1117 | 0.004731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.004662
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7125951424 19.3907002050
2 1.6515125813 44.9399433773
3 1.7150347492 46.6684694930
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.642908010147551
@@ 2 2 -195.703990571212017
@@ 2 3 -195.640468403340975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3206 %
Double Excitation Contribution (+/-): 0.2164 % / 0.4630 %
||T1||/||T2|| : 12.0905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.992842 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028918 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024219 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5299 %
Double Excitation Contribution (+/-): 0.1328 % / 0.3373 %
||T1||/||T2|| : 14.5512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.922068 |
| 5 6 | 2 1 | 14 | | -0.321830 |
+-----------------------------------------------------------------------------+
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014513 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.016175 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.014445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5369 %
Double Excitation Contribution (+/-): 0.1443 % / 0.3188 %
||T1||/||T2|| : 14.6608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.323675 |
| 5 6 | 2 1 | 14 | | 0.931777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 1 | 2 4 | (-) 59 | 0.003554 |
| 2 1 1 1 | 2 4 2 1 | 4 4 | (+) 61 | -0.002810 |
| 2 1 1 1 | 2 4 2 1 | 4 4 | (-) 61 | 0.002825 |
| 2 1 1 1 | 1 2 2 2 | 3 7 | (+) 117 | -0.002789 |
| 2 1 1 1 | 1 3 2 2 | 3 8 | (+) 136 | -0.007067 |
| 1 1 2 1 | 4 3 1 2 | 8 8 | (+) 141 | 0.006889 |
| 1 1 2 1 | 4 4 1 2 | 8 9 | (+) 160 | 0.003889 |
| 1 1 2 1 | 4 4 1 2 | 8 9 | (-) 160 | 0.005655 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.004652 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | -0.005117 |
| 6 1 5 1 | 2 5 1 1 | 12 5 | (-) 88 | 0.005612 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | (-) 55 | -0.003617 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (+) 71 | 0.003756 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | -0.004373 |
| 5 1 6 1 | 6 5 1 1 | 18 5 | (-) 94 | -0.003167 |
| 5 1 6 1 | 5 1 1 2 | 17 6 | (-) 112 | -0.003051 |
| 5 1 6 1 | 2 4 1 2 | 14 9 | (-) 166 | -0.002949 |
| 5 1 6 1 | 6 5 1 2 | 18 10 | (+) 189 | -0.003033 |
| 2 3 1 3 | 2 1 2 1 | 4 13 | (+) 232 | 0.003889 |
| 2 3 1 3 | 2 1 2 1 | 4 13 | (-) 232 | 0.005655 |
| 2 3 1 3 | 2 2 2 1 | 4 14 | (+) 251 | -0.002851 |
| 4 3 3 3 | 1 1 1 1 | 10 13 | (-) 238 | -0.002950 |
| 2 5 1 5 | 1 4 1 1 | 1 18 | (+) 324 | -0.008456 |
| 2 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.003751 |
| 2 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | -0.004073 |
| 2 5 1 5 | 2 4 2 1 | 4 18 | (+) 327 | -0.003626 |
| 1 5 2 5 | 1 2 1 1 | 5 16 | (+) 290 | 0.002888 |
| 1 5 2 5 | 5 2 1 1 | 9 16 | (+) 294 | -0.004839 |
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.006042 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.006367 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.005853 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.008151 |
| 1 5 2 5 | 5 3 1 1 | 9 17 | (-) 313 | 0.002869 |
| 1 5 2 5 | 1 5 1 1 | 5 19 | (+) 347 | -0.005979 |
| 1 5 2 5 | 1 5 1 1 | 5 19 | (-) 347 | 0.006708 |
| 1 5 2 5 | 3 5 1 1 | 7 19 | (+) 349 | -0.005067 |
| 1 5 2 5 | 3 5 1 1 | 7 19 | (-) 349 | 0.006722 |
| 1 5 2 5 | 5 5 1 1 | 9 19 | (-) 351 | -0.002918 |
| 4 5 3 5 | 1 3 1 1 | 10 17 | (+) 314 | -0.004337 |
| 6 5 5 5 | 2 4 1 1 | 12 18 | (+) 335 | -0.005718 |
| 6 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.005509 |
| 6 5 5 5 | 1 5 1 1 | 11 19 | (-) 353 | -0.002817 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | -0.003884 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.006090 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | (+) 301 | -0.004032 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | (-) 301 | 0.004848 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.004234 |
| 5 5 6 5 | 2 3 1 1 | 14 17 | (-) 318 | -0.003567 |
| 5 5 6 5 | 3 3 1 1 | 15 17 | (+) 319 | 0.002898 |
| 5 5 6 5 | 3 3 1 1 | 15 17 | (-) 319 | 0.003672 |
| 5 5 6 5 | 5 3 1 1 | 17 17 | (+) 321 | -0.006299 |
| 5 5 6 5 | 2 4 1 1 | 14 18 | (-) 337 | -0.002974 |
| 5 5 6 5 | 3 4 1 1 | 15 18 | (+) 338 | 0.003742 |
| 5 5 6 5 | 5 4 1 1 | 17 18 | (+) 340 | -0.002975 |
| 5 5 6 5 | 3 5 1 1 | 15 19 | (-) 357 | -0.005388 |
| 5 5 6 5 | 5 5 1 1 | 17 19 | (+) 359 | 0.005616 |
| 5 5 6 5 | 5 5 1 1 | 17 19 | (-) 359 | -0.007975 |
| 5 5 6 5 | 3 6 1 1 | 15 20 | (+) 376 | -0.003160 |
| 5 5 6 5 | 3 6 1 1 | 15 20 | (-) 376 | -0.005562 |
| 8 5 7 5 | 1 2 1 1 | 19 16 | (-) 304 | 0.007227 |
| 8 5 7 5 | 1 3 1 1 | 19 17 | (+) 323 | 0.009088 |
| 8 5 7 5 | 1 3 1 1 | 19 17 | (-) 323 | -0.003559 |
| 8 5 7 5 | 1 4 1 1 | 19 18 | (+) 342 | -0.003334 |
| 8 5 7 5 | 1 4 1 1 | 19 18 | (-) 342 | 0.003662 |
| 1 6 2 6 | 1 1 1 1 | 5 21 | (-) 385 | 0.003114 |
| 1 6 2 6 | 2 2 1 1 | 6 22 | (-) 405 | 0.004698 |
| 1 6 2 6 | 4 2 1 1 | 8 22 | (+) 407 | -0.004779 |
| 1 6 2 6 | 4 2 1 1 | 8 22 | (-) 407 | 0.005382 |
| 4 6 3 6 | 1 1 1 1 | 10 21 | (+) 390 | 0.002926 |
| 4 6 3 6 | 1 1 1 1 | 10 21 | (-) 390 | -0.004217 |
| 5 6 6 6 | 1 1 1 1 | 13 21 | (-) 393 | 0.002842 |
| 5 6 6 6 | 3 1 1 1 | 15 21 | (+) 395 | 0.004445 |
| 5 6 6 6 | 3 1 1 1 | 15 21 | (-) 395 | -0.004601 |
| 5 6 6 6 | 5 1 1 1 | 17 21 | (+) 397 | 0.004380 |
| 5 6 6 6 | 5 1 1 1 | 17 21 | (-) 397 | -0.005033 |
| 8 6 7 6 | 1 1 1 1 | 19 21 | (+) 399 | -0.002980 |
| 6 7 5 7 | 1 2 1 1 | 11 24 | (+) 448 | 0.003160 |
| 6 7 5 7 | 1 2 1 1 | 11 24 | (-) 448 | 0.005562 |
| 7 4 6 2 | 2 1 1 1 | 9 5 | (+) 509 | 0.005323 |
| 2 1 3 3 | 2 2 1 1 | 6 7 | (+) 528 | -0.007180 |
| 6 1 7 3 | 1 3 1 1 | 10 8 | (+) 543 | -0.002979 |
| 7 8 6 6 | 1 1 1 1 | 8 13 | (+) 596 | 0.005562 |
| 6 8 7 6 | 1 1 1 1 | 10 13 | (+) 598 | -0.003076 |
| 4 5 1 7 | 1 2 2 1 | 2 15 | (-) 612 | 0.003023 |
| 3 5 2 7 | 1 2 1 1 | 3 15 | (-) 613 | 0.002989 |
| 2 5 3 7 | 2 2 1 1 | 6 15 | (-) 616 | -0.002990 |
| 5 5 2 1 | 3 5 1 1 | 7 5 | (-) 748 | 0.003002 |
| 5 5 2 1 | 1 2 1 2 | 5 8 | (-) 803 | -0.009742 |
| 5 5 2 1 | 3 2 1 2 | 7 8 | (+) 805 | 0.006901 |
| 5 5 2 1 | 3 2 1 2 | 7 8 | (-) 805 | -0.007993 |
| 5 5 2 1 | 6 2 1 2 | 10 8 | (-) 808 | -0.007897 |
| 2 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.004075 |
| 2 5 5 1 | 2 1 1 2 | 13 7 | (-) 792 | 0.004198 |
| 1 5 6 1 | 1 1 1 2 | 14 7 | (-) 793 | -0.005217 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.008305 |
| 1 5 6 1 | 2 2 1 2 | 15 8 | (-) 813 | -0.008608 |
| 1 5 6 1 | 3 2 1 2 | 16 8 | (-) 814 | 0.006347 |
| 1 5 6 1 | 4 2 1 2 | 17 8 | (-) 815 | -0.007425 |
| 4 5 7 1 | 1 1 1 2 | 19 7 | (-) 798 | -0.009065 |
| 4 5 7 1 | 1 2 1 2 | 19 8 | (+) 817 | -0.003015 |
| 6 7 1 3 | 1 2 2 1 | 3 16 | (-) 953 | -0.003406 |
| 5 7 2 3 | 1 2 1 1 | 5 16 | (-) 955 | -0.003426 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.005179 |
| 2 7 5 3 | 1 2 1 1 | 12 16 | (-) 962 | 0.003788 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (+) 963 | 0.003038 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.004574 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.006199 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (+) 965 | 0.003310 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.005314 |
| 6 1 1 5 | 2 1 2 1 | 4 17 | (-) 973 | 0.004392 |
| 6 1 1 5 | 2 4 1 1 | 2 20 | (-) 1028 | 0.003848 |
| 6 1 1 5 | 2 4 2 1 | 4 20 | (-) 1030 | 0.004223 |
| 6 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.003579 |
| 5 1 2 5 | 6 2 1 1 | 10 18 | (-) 998 | -0.004518 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.004015 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.004768 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.005456 |
| 5 1 2 5 | 2 4 1 1 | 6 20 | (+) 1032 | -0.003941 |
| 5 1 2 5 | 3 4 1 1 | 7 20 | (-) 1033 | 0.008747 |
| 5 1 2 5 | 5 4 1 1 | 9 20 | (-) 1035 | -0.002814 |
| 2 1 5 5 | 1 4 1 1 | 12 20 | (-) 1038 | 0.006478 |
| 2 1 5 5 | 2 4 1 1 | 13 20 | (+) 1039 | 0.003892 |
| 1 1 6 5 | 5 1 1 1 | 18 17 | (-) 987 | 0.003115 |
| 1 1 6 5 | 2 2 1 1 | 15 18 | (-) 1003 | -0.002740 |
| 1 1 6 5 | 4 2 1 1 | 17 18 | (-) 1005 | -0.002880 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.012836 |
| 1 1 6 5 | 1 4 1 1 | 14 20 | (+) 1040 | -0.006764 |
| 1 1 6 5 | 1 4 1 1 | 14 20 | (-) 1040 | 0.008189 |
| 6 2 1 6 | 1 1 2 1 | 3 22 | (-) 1067 | 0.002878 |
| 5 2 2 6 | 5 1 1 1 | 9 22 | (-) 1073 | -0.005442 |
| 5 2 2 6 | 1 2 1 1 | 5 23 | (-) 1088 | -0.005526 |
| 5 2 2 6 | 3 2 1 1 | 7 23 | (+) 1090 | 0.005582 |
| 5 2 2 6 | 3 2 1 1 | 7 23 | (-) 1090 | -0.005387 |
| 1 2 6 6 | 1 1 1 1 | 14 22 | (-) 1078 | -0.003444 |
| 1 2 6 6 | 3 1 1 1 | 16 22 | (-) 1080 | -0.003298 |
| 4 2 7 6 | 1 1 1 1 | 19 22 | (+) 1083 | 0.002775 |
| 4 2 7 6 | 1 1 1 1 | 19 22 | (-) 1083 | -0.005095 |
| 6 3 1 7 | 2 2 1 1 | 2 25 | (-) 1123 | 0.003579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.002722
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7484975247 20.3676537253
2 1.6910650491 46.0162207743
3 1.7771721626 48.3593145249
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.607005627789476
@@ 3 2 -195.664438103437590
@@ 3 3 -195.578330989865492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9140 %
Double Excitation Contribution : 2.0860 %
||T1||/||T2|| : 6.8512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.987914 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033411 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.048285 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.051540 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.057024 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.032298 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.030362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 46.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3860 %
Double Excitation Contribution : 1.6140 %
||T1||/||T2|| : 7.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.960857 |
| 5 7 | 2 1 | 15 | | 0.212429 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | 0.025880 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.036098 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | 0.025549 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.029954 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031167 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.038960 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6414 %
Double Excitation Contribution : 1.3586 %
||T1||/||T2|| : 8.5209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.246122 |
| 3 1 | 1 2 | 3 | | -0.199529 |
| 5 7 | 2 1 | 15 | | 0.932203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 2 | 1 6 | 96 | -0.006237 |
| 3 1 1 1 | 2 3 1 2 | 2 8 | 135 | -0.008181 |
| 3 1 1 1 | 1 3 2 2 | 3 8 | 136 | -0.005617 |
| 1 1 3 1 | 1 2 1 2 | 6 7 | 120 | -0.005987 |
| 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.012339 |
| 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.012469 |
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.005282 |
| 7 1 5 1 | 2 5 1 1 | 12 5 | 88 | 0.011645 |
| 7 1 5 1 | 2 2 1 2 | 12 7 | 126 | 0.010325 |
| 8 1 6 1 | 1 5 1 2 | 13 10 | 184 | -0.011522 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.007580 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.006170 |
| 5 1 7 1 | 4 1 1 2 | 17 6 | 112 | 0.011522 |
| 5 1 7 1 | 4 2 1 2 | 17 7 | 131 | 0.008245 |
| 5 1 7 1 | 6 2 1 2 | 19 7 | 133 | 0.011308 |
| 5 1 7 1 | 2 4 1 2 | 15 9 | 167 | 0.005933 |
| 3 2 1 2 | 2 1 1 1 | 2 11 | 192 | 0.005949 |
| 1 3 3 3 | 4 2 1 1 | 9 14 | 256 | 0.005523 |
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.010488 |
| 3 5 1 5 | 1 4 2 1 | 3 18 | 326 | -0.004924 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.006727 |
| 3 5 1 5 | 1 5 1 1 | 1 19 | 343 | -0.009082 |
| 3 5 1 5 | 1 5 2 1 | 3 19 | 345 | 0.004820 |
| 4 5 2 5 | 1 5 1 1 | 5 19 | 347 | 0.008160 |
| 4 5 2 5 | 1 6 1 1 | 5 20 | 366 | -0.007899 |
| 1 5 3 5 | 3 3 1 1 | 8 17 | 312 | -0.005065 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.013542 |
| 1 5 3 5 | 2 5 1 1 | 7 19 | 349 | 0.007007 |
| 1 5 3 5 | 5 5 1 1 | 10 19 | 352 | -0.019471 |
| 1 5 3 5 | 1 6 1 1 | 6 20 | 367 | 0.005450 |
| 1 5 3 5 | 5 6 1 1 | 10 20 | 371 | -0.014112 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.019100 |
| 7 5 5 5 | 2 5 1 1 | 12 19 | 354 | 0.004895 |
| 7 5 5 5 | 2 6 1 1 | 12 20 | 373 | -0.014250 |
| 8 5 6 5 | 1 4 1 1 | 13 18 | 336 | -0.007027 |
| 8 5 6 5 | 1 6 1 1 | 13 20 | 374 | -0.004679 |
| 5 5 7 5 | 6 2 1 1 | 19 16 | 304 | 0.011238 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.012079 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.008161 |
| 5 5 7 5 | 6 4 1 1 | 19 18 | 342 | 0.007380 |
| 5 5 7 5 | 2 5 1 1 | 15 19 | 357 | -0.011116 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.008562 |
| 5 5 7 5 | 1 6 1 1 | 14 20 | 375 | 0.006459 |
| 5 5 7 5 | 2 6 1 1 | 15 20 | 376 | 0.004978 |
| 5 5 7 5 | 3 6 1 1 | 16 20 | 377 | 0.005292 |
| 3 6 1 6 | 1 1 1 1 | 1 21 | 381 | 0.016983 |
| 3 6 1 6 | 1 1 2 1 | 3 21 | 383 | 0.021943 |
| 3 6 1 6 | 2 1 2 1 | 4 21 | 384 | -0.006716 |
| 3 6 1 6 | 1 2 1 1 | 1 22 | 400 | 0.011238 |
| 1 6 3 6 | 4 2 1 1 | 9 22 | 408 | -0.005887 |
| 1 6 3 6 | 5 2 1 1 | 10 22 | 409 | -0.006419 |
| 5 6 7 6 | 2 2 1 1 | 15 22 | 414 | 0.007830 |
| 5 6 7 6 | 5 2 1 1 | 18 22 | 417 | -0.005666 |
| 3 7 1 7 | 1 1 1 1 | 1 23 | 419 | 0.010082 |
| 3 7 1 7 | 1 1 2 1 | 3 23 | 421 | 0.009636 |
| 4 7 2 7 | 1 1 1 1 | 5 23 | 423 | -0.004909 |
| 1 7 3 7 | 2 1 1 1 | 7 23 | 425 | -0.005276 |
| 7 7 5 7 | 1 1 1 1 | 11 23 | 429 | -0.010763 |
| 7 7 5 7 | 2 1 1 1 | 12 23 | 430 | 0.005391 |
| 8 7 6 7 | 1 1 1 1 | 13 23 | 431 | -0.011817 |
| 5 7 7 7 | 1 1 1 1 | 14 23 | 432 | 0.005465 |
| 8 6 5 5 | 1 2 1 1 | 7 12 | 584 | 0.004895 |
| 8 5 5 6 | 1 6 1 1 | 7 18 | 650 | -0.005997 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | 640 | 0.004682 |
| 6 5 7 6 | 1 5 1 1 | 10 17 | 642 | 0.004946 |
| 6 5 7 6 | 1 6 1 1 | 10 18 | 653 | -0.006022 |
| 4 8 1 7 | 1 1 2 1 | 2 19 | 656 | -0.005984 |
| 7 8 6 7 | 1 1 1 1 | 8 19 | 662 | 0.005114 |
| 6 8 7 7 | 2 1 1 1 | 11 19 | 665 | -0.005936 |
| 7 5 1 1 | 1 3 1 2 | 1 9 | 818 | 0.010834 |
| 7 5 1 1 | 1 4 1 2 | 1 10 | 837 | -0.012063 |
| 7 5 1 1 | 2 4 1 2 | 2 10 | 838 | 0.015218 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.012196 |
| 7 5 1 1 | 2 4 2 2 | 4 10 | 840 | 0.018957 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.005069 |
| 5 5 3 1 | 2 5 1 1 | 7 5 | 748 | 0.005398 |
| 5 5 3 1 | 4 2 1 2 | 9 8 | 807 | -0.005979 |
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | 0.014878 |
| 5 5 3 1 | 6 3 1 2 | 11 9 | 828 | 0.015699 |
| 3 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.004733 |
| 3 5 5 1 | 2 1 1 2 | 13 7 | 792 | 0.005015 |
| 3 5 5 1 | 2 3 1 2 | 13 9 | 830 | 0.019592 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.004802 |
| 1 5 7 1 | 3 2 1 2 | 17 8 | 815 | -0.006707 |
| 1 5 7 1 | 4 2 1 2 | 18 8 | 816 | 0.008097 |
| 1 5 7 1 | 5 2 1 2 | 19 8 | 817 | -0.015896 |
| 1 5 7 1 | 2 3 1 2 | 16 9 | 833 | 0.015095 |
| 1 5 7 1 | 4 5 1 2 | 18 11 | 873 | 0.004733 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.006469 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | -0.006405 |
| 4 7 6 3 | 1 2 1 1 | 14 16 | 964 | 0.006557 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.008549 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | -0.004853 |
| 7 1 1 5 | 2 1 2 1 | 4 17 | 973 | 0.007978 |
| 7 1 1 5 | 2 2 2 1 | 4 18 | 992 | 0.004731 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | 1048 | -0.020161 |
| 5 1 3 5 | 5 2 1 1 | 10 18 | 998 | 0.007104 |
| 5 1 3 5 | 3 5 1 1 | 8 21 | 1053 | -0.009147 |
| 5 1 3 5 | 5 5 1 1 | 10 21 | 1055 | -0.008270 |
| 3 1 5 5 | 1 5 1 1 | 12 21 | 1057 | -0.004722 |
| 3 1 5 5 | 2 5 1 1 | 13 21 | 1058 | -0.017457 |
| 4 1 6 5 | 1 4 1 1 | 14 20 | 1040 | -0.005515 |
| 1 1 7 5 | 2 4 1 1 | 16 20 | 1042 | 0.006257 |
| 1 1 7 5 | 1 5 1 1 | 15 21 | 1060 | 0.005530 |
| 1 1 7 5 | 4 5 1 1 | 18 21 | 1063 | -0.016893 |
| 7 2 1 6 | 1 1 1 1 | 1 22 | 1065 | -0.019634 |
| 7 2 1 6 | 1 1 2 1 | 3 22 | 1067 | -0.004731 |
| 5 2 3 6 | 4 1 1 1 | 9 22 | 1073 | -0.007104 |
| 1 2 7 6 | 1 2 1 1 | 15 23 | 1098 | 0.016717 |
| 7 3 1 7 | 1 1 1 1 | 1 24 | 1103 | 0.006791 |
| 7 3 1 7 | 1 1 2 1 | 3 24 | 1105 | 0.006710 |
| 5 3 3 7 | 1 1 1 1 | 6 24 | 1108 | 0.011081 |
| 5 3 3 7 | 6 1 1 1 | 11 24 | 1113 | 0.010964 |
| 3 3 5 7 | 1 1 1 1 | 12 24 | 1114 | -0.004966 |
| 3 3 5 7 | 2 1 1 1 | 13 24 | 1115 | 0.010581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.004662
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7125951424 19.3907002050
2 1.6515125813 44.9399433773
3 1.7150347492 46.6684694930
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.642908010147551
@@ 3 2 -195.703990571212046
@@ 3 3 -195.640468403340975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3206 %
Double Excitation Contribution (+/-): 0.2164 % / 0.4630 %
||T1||/||T2|| : 12.0905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.992842 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025215 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028918 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5299 %
Double Excitation Contribution (+/-): 0.1328 % / 0.3373 %
||T1||/||T2|| : 14.5512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.922068 |
| 5 7 | 2 1 | 15 | | -0.321830 |
+-----------------------------------------------------------------------------+
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.014445 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.016175 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.014513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5369 %
Double Excitation Contribution (+/-): 0.1443 % / 0.3188 %
||T1||/||T2|| : 14.6608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.323675 |
| 5 7 | 2 1 | 15 | | 0.931777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 1 | 2 4 | (-) 59 | 0.002825 |
| 3 1 1 1 | 2 4 2 1 | 4 4 | (-) 61 | 0.003554 |
| 3 1 1 1 | 1 1 1 2 | 1 6 | (-) 96 | -0.003167 |
| 3 1 1 1 | 1 3 2 2 | 3 8 | (-) 136 | -0.003051 |
| 1 1 3 1 | 1 2 1 2 | 6 7 | (-) 120 | -0.002950 |
| 1 1 3 1 | 5 3 1 2 | 10 8 | (+) 143 | -0.002789 |
| 1 1 3 1 | 3 4 1 2 | 8 9 | (+) 160 | -0.007067 |
| 7 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.003756 |
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | -0.004373 |
| 7 1 5 1 | 2 5 1 1 | 12 5 | (-) 88 | 0.005612 |
| 8 1 6 1 | 1 5 1 2 | 13 10 | (+) 184 | -0.003889 |
| 8 1 6 1 | 1 5 1 2 | 13 10 | (-) 184 | -0.005655 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | (-) 55 | -0.003617 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.004652 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | -0.005117 |
| 5 1 7 1 | 4 1 1 2 | 17 6 | (+) 112 | 0.003889 |
| 5 1 7 1 | 4 1 1 2 | 17 6 | (-) 112 | 0.005655 |
| 5 1 7 1 | 2 4 1 2 | 15 9 | (+) 167 | 0.006889 |
| 3 2 1 2 | 2 1 1 1 | 2 11 | (-) 192 | 0.002949 |
| 1 2 3 2 | 1 2 1 1 | 6 12 | (+) 215 | -0.003033 |
| 1 3 3 3 | 1 2 1 1 | 6 14 | (+) 253 | -0.002851 |
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | -0.003884 |
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.006090 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.004234 |
| 3 5 1 5 | 1 5 1 1 | 1 19 | (+) 343 | 0.002898 |
| 3 5 1 5 | 1 5 1 1 | 1 19 | (-) 343 | 0.003672 |
| 3 5 1 5 | 1 5 2 1 | 3 19 | (+) 345 | -0.006299 |
| 3 5 1 5 | 1 6 1 1 | 1 20 | (+) 362 | 0.003742 |
| 3 5 1 5 | 1 6 2 1 | 3 20 | (+) 364 | -0.002975 |
| 4 5 2 5 | 1 4 1 1 | 5 18 | (-) 328 | 0.007227 |
| 4 5 2 5 | 1 5 1 1 | 5 19 | (+) 347 | 0.003751 |
| 4 5 2 5 | 1 5 1 1 | 5 19 | (-) 347 | -0.004073 |
| 4 5 2 5 | 1 6 1 1 | 5 20 | (+) 366 | -0.003334 |
| 4 5 2 5 | 1 6 1 1 | 5 20 | (-) 366 | 0.003662 |
| 1 5 3 5 | 5 3 1 1 | 10 17 | (+) 314 | 0.002888 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.008151 |
| 1 5 3 5 | 2 5 1 1 | 7 19 | (+) 349 | 0.009088 |
| 1 5 3 5 | 2 5 1 1 | 7 19 | (-) 349 | -0.003559 |
| 1 5 3 5 | 3 5 1 1 | 8 19 | (+) 350 | -0.008456 |
| 1 5 3 5 | 4 5 1 1 | 9 19 | (+) 351 | -0.003626 |
| 1 5 3 5 | 5 6 1 1 | 10 20 | (+) 371 | -0.005067 |
| 1 5 3 5 | 5 6 1 1 | 10 20 | (-) 371 | 0.006722 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.006367 |
| 7 5 5 5 | 2 6 1 1 | 12 20 | (+) 373 | -0.005979 |
| 7 5 5 5 | 2 6 1 1 | 12 20 | (-) 373 | 0.006708 |
| 5 5 7 5 | 6 2 1 1 | 19 16 | (+) 304 | 0.003160 |
| 5 5 7 5 | 6 2 1 1 | 19 16 | (-) 304 | 0.005562 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (+) 318 | -0.004839 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.006042 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | (+) 323 | -0.004032 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | (-) 323 | 0.004848 |
| 5 5 7 5 | 1 4 1 1 | 14 18 | (-) 337 | 0.002869 |
| 5 5 7 5 | 2 4 1 1 | 15 18 | (+) 338 | -0.004337 |
| 5 5 7 5 | 6 4 1 1 | 19 18 | (-) 342 | -0.003567 |
| 5 5 7 5 | 2 5 1 1 | 15 19 | (-) 357 | 0.005509 |
| 5 5 7 5 | 6 5 1 1 | 19 19 | (-) 361 | -0.002974 |
| 5 5 7 5 | 1 6 1 1 | 14 20 | (-) 375 | -0.002918 |
| 5 5 7 5 | 3 6 1 1 | 16 20 | (-) 377 | -0.002817 |
| 3 6 1 6 | 1 1 1 1 | 1 21 | (-) 381 | -0.007975 |
| 3 6 1 6 | 1 1 2 1 | 3 21 | (-) 383 | -0.005388 |
| 3 6 1 6 | 1 2 1 1 | 1 22 | (+) 400 | 0.003160 |
| 3 6 1 6 | 1 2 1 1 | 1 22 | (-) 400 | 0.005562 |
| 1 6 3 6 | 5 2 1 1 | 10 22 | (-) 409 | 0.003114 |
| 5 6 7 6 | 2 2 1 1 | 15 22 | (+) 414 | 0.002926 |
| 5 6 7 6 | 2 2 1 1 | 15 22 | (-) 414 | -0.004217 |
| 5 6 7 6 | 5 2 1 1 | 18 22 | (-) 417 | 0.002842 |
| 3 7 1 7 | 1 1 1 1 | 1 23 | (+) 419 | 0.004380 |
| 3 7 1 7 | 1 1 1 1 | 1 23 | (-) 419 | -0.005033 |
| 3 7 1 7 | 1 1 2 1 | 3 23 | (+) 421 | 0.004445 |
| 3 7 1 7 | 1 1 2 1 | 3 23 | (-) 421 | -0.004601 |
| 4 7 2 7 | 1 1 1 1 | 5 23 | (+) 423 | -0.002980 |
| 7 7 5 7 | 1 1 1 1 | 11 23 | (-) 429 | 0.005382 |
| 8 7 6 7 | 1 1 1 1 | 13 23 | (-) 431 | 0.004698 |
| 7 2 6 1 | 1 2 1 2 | 8 4 | (+) 497 | 0.002810 |
| 4 1 1 2 | 1 5 2 1 | 2 9 | (+) 546 | 0.005323 |
| 2 1 3 2 | 1 1 1 1 | 5 5 | (+) 505 | -0.002979 |
| 6 4 7 3 | 1 1 1 1 | 10 10 | (+) 565 | -0.007180 |
| 4 5 1 6 | 1 5 1 1 | 1 17 | (+) 633 | 0.005562 |
| 4 5 1 6 | 1 6 1 1 | 1 18 | (+) 644 | 0.004779 |
| 3 5 2 6 | 1 5 1 1 | 3 17 | (+) 635 | -0.003076 |
| 8 5 5 6 | 1 6 1 1 | 7 18 | (-) 650 | 0.003023 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.005853 |
| 7 5 6 6 | 2 5 1 1 | 9 17 | (+) 641 | 0.005718 |
| 6 5 7 6 | 1 5 1 1 | 10 17 | (+) 642 | -0.005616 |
| 6 5 7 6 | 1 6 1 1 | 10 18 | (-) 653 | 0.002990 |
| 4 8 1 7 | 1 1 2 1 | 2 19 | (-) 656 | 0.002989 |
| 7 5 1 1 | 1 3 1 2 | 1 9 | (-) 818 | -0.005217 |
| 7 5 1 1 | 1 4 1 2 | 1 10 | (-) 837 | 0.006347 |
| 7 5 1 1 | 2 4 1 2 | 2 10 | (-) 838 | -0.007425 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.008305 |
| 7 5 1 1 | 2 4 2 2 | 4 10 | (-) 840 | -0.008608 |
| 5 5 3 1 | 2 5 1 1 | 7 5 | (-) 748 | 0.003002 |
| 5 5 3 1 | 1 3 1 2 | 6 9 | (-) 823 | -0.009065 |
| 5 5 3 1 | 6 3 1 2 | 11 9 | (-) 828 | -0.007993 |
| 5 5 3 1 | 1 4 1 2 | 6 10 | (+) 842 | -0.003015 |
| 3 5 5 1 | 2 3 1 2 | 13 9 | (-) 830 | -0.009742 |
| 1 5 7 1 | 4 2 1 2 | 18 8 | (-) 816 | -0.004075 |
| 1 5 7 1 | 5 2 1 2 | 19 8 | (-) 817 | 0.004198 |
| 1 5 7 1 | 2 3 1 2 | 16 9 | (-) 833 | -0.007897 |
| 7 7 1 3 | 1 2 2 1 | 3 16 | (-) 953 | -0.003426 |
| 8 7 2 3 | 1 2 1 1 | 5 16 | (-) 955 | -0.003406 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.005179 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.005314 |
| 4 7 6 3 | 1 2 1 1 | 14 16 | (-) 964 | 0.003788 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.006199 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (+) 965 | 0.003038 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.004574 |
| 7 1 1 5 | 2 1 2 1 | 4 17 | (-) 973 | 0.004392 |
| 7 1 1 5 | 1 2 1 1 | 1 18 | (-) 989 | 0.003115 |
| 7 1 1 5 | 2 4 1 1 | 2 20 | (-) 1028 | -0.002880 |
| 7 1 1 5 | 2 4 2 1 | 4 20 | (-) 1030 | -0.002740 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.012836 |
| 5 1 3 5 | 5 2 1 1 | 10 18 | (-) 998 | 0.003579 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.005456 |
| 5 1 3 5 | 3 5 1 1 | 8 21 | (-) 1053 | 0.004223 |
| 5 1 3 5 | 5 5 1 1 | 10 21 | (-) 1055 | 0.003848 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.004015 |
| 3 1 5 5 | 1 5 1 1 | 12 21 | (+) 1057 | -0.003941 |
| 3 1 5 5 | 2 5 1 1 | 13 21 | (-) 1058 | 0.008747 |
| 1 1 7 5 | 2 3 1 1 | 16 19 | (-) 1023 | -0.004518 |
| 1 1 7 5 | 1 5 1 1 | 15 21 | (-) 1060 | -0.002814 |
| 1 1 7 5 | 4 5 1 1 | 18 21 | (-) 1063 | 0.008189 |
| 7 2 1 6 | 1 1 1 1 | 1 22 | (-) 1065 | 0.006478 |
| 5 2 3 6 | 4 1 1 1 | 9 22 | (-) 1073 | -0.003579 |
| 5 2 3 6 | 4 2 1 1 | 9 23 | (-) 1092 | 0.002878 |
| 1 2 7 6 | 1 2 1 1 | 15 23 | (-) 1098 | -0.005442 |
| 7 3 1 7 | 1 1 1 1 | 1 24 | (-) 1103 | -0.003298 |
| 7 3 1 7 | 1 1 2 1 | 3 24 | (-) 1105 | -0.003444 |
| 5 3 3 7 | 1 1 1 1 | 6 24 | (+) 1108 | 0.002775 |
| 5 3 3 7 | 1 1 1 1 | 6 24 | (-) 1108 | -0.005095 |
| 5 3 3 7 | 6 1 1 1 | 11 24 | (-) 1113 | -0.005387 |
| 3 3 5 7 | 2 1 1 1 | 13 24 | (-) 1115 | -0.005526 |
| 6 5 3 2 | 1 4 1 1 | 5 8 | (+) 1222 | -0.006901 |
| 7 1 2 6 | 1 1 1 1 | 3 14 | (+) 1286 | -0.003310 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.004768 |
| 2 1 7 6 | 1 4 1 1 | 10 17 | (+) 1326 | -0.003892 |
| 4 4 5 7 | 1 1 1 1 | 7 19 | (+) 1345 | 0.006764 |
| 3 4 6 7 | 2 1 1 1 | 9 19 | (+) 1347 | -0.005582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.002722
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.271
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3117811424 35.6953806657
2 1.3246897256 36.0466410817
3 1.8751974150 51.0267173300
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.043722010093035
@@ 4 2 -196.030813426930081
@@ 4 3 -195.480305737476186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8856 %
Double Excitation Contribution : 1.1144 %
||T1||/||T2|| : 9.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.699432 |
| 7 6 | 1 1 | 8 | | 0.699432 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.009309 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004615 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004740 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008979 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004502 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008979 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.004615 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.004615 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006151 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006151 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009309 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004502 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008979 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008979 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.007125 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | -0.004476 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010216 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010216 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004615 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004740 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.004615 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004615 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006151 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006151 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010216 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.007125 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | 0.004476 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010216 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006111 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006111 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007185 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006111 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006111 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007185 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007185 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007185 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.004708 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.004254 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.004254 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.004708 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005806 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.017717 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.011301 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.017717 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004708 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.009238 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | 0.004268 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.010374 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006902 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004223 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005806 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.009371 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004254 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005806 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004708 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006902 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004223 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.009371 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004254 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005806 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017717 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.009238 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.011301 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.017717 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010374 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.004268 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006549 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.004893 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.004893 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006322 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006322 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006549 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004324 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.004893 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006322 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.004893 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006322 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004324 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006107 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.006107 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006107 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.006107 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012639 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006227 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.011141 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.012220 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.014065 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009347 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008217 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014100 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.011414 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014028 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.011414 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014100 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006227 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014028 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009347 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008217 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014100 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.011141 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.012220 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.014065 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012639 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014100 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.004358 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007029 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005319 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009827 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.006503 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011101 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.009554 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.008025 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.004358 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.010998 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007029 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.004254 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005319 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.006503 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009870 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004331 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.010998 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008025 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.006503 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011101 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.009554 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.006503 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009827 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009870 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.004254 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.004223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8227 %
Double Excitation Contribution : 1.1773 %
||T1||/||T2|| : 9.1620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.700582 |
| 7 6 | 1 1 | 8 | | 0.700582 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022347 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2997 %
Double Excitation Contribution : 2.7003 %
||T1||/||T2|| : 6.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.695806 |
| 3 2 | 1 1 | 3 | | 0.695806 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.032958 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.038978 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.032958 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.038978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032865
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
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 1.2718383948 34.6084832152
2 1.3126970399 35.7203035042
3 1.8490389098 50.3149081926
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.083664757661325
@@ 4 2 -196.042806112602875
@@ 4 3 -195.506464242750155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6430 %
Double Excitation Contribution (+/-): 0.1101 % / 0.2469 %
||T1||/||T2|| : 16.7075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.698644 |
| 7 6 | 1 1 | 8 | | 0.698644 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004607 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.002756 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005341 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003026 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004442 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005490 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002993 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004301 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002896 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003086 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004607 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005490 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002993 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004301 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003026 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004442 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003675 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003613 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003516 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002700 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005039 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002756 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005341 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003086 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002896 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002700 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005039 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003675 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003613 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003516 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002473 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003027 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003027 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003570 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003526 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003570 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005471 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.002835 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005434 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002835 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005471 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005434 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.008978 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005500 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006266 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006507 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008933 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004268 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.005109 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002556 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003395 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003742 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.003094 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004625 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002881 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002556 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003395 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003742 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003094 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004625 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002881 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006507 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008933 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004268 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005500 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.008978 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006266 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005109 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003248 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002406 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003114 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003248 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002406 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003114 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003019 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002804 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003019 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006119 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003011 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005127 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005846 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007370 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006771 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003083 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004510 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002678 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003981 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005296 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006204 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007097 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006204 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006885 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003011 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007097 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003083 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004510 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002678 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003981 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006885 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005127 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005846 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007370 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006771 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006119 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005296 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003233 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002423 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004378 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003035 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003567 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005157 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005412 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004168 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.003562 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005015 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003233 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002423 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002846 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004141 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005015 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004168 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003562 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003035 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005157 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005412 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002846 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004378 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004141 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199643
Printed all double excitations greater than 0.002390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5970 %
Double Excitation Contribution (+/-): 0.1216 % / 0.2814 %
||T1||/||T2|| : 15.7205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.702048 |
| 7 6 | 1 1 | 8 | | -0.702048 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004681 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002886 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.005907 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003044 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004387 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005715 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003044 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004387 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.002936 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002936 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.004681 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005715 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003044 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004387 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | -0.003044 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004387 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.003608 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.003769 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003675 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003567 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003567 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.002886 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005907 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002936 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002936 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003567 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003769 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003675 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003567 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.003689 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.003350 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.002823 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.002699 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.003350 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.002699 |
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | -0.004252 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | 0.002993 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | -0.004252 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005592 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.003915 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005821 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003915 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005592 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005821 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | -0.002914 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011419 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.005889 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006527 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006370 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.009447 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.004421 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005208 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.002610 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003465 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003807 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | 0.002914 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003149 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004704 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002914 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002610 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003465 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003807 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003149 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004704 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002914 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006370 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009447 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004421 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005889 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011419 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006527 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005208 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | 0.003295 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003295 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006349 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003129 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004636 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005807 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.007679 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.007066 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003234 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004696 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002785 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004128 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005493 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006693 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007381 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.006693 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008674 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.003129 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.007381 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003234 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004696 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002785 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004128 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008674 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.004636 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005807 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007679 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.007066 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006349 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005493 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003538 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002678 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.003853 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.003392 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004402 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005936 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005910 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004580 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.004044 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.005537 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003538 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002678 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.003172 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004619 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005537 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004580 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.004044 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003392 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005936 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005910 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003172 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003853 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004619 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.002539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1123 %
Double Excitation Contribution (+/-): 0.2495 % / 0.6382 %
||T1||/||T2|| : 10.5665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.697898 |
| 3 2 | 1 1 | 3 | | 0.697898 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.004602 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.005983 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.004429 |
| 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | 0.004058 |
| 5 2 7 1 | 6 1 1 1 | 19 1 | (-) 19 | -0.003876 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.014635 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | 0.005983 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | -0.004602 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.004045 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005683 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.004045 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004863 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004863 |
| 3 5 1 6 | 1 1 1 1 | 1 13 | (-) 229 | 0.003876 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.004429 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.014635 |
| 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | 0.004058 |
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.009240 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.015301 |
| 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | -0.004959 |
| 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | 0.005577 |
| 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | -0.005786 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | 0.004585 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | 0.008327 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.014860 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.012745 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.006208 |
| 7 1 6 1 | 1 1 1 2 | 8 6 | (+) 424 | 0.003959 |
| 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | -0.006875 |
| 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | 0.004585 |
| 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | 0.008327 |
| 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | -0.004959 |
| 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | 0.005577 |
| 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | -0.005786 |
| 6 1 7 1 | 1 1 1 2 | 10 6 | (-) 426 | -0.003972 |
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.009240 |
| 4 2 1 2 | 1 1 1 1 | 1 11 | (+) 472 | 0.003959 |
| 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | -0.006875 |
| 3 2 2 2 | 1 1 1 1 | 3 11 | (-) 474 | -0.003972 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.014860 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.012745 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.015301 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.006208 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005742 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.012038 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.012038 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005742 |
| 1 2 7 5 | 2 1 1 1 | 16 12 | (-) 850 | -0.003815 |
| 3 1 5 6 | 1 4 1 1 | 12 17 | (-) 941 | -0.003815 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.004874 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005069 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.006426 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.006638 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006358 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004266 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005514 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.005327 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005931 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.005327 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.005185 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005931 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004266 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.005185 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005069 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.006426 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006638 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006358 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.004874 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005514 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.005607 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.007672 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.006357 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.015445 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.013589 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.009704 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.010849 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.012855 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.004287 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.010524 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.012715 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.005607 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.013495 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.007672 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.006357 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.016556 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.012515 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.004287 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.013495 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.010524 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.012715 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.013589 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.010849 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.012855 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.016556 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.015445 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.012515 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.009704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.003769
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9654682260 26.2717268404
2 1.0478563354 28.5136213403
3 1.4523892984 39.5215232216
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.390034926500277
@@ 5 2 -196.307646817074584
@@ 5 3 -195.903113854093078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8021 %
Double Excitation Contribution : 1.1979 %
||T1||/||T2|| : 9.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.702224 |
| 3 7 | 1 1 | 24 | | 0.702224 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.023622 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.028003 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.028003 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | 0.023622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6709 %
Double Excitation Contribution : 1.3291 %
||T1||/||T2|| : 8.6160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.697604 |
| 3 7 | 1 1 | 24 | | 0.697604 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.029031 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.023213 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.023213 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.029031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5262 %
Double Excitation Contribution : 2.4738 %
||T1||/||T2|| : 6.2788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.973924 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.040341 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.040328 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.041191 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.050637 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.050637 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039206 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.032741 |
| 1 6 5 6 | 2 2 1 1 | 18 22 | 543 | 0.031623 |
| 7 7 3 7 | 2 2 1 1 | 16 24 | 591 | 0.031623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031457
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8868357597 24.1320285871
2 0.9323005097 25.3691873687
3 1.3942084929 37.9383429703
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.468667392854030
@@ 5 2 -196.423202642806615
@@ 5 3 -195.961294659565340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6532 %
Double Excitation Contribution (+/-): 0.1123 % / 0.2345 %
||T1||/||T2|| : 16.9515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.700088 |
| 3 7 | 1 1 | 24 | | 0.700088 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013269 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199653
Printed all double excitations greater than 0.011778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6065 %
Double Excitation Contribution (+/-): 0.1212 % / 0.2723 %
||T1||/||T2|| : 15.9110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704154 |
| 3 7 | 1 1 | 24 | | -0.704154 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013778 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199606
Printed all double excitations greater than 0.012545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2530 %
Double Excitation Contribution (+/-): 0.2743 % / 0.4726 %
||T1||/||T2|| : 11.5272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.211225 |
| 5 1 | 1 2 | 7 | | 0.964023 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.023256 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.024320 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.023256 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.024320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017285
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9485576709 25.8115672274
2 1.2802379408 34.8370464871
3 1.6682816489 45.3962529179
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.406945481636342
@@ 6 2 -196.075265211714509
@@ 6 3 -195.687221503636124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3918 %
Double Excitation Contribution : 1.6082 %
||T1||/||T2|| : 7.8220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.987052 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 1 1 | 2 18 | 800 | -0.025474 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.026200 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.048100 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039740 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.028478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4767 %
Double Excitation Contribution : 1.5233 %
||T1||/||T2|| : 8.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.984759 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.033047 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.026664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1666 %
Double Excitation Contribution : 3.8334 %
||T1||/||T2|| : 5.0086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.975045 |
+-----------------------------------------------------------------------------+
| 7 4 3 3 | 2 1 1 1 | 16 10 | 241 | 0.042590 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.053665 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.044040 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.069067 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | 577 | -0.041420 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.060539 |
| 2 1 5 1 | 1 1 1 2 | 12 6 | 582 | -0.041383 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.051227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196129
Printed all double excitations greater than 0.039158
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9387123674 25.5436628914
2 1.2267298204 33.3810164656
3 1.6490098382 44.8718402739
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.416790785129251
@@ 6 2 -196.128773332076918
@@ 6 3 -195.706493314284984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5169 %
Double Excitation Contribution (+/-): 0.1373 % / 0.3458 %
||T1||/||T2|| : 14.3529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.993576 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.022079 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.017321 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.019928 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.014223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5147 %
Double Excitation Contribution (+/-): 0.1596 % / 0.3256 %
||T1||/||T2|| : 14.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.980526 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.015717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.013932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7007 %
Double Excitation Contribution (+/-): 0.4037 % / 0.8956 %
||T1||/||T2|| : 8.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.975982 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.024721 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.033306 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | (+) 594 | 0.028416 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | (-) 594 | -0.029754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022797
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9485576709 25.8115672274
2 1.2802379408 34.8370464871
3 1.6682816489 45.3962529179
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.406945481636342
@@ 7 2 -196.075265211714509
@@ 7 3 -195.687221503636096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3918 %
Double Excitation Contribution : 1.6082 %
||T1||/||T2|| : 7.8220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.987052 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 5 1 1 | 5 19 | 1031 | -0.025474 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.028478 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.026200 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039740 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.048100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4767 %
Double Excitation Contribution : 1.5233 %
||T1||/||T2|| : 8.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.984759 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.026664 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.033047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1666 %
Double Excitation Contribution : 3.8334 %
||T1||/||T2|| : 5.0086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.975045 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 5 2 1 1 | 5 12 | 280 | 0.042590 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.053665 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.044040 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.051227 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.060539 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.069067 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | 810 | -0.041420 |
| 1 1 7 1 | 5 2 1 2 | 19 7 | 817 | -0.041383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196129
Printed all double excitations greater than 0.039158
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9387123674 25.5436628914
2 1.2267298204 33.3810164656
3 1.6490098382 44.8718402739
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.416790785129251
@@ 7 2 -196.128773332076889
@@ 7 3 -195.706493314284955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5169 %
Double Excitation Contribution (+/-): 0.1373 % / 0.3458 %
||T1||/||T2|| : 14.3529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.993576 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.017321 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.014223 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.019928 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.022079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5147 %
Double Excitation Contribution (+/-): 0.1596 % / 0.3256 %
||T1||/||T2|| : 14.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.980526 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.015717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.013932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7007 %
Double Excitation Contribution (+/-): 0.4037 % / 0.8956 %
||T1||/||T2|| : 8.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.975982 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.024721 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | (+) 825 | 0.028416 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | (-) 825 | -0.029754 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.033306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022797
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9654681826 26.2717256603
2 0.9661334251 26.2898278279
3 2.2328387039 60.7586318510
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.390034969868680
@@ 8 2 -196.389369727429198
@@ 8 3 -195.122664448596453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8021 %
Double Excitation Contribution : 1.1979 %
||T1||/||T2|| : 9.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.702227 |
| 3 6 | 1 1 | 8 | | 0.702221 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.022739 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.022739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8177 %
Double Excitation Contribution : 1.1823 %
||T1||/||T2|| : 9.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.702167 |
| 3 6 | 1 1 | 8 | | -0.702022 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.022610 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.022615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 60.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4206 %
Double Excitation Contribution : 2.5794 %
||T1||/||T2|| : 6.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | -0.697300 |
| 7 2 | 1 1 | 3 | | 0.697250 |
+-----------------------------------------------------------------------------+
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.035850 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.035855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197404
Printed all double excitations greater than 0.032121
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9323004945 25.3691869561
2 0.9680938584 26.3431739335
3 2.2045244619 59.9881621340
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.423202657968460
@@ 8 2 -196.387409294061143
@@ 8 3 -195.150978690574220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6065 %
Double Excitation Contribution (+/-): 0.1212 % / 0.2723 %
||T1||/||T2|| : 15.9110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704154 |
| 3 6 | 1 1 | 8 | | 0.704154 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.003187 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.003187 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004212 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.002522 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.002522 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004797 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.004797 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.002926 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003257 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.002926 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003257 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004212 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.007216 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.007216 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.004962 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.004824 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.004962 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.004824 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007952 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006384 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004160 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003889 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004585 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005361 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006384 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007952 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004585 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003889 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006457 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006457 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003652 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003477 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003652 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003477 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.005389 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004294 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004742 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005045 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004294 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.005389 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.003701 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.003690 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.003690 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010529 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.003701 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007283 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005881 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006071 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005601 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007283 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005881 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006071 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005045 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004271 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004271 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003352 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.007820 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002867 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004665 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004463 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005807 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.003031 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004405 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003062 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004758 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.003666 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005460 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003674 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003915 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003287 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.002682 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.002578 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002929 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003492 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.002997 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003568 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002977 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002840 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | (-) 554 | -0.002569 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003004 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005131 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.003625 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | 0.002557 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003352 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.007820 |
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002867 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004665 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005807 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | 0.003031 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004405 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004463 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.003666 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005460 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003674 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003915 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003062 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004758 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003287 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.002578 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.002929 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002682 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.002997 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | -0.002840 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003568 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003492 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002977 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003004 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.003625 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | (-) 940 | -0.002569 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | -0.002557 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005361 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004160 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003067 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.011085 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003067 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006342 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005601 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010529 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.009083 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.002590 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005974 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004742 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004791 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002890 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003242 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | 0.002611 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006599 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002890 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.002590 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002890 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003242 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | 0.002611 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006599 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002890 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009083 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005974 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006342 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.011085 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.004791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199606
Printed all double excitations greater than 0.002509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5766 %
Double Excitation Contribution (+/-): 0.1319 % / 0.2915 %
||T1||/||T2|| : 15.3357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704794 |
| 3 6 | 1 1 | 8 | | -0.704794 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003249 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.003249 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004285 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.002628 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.002628 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.004891 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.004891 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.002983 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003383 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.002983 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003383 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004285 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.007367 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.007367 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.005181 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.005028 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.005181 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.005028 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008162 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006527 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004211 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004002 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004773 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005557 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006527 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008162 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004773 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004002 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006580 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006580 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003808 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003659 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003808 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003659 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.002606 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.006569 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005088 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005435 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005379 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.002606 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.005088 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.006569 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.002909 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.003666 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.002909 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010943 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.003666 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007420 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.006227 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006358 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005722 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007420 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.006227 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006358 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005379 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004465 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004465 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003419 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.007981 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | 0.002914 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004699 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004446 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005930 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.003058 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004446 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003943 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.003723 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005517 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003713 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003943 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003308 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.002699 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003523 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003007 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003523 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | -0.002881 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002881 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002729 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.004077 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.003644 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006074 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004581 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.003419 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.007981 |
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002914 |
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | -0.003002 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.004699 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005930 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.003058 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004446 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004446 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.003723 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005517 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003713 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003943 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003943 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003308 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002699 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003007 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | 0.002881 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003523 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003523 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002881 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.002729 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004581 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005557 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004211 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003058 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011344 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | 0.003058 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.007531 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005722 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010943 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.009325 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002606 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.006050 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005435 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004859 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | 0.002929 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003276 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | -0.002644 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006681 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.002909 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.002606 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002929 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003276 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | 0.002644 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006681 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002909 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.009325 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006050 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007531 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.011344 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.004859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.002603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 59.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1292 %
Double Excitation Contribution (+/-): 0.2483 % / 0.6224 %
||T1||/||T2|| : 10.6697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.702541 |
| 7 2 | 1 1 | 3 | | 0.702541 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005402 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005402 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.006123 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.006123 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004460 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.004460 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.007363 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.007363 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004262 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.007009 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.007009 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.014004 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.012898 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.014004 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.012898 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.004262 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.006797 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007395 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.013685 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010992 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.013114 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007395 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.006797 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010992 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.013685 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.005398 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.005398 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.010036 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.012255 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.010036 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.012255 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.004730 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.004545 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.009412 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.010271 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.004545 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004253 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.004730 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.014757 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.017764 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.017764 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.014080 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.014757 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006243 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005370 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006952 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005925 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006243 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005370 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006952 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.010271 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.012042 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.012042 |
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005883 |
| 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | 0.004763 |
| 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | -0.003947 |
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | -0.003788 |
| 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | 0.004542 |
| 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | -0.004010 |
| 8 4 3 2 | 1 1 1 1 | 11 5 | (+) 362 | -0.004426 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.007500 |
| 5 1 2 3 | 4 2 1 1 | 8 7 | (-) 397 | -0.003803 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005698 |
| 8 5 3 7 | 1 3 1 1 | 11 16 | (-) 571 | 0.003788 |
| 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | -0.004763 |
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005883 |
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | -0.003788 |
| 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | 0.004542 |
| 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | 0.004010 |
| 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | -0.003947 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.007500 |
| 5 1 3 2 | 6 2 1 1 | 11 6 | (+) 742 | -0.004426 |
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | -0.004316 |
| 5 1 3 2 | 2 4 1 1 | 7 8 | (-) 776 | 0.003803 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005698 |
| 5 5 3 6 | 6 5 1 1 | 11 17 | (-) 951 | -0.003788 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.009726 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.012881 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004707 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.007132 |
| 7 1 2 1 | 2 5 1 2 | 4 10 | (-) 1100 | -0.003942 |
| 6 1 3 1 | 1 5 1 1 | 5 5 | (+) 1046 | 0.003871 |
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.007945 |
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.009811 |
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | -0.007300 |
| 3 1 6 1 | 2 4 1 2 | 9 9 | (+) 1094 | 0.003871 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.013114 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.007945 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004707 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.007132 |
| 2 1 7 1 | 2 5 1 1 | 11 5 | (-) 1052 | -0.003942 |
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.009726 |
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | -0.007300 |
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.009811 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.012881 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.004253 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005925 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.014080 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.009412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.003733
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -197.3555031525090158
Iter. 1: Coupled cluster CCSD energy : -197.3595991134168912
Iter. 2: Coupled cluster CCSD energy : -197.3625878316991020
Iter. 3: Coupled cluster CCSD energy : -197.3626172341072333
Iter. 4: Coupled cluster CCSD energy : -197.3626334369439235
Iter. 5: Coupled cluster CCSD energy : -197.3626336079031773
Iter. 6: Coupled cluster CCSD energy : -197.3626329963468606
Iter. 7: Coupled cluster CCSD energy : -197.3626329840070355
Iter. 8: Coupled cluster CCSD energy : -197.3626329749169770
CCSD energy converged to within 0.10D-07 is -197.362632974917
Final 2-norm of the CC vector function: 3.28506336D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.0242133406
Total RSTAR energy: -197.3555031525
Total CCSD energy: -197.3626329749
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3218881870 35.9704073400
2 1.4662369827 39.8983378800
3 1.6284549527 44.3125133865
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.040744787882431
@@ 1 2 -195.896395992183528
@@ 1 3 -195.734178022218828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7101 %
Double Excitation Contribution : 1.2899 %
||T1||/||T2|| : 8.7480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.699793 |
| 7 7 | 1 1 | 23 | | 0.699793 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.025999 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.025999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6391 %
Double Excitation Contribution : 2.3609 %
||T1||/||T2|| : 6.4309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.281481 |
| 5 5 | 1 1 | 15 | | -0.433364 |
| 6 6 | 1 1 | 21 | | 0.579982 |
| 7 7 | 1 1 | 23 | | 0.579982 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.033330 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.033330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0893 %
Double Excitation Contribution : 4.9107 %
||T1||/||T2|| : 4.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.197627 |
| 2 2 | 1 1 | 11 | | 0.247633 |
| 3 3 | 1 1 | 13 | | 0.247633 |
| 5 5 | 1 1 | 15 | | 0.784490 |
| 6 6 | 1 1 | 21 | | 0.291917 |
| 7 7 | 1 1 | 23 | | 0.291917 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.049407 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | 0.049407 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.084025 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.084025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195027
Printed all double excitations greater than 0.044320
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2052302705 32.7959839511
2 1.2693634097 34.5411354425
3 1.5110096555 41.1166642818
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.157402704453546
@@ 1 2 -196.093269565249216
@@ 1 3 -195.851623319377836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7000 %
Double Excitation Contribution (+/-): 0.1231 % / 0.1769 %
||T1||/||T2|| : 18.2299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.674889 |
| 7 7 | 1 1 | 23 | | 0.674889 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5998 %
Double Excitation Contribution (+/-): 0.0995 % / 0.3007 %
||T1||/||T2|| : 15.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.697949 |
| 7 7 | 1 1 | 23 | | -0.697949 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.012652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1845 %
Double Excitation Contribution (+/-): 0.1895 % / 0.6260 %
||T1||/||T2|| : 11.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.509583 |
| 5 5 | 1 1 | 15 | | 0.819065 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.022167 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.022167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018061
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7503220949 20.4173028066
2 1.6849962887 45.8510814042
3 1.7736939854 48.2646685073
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.612310879978679
@@ 2 2 -195.677636686216943
@@ 2 3 -195.588938989527406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6341 %
Double Excitation Contribution : 2.3659 %
||T1||/||T2|| : 6.4239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.986367 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.033869 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.062817 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.049915 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033647 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.056602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7960 %
Double Excitation Contribution : 2.2040 %
||T1||/||T2|| : 6.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.958551 |
| 5 6 | 2 1 | 14 | | 0.204675 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.032777 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.044887 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.032412 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033604 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.045351 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9595 %
Double Excitation Contribution : 2.0405 %
||T1||/||T2|| : 6.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.235808 |
| 5 6 | 2 1 | 14 | | 0.932418 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.042386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028569
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7144606525 19.4414633173
2 1.6457419218 44.7829157434
3 1.7094906381 46.5176065579
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.648172322446129
@@ 2 2 -195.716891053157894
@@ 2 3 -195.653142336773385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3122 %
Double Excitation Contribution (+/-): 0.1761 % / 0.5116 %
||T1||/||T2|| : 12.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.992613 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.031024 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021592 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.7829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4043 %
Double Excitation Contribution (+/-): 0.1184 % / 0.4772 %
||T1||/||T2|| : 12.9182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.921869 |
| 5 6 | 2 1 | 14 | | -0.316233 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.015840 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.015743 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015929 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.017928 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.015774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3607 %
Double Excitation Contribution (+/-): 0.1444 % / 0.4949 %
||T1||/||T2|| : 12.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.317846 |
| 5 6 | 2 1 | 14 | | 0.932532 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.017666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015992
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7503220949 20.4173028066
2 1.6849962887 45.8510814042
3 1.7736939854 48.2646685073
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.612310879978679
@@ 3 2 -195.677636686216943
@@ 3 3 -195.588938989527406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6341 %
Double Excitation Contribution : 2.3659 %
||T1||/||T2|| : 6.4239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.986367 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033647 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.056602 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.049915 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.062817 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.033869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7960 %
Double Excitation Contribution : 2.2040 %
||T1||/||T2|| : 6.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.958551 |
| 5 7 | 2 1 | 15 | | 0.204675 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.032777 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.044887 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.032412 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033670 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.045351 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9595 %
Double Excitation Contribution : 2.0405 %
||T1||/||T2|| : 6.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.235808 |
| 5 7 | 2 1 | 15 | | 0.932418 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.042386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028569
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7144606525 19.4414633173
2 1.6457419218 44.7829157434
3 1.7094906381 46.5176065579
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.648172322446129
@@ 3 2 -195.716891053157923
@@ 3 3 -195.653142336773385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3122 %
Double Excitation Contribution (+/-): 0.1761 % / 0.5116 %
||T1||/||T2|| : 12.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.992613 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025178 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.031024 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.7829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4043 %
Double Excitation Contribution (+/-): 0.1184 % / 0.4772 %
||T1||/||T2|| : 12.9182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.921869 |
| 5 7 | 2 1 | 15 | | -0.316233 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.015840 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.015743 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015774 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.017928 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.015929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3607 %
Double Excitation Contribution (+/-): 0.1444 % / 0.4949 %
||T1||/||T2|| : 12.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.317846 |
| 5 7 | 2 1 | 15 | | 0.932532 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.017666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015992
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3093015443 35.6279073693
2 1.3218877401 35.9703951785
3 1.8201040978 49.5275519081
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.053331430594085
@@ 4 2 -196.040745234810970
@@ 4 3 -195.542528877090660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6158 %
Double Excitation Contribution : 1.3842 %
||T1||/||T2|| : 8.4407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.698017 |
| 7 6 | 1 1 | 8 | | 0.698017 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010407 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006517 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005334 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005099 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009678 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004994 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009678 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005248 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005248 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006850 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006850 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010407 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004994 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009678 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009678 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010753 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011500 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011500 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006517 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005334 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005099 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005248 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005248 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006850 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006850 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011500 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010753 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011500 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007053 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007053 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008154 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007053 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007053 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008154 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008154 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008154 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.005997 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005854 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005854 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006269 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.005997 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006269 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007511 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022647 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014266 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.022647 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005997 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010682 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013498 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007980 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004894 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007511 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011192 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005854 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007511 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005997 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007980 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004894 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011192 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005854 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007511 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.022647 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010682 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014266 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.022647 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013498 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004958 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004958 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007775 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005943 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.005943 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005546 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007809 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007809 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007775 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005425 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.005943 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007809 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005546 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005943 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007809 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005425 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008329 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008329 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008329 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008329 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012741 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006257 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012143 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011754 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013362 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009529 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008475 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013945 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.013658 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014010 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.013658 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013945 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006257 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014010 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009529 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008475 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013945 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012143 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011754 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013362 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012741 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013945 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007194 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005248 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007349 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011431 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.005834 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005970 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.010510 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007194 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005248 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009427 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.010510 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005970 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011431 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.005834 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007349 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.004706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5002 %
Double Excitation Contribution : 1.4998 %
||T1||/||T2|| : 8.1040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.699048 |
| 7 6 | 1 1 | 8 | | 0.699048 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.029872 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.029872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0391 %
Double Excitation Contribution : 99.9609 %
||T1||/||T2|| : 0.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.011255 |
| 3 2 | 1 1 | 3 | | -0.011255 |
| 6 7 | 1 1 | 10 | | 0.008190 |
| 7 6 | 1 1 | 8 | | 0.008190 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.934318 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.262853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.003956
Printed all double excitations greater than 0.199961
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2693622599 34.5411041554
2 1.3092174512 35.6256190785
3 1.8387608335 50.0352275101
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.093270715031082
@@ 4 2 -196.053415523733293
@@ 4 3 -195.523872141435760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5998 %
Double Excitation Contribution (+/-): 0.0995 % / 0.3008 %
||T1||/||T2|| : 15.7753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.697948 |
| 7 6 | 1 1 | 8 | | 0.697948 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005061 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002762 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005042 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002563 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002886 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004844 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004992 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002887 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004539 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002621 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003103 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003463 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005061 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004992 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002887 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004539 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002886 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004844 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004607 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004264 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002779 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003768 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002615 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005705 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002762 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005042 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002563 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002621 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003463 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003103 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002615 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005705 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004607 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004264 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002779 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003768 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003485 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003485 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004048 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003475 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004048 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005108 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004967 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005108 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004967 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011783 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006978 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006085 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006728 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.002989 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008151 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004777 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007011 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002616 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004114 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003644 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002531 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002978 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005812 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002924 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003750 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002989 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002616 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004114 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003644 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002531 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002978 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005812 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002924 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003750 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006728 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008151 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004777 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006978 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011783 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006085 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007011 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003809 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002943 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002574 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003910 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003809 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002763 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002943 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003910 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002574 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002763 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004097 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003351 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004097 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006358 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003099 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005383 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005627 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.006901 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006594 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002803 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004610 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004173 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004578 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007587 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007221 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007587 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006892 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003099 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007221 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002803 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004610 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004173 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006892 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005383 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005627 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006901 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006594 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006358 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004578 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003367 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003152 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003732 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005349 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004890 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.003985 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004579 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003367 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003915 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004579 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.003985 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005349 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004890 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003152 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003915 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199599
Printed all double excitations greater than 0.002531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5301 %
Double Excitation Contribution (+/-): 0.1102 % / 0.3597 %
||T1||/||T2|| : 14.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.701290 |
| 7 6 | 1 1 | 8 | | -0.701290 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015453 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2671 %
Double Excitation Contribution (+/-): 0.1924 % / 1.5406 %
||T1||/||T2|| : 7.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.694442 |
| 3 2 | 1 1 | 3 | | 0.694442 |
+-----------------------------------------------------------------------------+
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.060335 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.060335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026328
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9630512356 26.2059571845
2 1.0452121526 28.4416694661
3 1.4547941999 39.5869639190
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.399581739362702
@@ 5 2 -196.317420822289847
@@ 5 3 -195.907838775051573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4666 %
Double Excitation Contribution : 1.5334 %
||T1||/||T2|| : 8.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.700952 |
| 3 7 | 1 1 | 24 | | 0.700952 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.034791 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027486 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.034791 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3462 %
Double Excitation Contribution : 1.6538 %
||T1||/||T2|| : 7.7116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.696335 |
| 3 7 | 1 1 | 24 | | 0.696335 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.034719 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.034719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2179 %
Double Excitation Contribution : 2.7821 %
||T1||/||T2|| : 5.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.970906 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.046972 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.042306 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.046034 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.048066 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.048066 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.041868 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.036124 |
| 1 6 5 6 | 2 2 1 1 | 18 22 | 543 | 0.033403 |
| 7 7 3 7 | 2 2 1 1 | 16 24 | 591 | 0.033403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033359
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8840223755 24.0554725102
2 0.9301891525 25.3117344162
3 1.3946768766 37.9510883391
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.478610599407233
@@ 5 2 -196.432443822433868
@@ 5 3 -195.967956098272424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6136 %
Double Excitation Contribution (+/-): 0.1070 % / 0.2793 %
||T1||/||T2|| : 16.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699889 |
| 3 7 | 1 1 | 24 | | 0.699889 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015319 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199613
Printed all double excitations greater than 0.012432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5576 %
Double Excitation Contribution (+/-): 0.1063 % / 0.3360 %
||T1||/||T2|| : 15.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.703883 |
| 3 7 | 1 1 | 24 | | -0.703883 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015782 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.013302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2235 %
Double Excitation Contribution (+/-): 0.2350 % / 0.5414 %
||T1||/||T2|| : 11.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.219947 |
| 5 1 | 1 2 | 7 | | 0.961571 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.018710 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.021342 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.024249 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.021342 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.024249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017624
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9439721129 25.6867878477
2 1.2775951656 34.7651329158
3 1.6618763804 45.2219566953
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.418660862014093
@@ 6 2 -196.085037809320681
@@ 6 3 -195.700756594563700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8188 %
Double Excitation Contribution : 2.1812 %
||T1||/||T2|| : 6.6967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.983957 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.030396 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.032228 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.030840 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.060611 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.042896 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.032162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0435 %
Double Excitation Contribution : 1.9565 %
||T1||/||T2|| : 7.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.982144 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.029063 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041258 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.028122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198034
Printed all double excitations greater than 0.027975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5519 %
Double Excitation Contribution : 8.4481 %
||T1||/||T2|| : 3.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.949887 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.181681 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.098659 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.078979 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.058154 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.061199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191366
Printed all double excitations greater than 0.058131
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9352789323 25.4502343699
2 1.2240041023 33.3068459033
3 1.6440164956 44.7359645097
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.427354042630583
@@ 6 2 -196.138628872580114
@@ 6 3 -195.718616479300550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4350 %
Double Excitation Contribution (+/-): 0.1198 % / 0.4453 %
||T1||/||T2|| : 13.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.993003 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.016937 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.025565 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.015535 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.022128 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4140 %
Double Excitation Contribution (+/-): 0.1574 % / 0.4286 %
||T1||/||T2|| : 13.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.979608 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7127 %
Double Excitation Contribution (+/-): 0.3418 % / 1.9456 %
||T1||/||T2|| : 6.5360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.971615 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.084168 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.052571 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.039305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030248
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9439721129 25.6867878477
2 1.2775951656 34.7651329158
3 1.6618763804 45.2219566953
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.418660862014093
@@ 7 2 -196.085037809320653
@@ 7 3 -195.700756594563700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8188 %
Double Excitation Contribution : 2.1812 %
||T1||/||T2|| : 6.6967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.983957 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.032228 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.030396 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.032162 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.030840 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.042896 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.060611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0435 %
Double Excitation Contribution : 1.9565 %
||T1||/||T2|| : 7.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.982144 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.029063 |
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.028122 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198034
Printed all double excitations greater than 0.027975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5519 %
Double Excitation Contribution : 8.4481 %
||T1||/||T2|| : 3.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.949887 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.181681 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.098659 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.058154 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.078979 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.061199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191366
Printed all double excitations greater than 0.058131
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9352789323 25.4502343699
2 1.2240041023 33.3068459033
3 1.6440164956 44.7359645097
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.427354042630583
@@ 7 2 -196.138628872580114
@@ 7 3 -195.718616479300550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4350 %
Double Excitation Contribution (+/-): 0.1198 % / 0.4453 %
||T1||/||T2|| : 13.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.993003 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.015535 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016903 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.016937 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.022128 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.025565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4140 %
Double Excitation Contribution (+/-): 0.1574 % / 0.4286 %
||T1||/||T2|| : 13.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.979608 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7127 %
Double Excitation Contribution (+/-): 0.3418 % / 1.9456 %
||T1||/||T2|| : 6.5360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.971615 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.084168 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.052571 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.039305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030248
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9630512357 26.2059571881
2 0.9634553809 26.2169545383
3 1.9072449424 51.8987749105
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.399581739230854
@@ 8 2 -196.399177594036900
@@ 8 3 -195.455388032504317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4666 %
Double Excitation Contribution : 1.5334 %
||T1||/||T2|| : 8.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700959 |
| 3 6 | 1 1 | 8 | | 0.700944 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.029646 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.029646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5064 %
Double Excitation Contribution : 1.4936 %
||T1||/||T2|| : 8.1210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700904 |
| 3 6 | 1 1 | 8 | | -0.700903 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.029336 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.029337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0434 %
Double Excitation Contribution : 99.9566 %
||T1||/||T2|| : 0.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.013058 |
| 3 6 | 1 1 | 8 | | 0.013057 |
| 6 3 | 1 1 | 5 | | 0.006524 |
| 7 2 | 1 1 | 3 | | -0.006521 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.699522 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.699546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004167
Printed all double excitations greater than 0.199957
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9301883660 25.3117130148
2 0.9653901132 26.2696012827
3 1.8909519346 51.4554196137
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.432444608920548
@@ 8 2 -196.397242861720741
@@ 8 3 -195.471681040363364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5576 %
Double Excitation Contribution (+/-): 0.1063 % / 0.3361 %
||T1||/||T2|| : 15.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.703883 |
| 3 6 | 1 1 | 8 | | 0.703883 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014163 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.013302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5126 %
Double Excitation Contribution (+/-): 0.1202 % / 0.3671 %
||T1||/||T2|| : 14.2895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704470 |
| 3 6 | 1 1 | 8 | | -0.704470 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014384 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0211 %
Double Excitation Contribution (+/-): 0.0843 % / 99.8946 %
||T1||/||T2|| : 0.0145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.007334 |
| 3 6 | 1 1 | 8 | | 0.007334 |
| 6 3 | 1 1 | 5 | | -0.007114 |
| 7 2 | 1 1 | 3 | | -0.007114 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.698594 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.698594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.002905
Printed all double excitations greater than 0.199979
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -197.3626329749169770
Iter. 1: Coupled cluster CC3 energy : -197.3660795805555495
Iter. 2: Coupled cluster CC3 energy : -197.3659443021336699
Iter. 3: Coupled cluster CC3 energy : -197.3659717048861069
Iter. 4: Coupled cluster CC3 energy : -197.3659741168776236
Iter. 5: Coupled cluster CC3 energy : -197.3659737897651780
Iter. 6: Coupled cluster CC3 energy : -197.3659738157308539
Iter. 7: Coupled cluster CC3 energy : -197.3659738210316164
CC3 energy converged to within 0.10D-07 is -197.365973821032
Final 2-norm of the CC vector function: 2.24427827D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.0242133406
Total RSTAR energy: -197.3626329749
Total CC3 energy: -197.3659738210
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.628455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3224282869 35.9851042063
2 1.4649963883 39.8645795871
3 1.6114667823 43.8502417552
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.043545534081858
@@ 1 2 -195.900977432771953
@@ 1 3 -195.754507038714934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6383 %
Double Excitation Contribution : 1.3617 %
||T1||/||T2|| : 8.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.699427 |
| 7 7 | 1 1 | 23 | | 0.699427 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026695 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8160 %
Double Excitation Contribution : 3.1840 %
||T1||/||T2|| : 5.5142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.269660 |
| 5 5 | 1 1 | 15 | | -0.422004 |
| 6 6 | 1 1 | 21 | | 0.584115 |
| 7 7 | 1 1 | 23 | | 0.584115 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.061929 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.061929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6863 %
Double Excitation Contribution : 25.3137 %
||T1||/||T2|| : 1.7177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.208413 |
| 3 3 | 1 1 | 13 | | 0.208413 |
| 5 5 | 1 1 | 15 | | 0.688069 |
| 6 6 | 1 1 | 21 | | 0.298396 |
| 7 7 | 1 1 | 23 | | 0.298396 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.312272 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.312272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.172842
Printed all double excitations greater than 0.100625
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= 1.611467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322424 35.984990
2 1.465009 39.864933
3 1.611734 43.857511
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= 1.611734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322424 35.984992
2 1.465009 39.864932
3 1.611732 43.857450
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.754242156113577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6383 %
Double Excitation Contribution : 1.3617 %
||T1||/||T2|| : 8.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.699427 |
| 7 7 | 1 1 | 23 | | 0.699427 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026695 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8234 %
Double Excitation Contribution : 3.1766 %
||T1||/||T2|| : 5.5209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.269722 |
| 5 5 | 1 1 | 15 | | -0.422005 |
| 6 6 | 1 1 | 21 | | 0.584128 |
| 7 7 | 1 1 | 23 | | 0.584128 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.061687 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.061687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.0193 %
Double Excitation Contribution : 24.9807 %
||T1||/||T2|| : 1.7329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.208994 |
| 3 3 | 1 1 | 13 | | 0.208994 |
| 5 5 | 1 1 | 15 | | 0.689950 |
| 6 6 | 1 1 | 21 | | 0.298429 |
| 7 7 | 1 1 | 23 | | 0.298429 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.309833 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.309833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.173227
Printed all double excitations greater than 0.099961
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= 1.465009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322408 35.984544
2 1.465113 39.867748
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= 1.465113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322408 35.984544
2 1.465113 39.867748
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.900860990118503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6407 %
Double Excitation Contribution : 1.3593 %
||T1||/||T2|| : 8.5185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.699435 |
| 7 7 | 1 1 | 23 | | 0.699435 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026661 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8816 %
Double Excitation Contribution : 3.1184 %
||T1||/||T2|| : 5.5738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.270269 |
| 5 5 | 1 1 | 15 | | -0.422054 |
| 6 6 | 1 1 | 21 | | 0.584203 |
| 7 7 | 1 1 | 23 | | 0.584203 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.059764 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.059764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035318
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.322408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322393 35.984143
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.043580847448339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6428 %
Double Excitation Contribution : 1.3572 %
||T1||/||T2|| : 8.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.699443 |
| 7 7 | 1 1 | 23 | | 0.699443 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.026628 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.026628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023300
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.511010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2065233428 32.8311702379
2 1.2699889895 34.5581583345
3 1.5158248364 41.2476920190
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.159450478278586
@@ 1 2 -196.095984831574327
@@ 1 3 -195.850148984605227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6834 %
Double Excitation Contribution (+/-): 0.1288 % / 0.1877 %
||T1||/||T2|| : 17.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.675157 |
| 7 7 | 1 1 | 23 | | 0.675157 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5778 %
Double Excitation Contribution (+/-): 0.1058 % / 0.3163 %
||T1||/||T2|| : 15.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.697739 |
| 7 7 | 1 1 | 23 | | -0.697739 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.012995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0820 %
Double Excitation Contribution (+/-): 0.2237 % / 0.6943 %
||T1||/||T2|| : 10.3888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.511867 |
| 5 5 | 1 1 | 15 | | 0.817058 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.023948 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.023948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019163
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= 1.515825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.206526 32.831231
2 1.269991 34.558203
3 1.515834 41.247933
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.850140128435896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6834 %
Double Excitation Contribution (+/-): 0.1288 % / 0.1877 %
||T1||/||T2|| : 17.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.675157 |
| 7 7 | 1 1 | 23 | | 0.675157 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5778 %
Double Excitation Contribution (+/-): 0.1058 % / 0.3163 %
||T1||/||T2|| : 15.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.697739 |
| 7 7 | 1 1 | 23 | | -0.697739 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.012995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0820 %
Double Excitation Contribution (+/-): 0.2237 % / 0.6943 %
||T1||/||T2|| : 10.3888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.511868 |
| 5 5 | 1 1 | 15 | | 0.817059 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.023948 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.023948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019163
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.269991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.206454 32.829295
2 1.269956 34.557248
Converged root to diff. 0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.096018282101625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6842 %
Double Excitation Contribution (+/-): 0.1285 % / 0.1873 %
||T1||/||T2|| : 17.7673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.675158 |
| 7 7 | 1 1 | 23 | | 0.675158 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5788 %
Double Excitation Contribution (+/-): 0.1056 % / 0.3156 %
||T1||/||T2|| : 15.3760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.697748 |
| 7 7 | 1 1 | 23 | | -0.697748 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.018923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012980
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.206454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.206428 32.828587
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.159545394505756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6842 %
Double Excitation Contribution (+/-): 0.1285 % / 0.1873 %
||T1||/||T2|| : 17.7673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.675158 |
| 7 7 | 1 1 | 23 | | 0.675158 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011239
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.773694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7575332544 20.6135284369
2 1.6867436870 45.8986305313
3 1.7722691524 48.2258968304
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.608440566645839
@@ 2 2 -195.679230134009089
@@ 2 3 -195.593704668596814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2900 %
Double Excitation Contribution : 2.7100 %
||T1||/||T2|| : 5.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.984557 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037358 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.068582 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055436 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035713 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.062541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5699 %
Double Excitation Contribution : 2.4301 %
||T1||/||T2|| : 6.3364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.955755 |
| 5 6 | 2 1 | 14 | | 0.210213 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033685 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.046618 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.033391 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034487 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.046797 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.034544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5223 %
Double Excitation Contribution : 2.4777 %
||T1||/||T2|| : 6.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.216682 |
| 5 6 | 2 1 | 14 | | 0.932814 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.057018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031481
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= 1.772269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757530 20.613427
2 1.686743 45.898608
3 1.772270 48.225914
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.593704042617048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2900 %
Double Excitation Contribution : 2.7100 %
||T1||/||T2|| : 5.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.984557 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037358 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.068582 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055436 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035713 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.062541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5699 %
Double Excitation Contribution : 2.4301 %
||T1||/||T2|| : 6.3364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.955756 |
| 5 6 | 2 1 | 14 | | 0.210210 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033685 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.046618 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.033391 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034487 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.046797 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.034544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5223 %
Double Excitation Contribution : 2.4777 %
||T1||/||T2|| : 6.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.216682 |
| 5 6 | 2 1 | 14 | | 0.932815 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.057018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031481
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= 1.686743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757331 20.608037
2 1.686706 45.897595
Converged root to diff. 0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.679268183908277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2980 %
Double Excitation Contribution : 2.7020 %
||T1||/||T2|| : 6.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.984599 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037272 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.068450 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055299 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035662 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.062396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5741 %
Double Excitation Contribution : 2.4259 %
||T1||/||T2|| : 6.3420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.955798 |
| 5 6 | 2 1 | 14 | | 0.210147 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.033675 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.046594 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.033380 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034477 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.046781 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.034535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.031151
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755696 20.563547
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.755696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755694 20.563477
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.610279923193389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3655 %
Double Excitation Contribution : 2.6345 %
||T1||/||T2|| : 6.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.984950 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.036567 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.067284 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.054147 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.035231 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.061225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.032462
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.709491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7219242200 19.6445573197
2 1.6471201482 44.8204191926
3 1.7079019136 46.4743751644
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.644049601073959
@@ 2 2 -195.718853672834399
@@ 2 3 -195.658071907413841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2144 %
Double Excitation Contribution (+/-): 0.2013 % / 0.5843 %
||T1||/||T2|| : 11.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.991999 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018367 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033971 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024143 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.1300 % / 0.5273 %
||T1||/||T2|| : 12.2932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.914570 |
| 5 6 | 2 1 | 14 | | -0.333924 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016293 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016221 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.018419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2525 %
Double Excitation Contribution (+/-): 0.1627 % / 0.5847 %
||T1||/||T2|| : 11.5234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.338582 |
| 5 6 | 2 1 | 14 | | 0.924355 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018837 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.019516 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.018337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017291
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= 1.707902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721919 19.644421
2 1.647119 44.820389
3 1.707902 46.474382
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 -195.658071641039413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2144 %
Double Excitation Contribution (+/-): 0.2013 % / 0.5843 %
||T1||/||T2|| : 11.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.991999 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018367 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033971 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024143 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.1300 % / 0.5273 %
||T1||/||T2|| : 12.2932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.914573 |
| 5 6 | 2 1 | 14 | | -0.333915 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016293 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016221 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.018419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2525 %
Double Excitation Contribution (+/-): 0.1627 % / 0.5847 %
||T1||/||T2|| : 11.5234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.338572 |
| 5 6 | 2 1 | 14 | | 0.924358 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018837 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.019516 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | 0.018337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017291
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= 1.647119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721781 19.640648
2 1.647100 44.819876
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.718873635111436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2160 %
Double Excitation Contribution (+/-): 0.2008 % / 0.5832 %
||T1||/||T2|| : 11.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.992009 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018339 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033931 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.024101 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3432 %
Double Excitation Contribution (+/-): 0.1299 % / 0.5269 %
||T1||/||T2|| : 12.2989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.914587 |
| 5 6 | 2 1 | 14 | | -0.333900 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | -0.016288 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016216 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.018412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016208
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720125 19.595591
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.720125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720122 19.595503
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.645852296701264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2351 %
Double Excitation Contribution (+/-): 0.1959 % / 0.5690 %
||T1||/||T2|| : 11.3899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.992123 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.017981 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.033337 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.023552 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.027240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017492
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.773694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7575332544 20.6135284369
2 1.6867436870 45.8986305313
3 1.7722691524 48.2258968304
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.608440566645839
@@ 3 2 -195.679230134009117
@@ 3 3 -195.593704668596814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2900 %
Double Excitation Contribution : 2.7100 %
||T1||/||T2|| : 5.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.984557 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035713 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.062541 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055436 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.068582 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5699 %
Double Excitation Contribution : 2.4301 %
||T1||/||T2|| : 6.3364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.955755 |
| 5 7 | 2 1 | 15 | | 0.210213 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033685 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.046618 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.033391 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034544 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.046797 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.034487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5223 %
Double Excitation Contribution : 2.4777 %
||T1||/||T2|| : 6.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.216682 |
| 5 7 | 2 1 | 15 | | 0.932814 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.057018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031481
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= 1.772269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757530 20.613427
2 1.686743 45.898608
3 1.772270 48.225914
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.593704042617048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2900 %
Double Excitation Contribution : 2.7100 %
||T1||/||T2|| : 5.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.984557 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035713 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.062541 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055436 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.068582 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5699 %
Double Excitation Contribution : 2.4301 %
||T1||/||T2|| : 6.3364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.955756 |
| 5 7 | 2 1 | 15 | | 0.210210 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033685 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.046618 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.033391 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034544 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.046797 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.034487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5223 %
Double Excitation Contribution : 2.4777 %
||T1||/||T2|| : 6.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.216682 |
| 5 7 | 2 1 | 15 | | 0.932815 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.057018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031481
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= 1.686743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757331 20.608037
2 1.686706 45.897595
Converged root to diff. 0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.679268183908277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2980 %
Double Excitation Contribution : 2.7020 %
||T1||/||T2|| : 6.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.984599 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035662 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.062396 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055299 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.068450 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5741 %
Double Excitation Contribution : 2.4259 %
||T1||/||T2|| : 6.3420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.955798 |
| 5 7 | 2 1 | 15 | | 0.210147 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.033675 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.046594 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.033380 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.034535 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.046781 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.034477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.031151
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755696 20.563547
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.755696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755694 20.563477
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.610279923193389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3655 %
Double Excitation Contribution : 2.6345 %
||T1||/||T2|| : 6.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.984950 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.035231 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.061225 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.054147 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.067284 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.036567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.032462
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.709491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7219242200 19.6445573197
2 1.6471201482 44.8204191926
3 1.7079019136 46.4743751644
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.644049601073931
@@ 3 2 -195.718853672834427
@@ 3 3 -195.658071907413841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2144 %
Double Excitation Contribution (+/-): 0.2013 % / 0.5843 %
||T1||/||T2|| : 11.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.991999 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027822 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033971 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018367 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.1300 % / 0.5273 %
||T1||/||T2|| : 12.2932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.914570 |
| 5 7 | 2 1 | 15 | | -0.333924 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016293 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.018419 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2525 %
Double Excitation Contribution (+/-): 0.1627 % / 0.5847 %
||T1||/||T2|| : 11.5234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.338582 |
| 5 7 | 2 1 | 15 | | 0.924355 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018837 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.018337 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.019516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017291
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= 1.707902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721919 19.644421
2 1.647119 44.820389
3 1.707902 46.474382
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 -195.658071641039413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2144 %
Double Excitation Contribution (+/-): 0.2013 % / 0.5843 %
||T1||/||T2|| : 11.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.991999 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027822 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033971 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018367 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.1300 % / 0.5273 %
||T1||/||T2|| : 12.2932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.914573 |
| 5 7 | 2 1 | 15 | | -0.333915 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016293 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.018419 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2525 %
Double Excitation Contribution (+/-): 0.1627 % / 0.5847 %
||T1||/||T2|| : 11.5234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.338572 |
| 5 7 | 2 1 | 15 | | 0.924358 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018837 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | 0.018337 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.019516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017291
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= 1.647119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.721781 19.640648
2 1.647100 44.819876
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.718873635111464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2160 %
Double Excitation Contribution (+/-): 0.2008 % / 0.5832 %
||T1||/||T2|| : 11.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.992009 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027783 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033931 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018339 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.024101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3432 %
Double Excitation Contribution (+/-): 0.1299 % / 0.5269 %
||T1||/||T2|| : 12.2989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.914587 |
| 5 7 | 2 1 | 15 | | -0.333900 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | -0.016288 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.018412 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016208
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.721781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720125 19.595591
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.720125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720122 19.595503
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.645852296701264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2351 %
Double Excitation Contribution (+/-): 0.1959 % / 0.5690 %
||T1||/||T2|| : 11.3899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.992123 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.027240 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.033337 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.017981 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.023552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017492
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.820104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3099048474 35.6443240810
2 1.3224561869 35.9858634013
3 1.6101230017 43.8136756256
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.056068973635860
@@ 4 2 -196.043517634177306
@@ 4 3 -195.755850819294722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5439 %
Double Excitation Contribution : 1.4561 %
||T1||/||T2|| : 8.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.697630 |
| 7 6 | 1 1 | 8 | | 0.697630 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010538 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.007004 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005500 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005154 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009811 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005229 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009811 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005393 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005393 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006912 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006912 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010538 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005229 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009811 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009811 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011287 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011629 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011629 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.007004 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005500 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005154 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005393 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005393 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006912 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006912 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011629 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011287 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011629 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007260 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007260 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008227 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007260 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007260 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008227 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008227 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008227 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006120 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005977 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005977 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.005983 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006120 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.005983 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007636 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023304 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014155 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023304 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006120 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010427 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013886 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007860 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004862 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007636 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011430 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005977 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007636 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006120 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007860 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004862 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011430 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005977 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007636 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023304 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010427 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014155 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023304 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013886 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007910 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006044 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006044 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005749 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007960 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007960 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007910 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005512 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006044 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007960 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005749 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006044 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007960 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005512 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008606 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008606 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008606 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008606 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013139 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006476 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012528 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.012009 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013692 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009766 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008589 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014336 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014046 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014267 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014046 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014336 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006476 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014267 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009766 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008589 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014336 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012528 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.012009 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013692 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013139 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014336 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007433 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005359 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008500 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011735 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006982 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006818 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011070 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007433 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005359 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009677 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011070 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006818 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011735 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006982 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008500 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.004827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4079 %
Double Excitation Contribution : 1.5921 %
||T1||/||T2|| : 7.8620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.698607 |
| 7 6 | 1 1 | 8 | | 0.698607 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030637 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0125 %
Double Excitation Contribution : 99.9875 %
||T1||/||T2|| : 0.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.002543 |
| 3 2 | 1 1 | 3 | | -0.002543 |
| 6 7 | 1 1 | 10 | | 0.007412 |
| 7 6 | 1 1 | 8 | | 0.007412 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.951081 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.233311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.002240
Printed all double excitations greater than 0.199987
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= 1.610123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.309871 35.643417
2 1.322426 35.985034
3 1.621435 44.121484
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= 1.621435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.309874 35.643486
2 1.322428 35.985099
3 1.620861 44.105865
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= 1.620861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.309874 35.643482
2 1.322428 35.985096
3 1.620890 44.106660
Converged root to diff. -0.000029 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.745083831255243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5470 %
Double Excitation Contribution : 1.4530 %
||T1||/||T2|| : 8.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.697645 |
| 7 6 | 1 1 | 8 | | 0.697645 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010536 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006976 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005496 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005153 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009808 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005219 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009808 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005389 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005389 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006911 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006911 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010536 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005219 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009808 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009808 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011266 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011626 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011626 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006976 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005496 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005153 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005389 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005389 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006911 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006911 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011626 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011266 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011626 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007255 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007255 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008225 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007255 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007255 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008225 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008225 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008225 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006117 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005974 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005974 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.005995 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006117 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.005995 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007633 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023259 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014143 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023259 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006117 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010417 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013858 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007853 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004864 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007633 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011414 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005974 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007633 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006117 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007853 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004864 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011414 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005974 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007633 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023259 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010417 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014143 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023259 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013858 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007907 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006042 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006042 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005744 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007955 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007955 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007907 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005510 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006042 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007955 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005744 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006042 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007955 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005510 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008599 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008599 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008599 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008599 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013125 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006470 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012507 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.012006 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013683 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009763 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008589 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014319 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014027 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014264 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014027 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014319 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006470 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014264 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009763 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008589 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014319 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012507 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.012006 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013683 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013125 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014319 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007428 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005358 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008459 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011728 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006939 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006788 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011056 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007428 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005358 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009672 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011056 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006788 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011728 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006939 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008459 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.004822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4125 %
Double Excitation Contribution : 1.5875 %
||T1||/||T2|| : 7.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.698625 |
| 7 6 | 1 1 | 8 | | 0.698625 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030585 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0135 %
Double Excitation Contribution : 99.9865 %
||T1||/||T2|| : 0.0116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.002650 |
| 3 2 | 1 1 | 3 | | -0.002650 |
| 6 7 | 1 1 | 10 | | 0.007701 |
| 7 6 | 1 1 | 8 | | 0.007701 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.950156 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.235187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.002327
Printed all double excitations greater than 0.199986
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= 1.322428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.309835 35.642418
2 1.322393 35.984152
Converged root to diff. 0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.043580515607800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5511 %
Double Excitation Contribution : 1.4489 %
||T1||/||T2|| : 8.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.697661 |
| 7 6 | 1 1 | 8 | | 0.697661 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010531 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006948 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005490 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005152 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009804 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005208 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009804 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005385 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005385 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006910 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006910 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010531 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005208 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009804 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009804 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011241 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011622 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011622 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006948 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005490 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005152 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005385 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005385 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006910 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006910 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011622 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011241 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011622 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007248 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007248 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008224 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007248 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007248 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008224 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008224 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008224 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006113 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005970 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005970 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006010 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006113 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006010 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007629 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023204 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014129 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023204 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006113 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010409 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013824 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007846 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004866 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007629 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011394 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005970 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007629 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006113 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007846 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004866 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011394 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005970 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007629 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023204 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010409 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014129 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023204 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013824 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007903 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006039 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006039 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005737 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007950 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007950 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007903 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005508 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006039 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007950 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005737 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006039 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007950 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005508 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008589 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008589 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008589 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008589 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013106 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006461 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012481 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011998 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013671 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009756 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008586 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014300 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014002 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014255 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014002 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014300 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006461 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014255 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009756 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008586 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014300 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012481 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011998 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013671 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013106 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014300 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007421 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005357 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008404 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011720 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006883 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006749 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011036 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007421 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005357 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009667 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011036 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006749 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011720 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006883 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008404 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4181 %
Double Excitation Contribution : 1.5819 %
||T1||/||T2|| : 7.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.698646 |
| 7 6 | 1 1 | 8 | | 0.698646 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030517 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025154
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.309835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.309832 35.642352
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.056141447430974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5511 %
Double Excitation Contribution : 1.4489 %
||T1||/||T2|| : 8.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.697661 |
| 7 6 | 1 1 | 8 | | 0.697661 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010531 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.006948 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005490 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005152 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009804 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005208 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009804 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005385 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005385 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006910 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006910 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010531 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005208 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009804 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009804 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.011241 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011622 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011622 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.006948 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005490 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005152 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005385 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005385 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006910 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006910 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011622 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.011241 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011622 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007248 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007248 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008224 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007248 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007248 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008224 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008224 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008224 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006113 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005970 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005970 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006010 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006113 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006010 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007629 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023204 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014129 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023204 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006113 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.010409 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013824 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.007846 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.004866 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007629 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.011394 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005970 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007629 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006113 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.007846 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.004866 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.011394 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005970 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007629 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023204 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.010409 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.014129 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023204 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013824 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.004951 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.004951 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007903 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.006039 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006039 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.005737 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.007950 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007950 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007903 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005508 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006039 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007950 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.005737 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006039 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.007950 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005508 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008589 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008589 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008589 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008589 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013106 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.006461 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.012481 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011998 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.013671 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009756 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008586 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014300 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.014002 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.014255 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.014002 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014300 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.006461 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014255 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.009756 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008586 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014300 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.012481 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011998 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.013671 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013106 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014300 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007421 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005357 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.008404 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011720 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006883 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006749 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.011036 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007421 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005357 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009667 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.011036 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006749 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011720 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006883 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.008404 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004815
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.838761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2700470399 34.5597379672
2 1.3100643645 35.6486647627
3 1.5550137549 42.3140767359
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.095926781141685
@@ 4 2 -196.055909456513604
@@ 4 3 -195.810960066148169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5762 %
Double Excitation Contribution (+/-): 0.1063 % / 0.3175 %
||T1||/||T2|| : 15.3293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.697740 |
| 7 6 | 1 1 | 8 | | 0.697740 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005132 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002833 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005332 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002913 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004910 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002641 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005190 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002924 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004615 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002706 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003151 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003507 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005132 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002641 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005190 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002924 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004615 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002913 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004910 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004964 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004435 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002856 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003802 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002623 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005768 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002833 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005332 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002706 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003507 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003151 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002623 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005768 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004964 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004435 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002856 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003802 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003599 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003599 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004098 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003531 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004098 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005465 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005110 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005465 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005110 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012185 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006955 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006191 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006824 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003048 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008589 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004673 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007214 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004076 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003757 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.003001 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005925 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002982 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003806 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003048 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004076 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003757 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003001 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005925 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002982 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003806 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006824 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008589 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004673 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006955 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012185 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006191 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007214 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003874 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002990 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002616 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003982 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003874 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002811 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002990 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003982 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002616 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002811 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004245 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003444 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004245 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006543 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003201 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005560 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005755 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007111 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006750 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002879 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004724 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004226 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004736 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007864 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007355 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007864 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007088 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003201 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007355 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002879 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004724 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004226 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007088 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005560 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005755 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007111 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006750 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006543 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004736 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003485 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003663 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003802 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005497 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005469 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004345 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004829 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003485 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004004 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004829 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004345 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005497 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005469 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003663 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004004 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.002604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4968 %
Double Excitation Contribution (+/-): 0.1188 % / 0.3844 %
||T1||/||T2|| : 14.0612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.701060 |
| 7 6 | 1 1 | 8 | | -0.701060 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015936 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0673 %
Double Excitation Contribution (+/-): 0.1896 % / 99.7430 %
||T1||/||T2|| : 0.0260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.017601 |
| 7 6 | 1 1 | 8 | | -0.017601 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.951607 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.231303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.005190
Printed all double excitations greater than 0.199933
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= 1.555014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.269994 34.558302
2 1.310007 35.647107
3 1.570982 42.748608
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= 1.570982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270000 34.558455
2 1.310013 35.647278
3 1.570154 42.726076
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= 1.570154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270000 34.558447
2 1.310013 35.647269
3 1.570198 42.727249
Converged root to diff. -0.000043 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.795776278470470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5776 %
Double Excitation Contribution (+/-): 0.1059 % / 0.3165 %
||T1||/||T2|| : 15.3542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.697746 |
| 7 6 | 1 1 | 8 | | 0.697746 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005130 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002831 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005322 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002601 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002912 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004907 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002637 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005181 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002922 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004612 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002704 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003150 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003506 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005130 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002637 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005181 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002922 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004612 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002912 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004907 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004942 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004428 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002853 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003800 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002622 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005766 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002831 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005322 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002601 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002704 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003506 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003150 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002622 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005766 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004942 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004428 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002853 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003800 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003596 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003596 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004096 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003529 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004096 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005445 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005105 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005445 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005105 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012150 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006945 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006188 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006809 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003047 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008554 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004666 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007196 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004072 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003751 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002995 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005916 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002980 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003804 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003047 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004072 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003751 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002995 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005916 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002980 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003804 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006809 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008554 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004666 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006945 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012150 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006188 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007196 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003872 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002988 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002614 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003979 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003872 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002810 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002988 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003979 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002614 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002810 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004241 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003442 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004241 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006534 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003197 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005544 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005750 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007104 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006745 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002876 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004720 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004225 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004727 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007844 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007350 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007844 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007078 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003197 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007350 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002876 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004720 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004225 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007078 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005544 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005750 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007104 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006745 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006534 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004727 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003482 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003637 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003802 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005494 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005440 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004324 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004822 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003482 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004004 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004822 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004324 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005494 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005440 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003637 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004004 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.002600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4989 %
Double Excitation Contribution (+/-): 0.1183 % / 0.3828 %
||T1||/||T2|| : 14.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.701069 |
| 7 6 | 1 1 | 8 | | -0.701069 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015900 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0745 %
Double Excitation Contribution (+/-): 0.1938 % / 99.7317 %
||T1||/||T2|| : 0.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.018522 |
| 7 6 | 1 1 | 8 | | -0.018522 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.950306 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.233802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.005459
Printed all double excitations greater than 0.199925
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= 1.310013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.269960 34.557378
2 1.309968 35.646042
Converged root to diff. 0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.056005846746530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5786 %
Double Excitation Contribution (+/-): 0.1056 % / 0.3158 %
||T1||/||T2|| : 15.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.697753 |
| 7 6 | 1 1 | 8 | | 0.697753 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005127 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002830 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005311 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002600 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002910 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004904 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002633 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005172 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002920 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004609 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002702 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003148 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003505 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005127 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002633 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005172 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002920 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004609 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002910 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004904 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004931 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004424 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002852 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003799 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002621 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005764 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002830 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005311 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002600 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002702 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003505 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003148 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002621 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005764 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004931 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004424 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002852 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003799 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003593 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003593 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004095 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003527 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004095 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005434 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005099 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005434 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005099 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012132 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006940 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006183 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006798 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003045 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008533 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004661 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007185 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004069 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003745 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002991 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005909 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002979 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003803 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003045 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004069 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003745 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002991 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005909 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002979 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003803 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006798 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008533 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004661 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006940 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012132 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006183 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007185 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003870 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002987 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002612 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003977 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003870 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002809 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002987 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003977 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002612 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002809 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004237 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003439 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004237 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006526 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003192 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005536 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005744 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007096 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006739 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002873 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004716 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004223 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004718 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007834 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007344 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007834 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007068 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003192 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007344 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002873 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004716 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004223 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007068 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005536 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005744 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007096 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006739 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006526 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004718 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003477 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003621 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003798 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005488 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005423 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004313 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004814 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003477 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003999 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004814 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004313 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005488 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005423 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003621 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003999 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.002597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5005 %
Double Excitation Contribution (+/-): 0.1179 % / 0.3815 %
||T1||/||T2|| : 14.1144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.701074 |
| 7 6 | 1 1 | 8 | | -0.701074 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015865 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014135
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.269960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.269948 34.557040
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.096025921554713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5786 %
Double Excitation Contribution (+/-): 0.1056 % / 0.3158 %
||T1||/||T2|| : 15.3723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.697753 |
| 7 6 | 1 1 | 8 | | 0.697753 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005127 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002830 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005311 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002600 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002910 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004904 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002633 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005172 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.002920 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004609 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002702 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003148 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003505 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005127 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002633 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005172 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002920 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004609 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002910 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004904 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004931 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.004424 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002852 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003799 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002621 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005764 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002830 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005311 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002600 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002702 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003505 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003148 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002621 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005764 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004931 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.004424 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002852 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003799 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003593 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003593 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.004095 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003527 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.004095 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005434 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005099 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005434 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005099 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012132 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006940 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006183 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006798 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.003045 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008533 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004661 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.007185 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004069 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003745 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002991 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005909 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002979 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003803 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.003045 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004069 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003745 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002991 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005909 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002979 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003803 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006798 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008533 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004661 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006940 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012132 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006183 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.007185 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003870 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002987 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | -0.002612 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003977 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003870 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002809 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002987 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003977 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | -0.002612 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002809 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004237 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003439 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004237 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006526 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.003192 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.005536 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005744 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.007096 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.006739 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002873 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.004716 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004223 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004718 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.007834 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007344 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.007834 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007068 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.003192 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007344 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002873 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004716 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004223 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007068 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.005536 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005744 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.007096 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.006739 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006526 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004718 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003477 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003621 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003798 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005488 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005423 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004313 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004814 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003477 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003999 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.004814 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004313 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005488 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005423 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003621 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003999 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.002597
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.454794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9642137937 26.2375920005
2 1.0453882085 28.4464601902
3 1.4616187700 39.7726699185
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.401760027347137
@@ 5 2 -196.320585612526486
@@ 5 3 -195.904355051049208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3782 %
Double Excitation Contribution : 1.6218 %
||T1||/||T2|| : 7.7885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.700600 |
| 3 7 | 1 1 | 24 | | 0.700600 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035471 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027680 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035471 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2491 %
Double Excitation Contribution : 1.7509 %
||T1||/||T2|| : 7.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.696195 |
| 3 7 | 1 1 | 24 | | 0.696195 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.035617 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8312 %
Double Excitation Contribution : 3.1688 %
||T1||/||T2|| : 5.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.968572 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049676 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.045774 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.047916 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.053281 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.053281 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045639 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.037765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035602
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= 1.461619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964217 26.237666
2 1.045390 28.446507
3 1.461634 39.773084
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.904339817893401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3782 %
Double Excitation Contribution : 1.6218 %
||T1||/||T2|| : 7.7885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.700600 |
| 3 7 | 1 1 | 24 | | 0.700600 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035471 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027680 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035471 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2491 %
Double Excitation Contribution : 1.7509 %
||T1||/||T2|| : 7.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.696196 |
| 3 7 | 1 1 | 24 | | 0.696196 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.035617 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8312 %
Double Excitation Contribution : 3.1688 %
||T1||/||T2|| : 5.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.968572 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.049676 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.045774 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.047916 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.053281 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.053281 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045639 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.037765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035602
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= 1.045390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964098 26.234451
2 1.045330 28.444888
Converged root to diff. 0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.320643372047925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3856 %
Double Excitation Contribution : 1.6144 %
||T1||/||T2|| : 7.8065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.700627 |
| 3 7 | 1 1 | 24 | | 0.700627 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035389 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027636 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035389 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2566 %
Double Excitation Contribution : 1.7434 %
||T1||/||T2|| : 7.5074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.696214 |
| 3 7 | 1 1 | 24 | | 0.696214 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.035522 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026407
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964081 26.233976
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.401892916217236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3868 %
Double Excitation Contribution : 1.6132 %
||T1||/||T2|| : 7.8094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.700632 |
| 3 7 | 1 1 | 24 | | 0.700632 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.035380 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.027630 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.035380 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.027630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025403
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.394677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8857011615 24.1011546017
2 0.9314734315 25.3466814268
3 1.4009806324 38.1226222590
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.480272659496933
@@ 5 2 -196.434500389498623
@@ 5 3 -195.964993188631126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5895 %
Double Excitation Contribution (+/-): 0.1120 % / 0.2985 %
||T1||/||T2|| : 15.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699740 |
| 3 7 | 1 1 | 24 | | 0.699740 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016109 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5309 %
Double Excitation Contribution (+/-): 0.1133 % / 0.3558 %
||T1||/||T2|| : 14.5667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.703733 |
| 3 7 | 1 1 | 24 | | -0.703733 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016629 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1167 %
Double Excitation Contribution (+/-): 0.2731 % / 0.6102 %
||T1||/||T2|| : 10.5932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.221522 |
| 5 1 | 1 2 | 7 | | 0.960393 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.019452 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.023626 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.026610 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.023626 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.026610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018796
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.400981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885705 24.101264
2 0.931477 25.346778
3 1.400996 38.123035
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.964978022024951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5895 %
Double Excitation Contribution (+/-): 0.1120 % / 0.2985 %
||T1||/||T2|| : 15.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699740 |
| 3 7 | 1 1 | 24 | | 0.699740 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016109 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5309 %
Double Excitation Contribution (+/-): 0.1133 % / 0.3558 %
||T1||/||T2|| : 14.5667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.703733 |
| 3 7 | 1 1 | 24 | | -0.703733 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016629 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1167 %
Double Excitation Contribution (+/-): 0.2731 % / 0.6102 %
||T1||/||T2|| : 10.5932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.221522 |
| 5 1 | 1 2 | 7 | | 0.960393 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | 0.019452 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.023626 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.026610 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.023626 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.026610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018796
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= 0.931477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885519 24.096205
2 0.931333 25.342861
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= 0.931333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885519 24.096203
2 0.931333 25.342859
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.434640862601526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5916 %
Double Excitation Contribution (+/-): 0.1115 % / 0.2969 %
||T1||/||T2|| : 15.6168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699750 |
| 3 7 | 1 1 | 24 | | 0.699750 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016038 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5333 %
Double Excitation Contribution (+/-): 0.1127 % / 0.3540 %
||T1||/||T2|| : 14.6033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.703744 |
| 3 7 | 1 1 | 24 | | -0.703744 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016552 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013664
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.885519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885496 24.095562
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.480478171958026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5916 %
Double Excitation Contribution (+/-): 0.1115 % / 0.2969 %
||T1||/||T2|| : 15.6168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.699750 |
| 3 7 | 1 1 | 24 | | 0.699750 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016038 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012781
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.661876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9474465371 25.7813317382
2 1.2793118845 34.8118472141
3 1.6552130068 45.0406370784
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.418527283975067
@@ 6 2 -196.086661936508875
@@ 6 3 -195.710760814194288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5791 %
Double Excitation Contribution : 2.4209 %
||T1||/||T2|| : 6.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.982648 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031897 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.032199 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034819 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032870 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063774 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045794 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8714 %
Double Excitation Contribution : 2.1286 %
||T1||/||T2|| : 6.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.981092 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.030304 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043472 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.029680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9825 %
Double Excitation Contribution : 28.0175 %
||T1||/||T2|| : 1.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.839482 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.403389 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.181765 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.201649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.169685
Printed all double excitations greater than 0.105863
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= 1.655213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947439 25.781126
2 1.279308 34.811755
3 1.655254 45.041746
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.710720055081879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5792 %
Double Excitation Contribution : 2.4208 %
||T1||/||T2|| : 6.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.982649 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031897 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.032190 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034819 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032870 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063774 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045795 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8715 %
Double Excitation Contribution : 2.1285 %
||T1||/||T2|| : 6.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.981092 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.030304 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043471 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.029680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0524 %
Double Excitation Contribution : 27.9476 %
||T1||/||T2|| : 1.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.839896 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.402815 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.181512 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.201293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.169767
Printed all double excitations greater than 0.105731
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= 1.279308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947091 25.771659
2 1.279181 34.808299
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= 1.279181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947091 25.771656
2 1.279181 34.808297
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.086792396666169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6003 %
Double Excitation Contribution : 2.3997 %
||T1||/||T2|| : 6.3774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.982760 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031771 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.031723 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034610 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032678 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063497 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045518 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8844 %
Double Excitation Contribution : 2.1156 %
||T1||/||T2|| : 6.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.981163 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.030219 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043284 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | 0.029535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029090
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946835 25.764680
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.946835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946834 25.764675
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.419139422363457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6159 %
Double Excitation Contribution : 2.3841 %
||T1||/||T2|| : 6.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.982843 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.031680 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.031383 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.034461 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.032537 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.063288 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.045318 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030881
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.644016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9391342436 25.5551427263
2 1.2258038271 33.3558189065
3 1.6401165097 44.6298404952
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.426839577469138
@@ 6 2 -196.140169993886161
@@ 6 3 -195.725857311307976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.1307 % / 0.4914 %
||T1||/||T2|| : 12.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.992645 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018222 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.027136 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016777 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023513 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3521 %
Double Excitation Contribution (+/-): 0.1740 % / 0.4740 %
||T1||/||T2|| : 12.3828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.979107 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1519 %
Double Excitation Contribution (+/-): 0.3170 % / 7.5311 %
||T1||/||T2|| : 3.4267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.943945 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.207429 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.100868 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.100082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056029
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= 1.640117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.939128 25.554981
2 1.225801 33.355737
3 1.640111 44.629690
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.725862857401268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.1307 % / 0.4914 %
||T1||/||T2|| : 12.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.992645 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018222 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.027136 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016777 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023513 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3521 %
Double Excitation Contribution (+/-): 0.1740 % / 0.4740 %
||T1||/||T2|| : 12.3828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.979107 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1519 %
Double Excitation Contribution (+/-): 0.3170 % / 7.5311 %
||T1||/||T2|| : 3.4267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.943946 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.207429 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.100868 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.100082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056029
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= 1.225801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938716 25.543759
2 1.225654 33.351729
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= 1.225654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938716 25.543754
2 1.225653 33.351726
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.140320400987633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3834 %
Double Excitation Contribution (+/-): 0.1297 % / 0.4870 %
||T1||/||T2|| : 12.6954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.992675 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018091 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.026976 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016634 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023366 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3575 %
Double Excitation Contribution (+/-): 0.1725 % / 0.4700 %
||T1||/||T2|| : 12.4351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.979134 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.020676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016032
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.938716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938478 25.537298
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.938478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938478 25.537291
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.427495628951618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3866 %
Double Excitation Contribution (+/-): 0.1291 % / 0.4843 %
||T1||/||T2|| : 12.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.992693 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018015 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.026886 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.016558 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.023286 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015664
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.661876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9474465371 25.7813317382
2 1.2793118845 34.8118472141
3 1.6552130068 45.0406370784
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.418527283975038
@@ 7 2 -196.086661936508847
@@ 7 3 -195.710760814194288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5791 %
Double Excitation Contribution : 2.4209 %
||T1||/||T2|| : 6.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.982648 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034819 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.032199 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031897 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033367 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032870 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045794 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8714 %
Double Excitation Contribution : 2.1286 %
||T1||/||T2|| : 6.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.981092 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.030304 |
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.029680 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9825 %
Double Excitation Contribution : 28.0175 %
||T1||/||T2|| : 1.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.839482 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.403389 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.181765 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.201649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.169685
Printed all double excitations greater than 0.105863
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= 1.655213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947439 25.781126
2 1.279308 34.811755
3 1.655254 45.041746
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.710720055081879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5792 %
Double Excitation Contribution : 2.4208 %
||T1||/||T2|| : 6.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.982649 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034819 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.032190 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031897 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033367 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032870 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045795 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8715 %
Double Excitation Contribution : 2.1285 %
||T1||/||T2|| : 6.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.981092 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.030304 |
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.029680 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0524 %
Double Excitation Contribution : 27.9476 %
||T1||/||T2|| : 1.6057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.839896 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.402815 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.181512 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.201293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.169767
Printed all double excitations greater than 0.105731
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= 1.279308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947091 25.771659
2 1.279181 34.808299
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= 1.279181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947091 25.771656
2 1.279181 34.808297
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.086792396666169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6003 %
Double Excitation Contribution : 2.3997 %
||T1||/||T2|| : 6.3774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.982760 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034610 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.031723 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031771 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033250 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032678 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045518 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8844 %
Double Excitation Contribution : 2.1156 %
||T1||/||T2|| : 6.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.981163 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.030219 |
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | 0.029535 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029090
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946835 25.764680
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.946835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946834 25.764675
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.419139422363429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6159 %
Double Excitation Contribution : 2.3841 %
||T1||/||T2|| : 6.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.982843 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.034461 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.031383 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.031680 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033158 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.032537 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.045318 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.063288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030881
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.644016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9391342436 25.5551427263
2 1.2258038271 33.3558189065
3 1.6401165097 44.6298404952
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.426839577469138
@@ 7 2 -196.140169993886161
@@ 7 3 -195.725857311307976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.1307 % / 0.4914 %
||T1||/||T2|| : 12.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.992645 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016777 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017487 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018222 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023513 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.027136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3521 %
Double Excitation Contribution (+/-): 0.1740 % / 0.4740 %
||T1||/||T2|| : 12.3828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.979107 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1519 %
Double Excitation Contribution (+/-): 0.3170 % / 7.5311 %
||T1||/||T2|| : 3.4267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.943945 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.207429 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.100868 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.100082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056029
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= 1.640117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.939128 25.554981
2 1.225801 33.355737
3 1.640111 44.629690
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.725862857401268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3779 %
Double Excitation Contribution (+/-): 0.1307 % / 0.4914 %
||T1||/||T2|| : 12.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.992645 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016777 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017487 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018222 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023513 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.027136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3521 %
Double Excitation Contribution (+/-): 0.1740 % / 0.4740 %
||T1||/||T2|| : 12.3828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.979107 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1519 %
Double Excitation Contribution (+/-): 0.3170 % / 7.5311 %
||T1||/||T2|| : 3.4267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.943946 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.207429 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.100868 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.100082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056029
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= 1.225801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938716 25.543759
2 1.225654 33.351729
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= 1.225654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938716 25.543754
2 1.225653 33.351726
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.140320400987633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3834 %
Double Excitation Contribution (+/-): 0.1297 % / 0.4870 %
||T1||/||T2|| : 12.6954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.992675 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016634 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017420 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018091 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023366 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.026976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3575 %
Double Excitation Contribution (+/-): 0.1725 % / 0.4700 %
||T1||/||T2|| : 12.4351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.979134 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.020676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016032
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.938716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938478 25.537298
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.938478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938478 25.537291
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.427495628951618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3866 %
Double Excitation Contribution (+/-): 0.1291 % / 0.4843 %
||T1||/||T2|| : 12.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.992693 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.016558 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017383 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018015 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.023286 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.026886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015664
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.907245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9643790501 26.2420888567
2 0.9648105954 26.2538318024
3 1.7039807288 46.3676742969
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.401594770916091
@@ 8 2 -196.401163225591290
@@ 8 3 -195.661993092261213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3688 %
Double Excitation Contribution : 1.6312 %
||T1||/||T2|| : 7.7656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700565 |
| 3 6 | 1 1 | 8 | | 0.700564 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030719 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198362
Printed all double excitations greater than 0.025544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4174 %
Double Excitation Contribution : 1.5826 %
||T1||/||T2|| : 7.8859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700541 |
| 3 6 | 1 1 | 8 | | -0.700540 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.030448 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0403 %
Double Excitation Contribution : 99.9597 %
||T1||/||T2|| : 0.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.013868 |
| 3 6 | 1 1 | 8 | | 0.013868 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.702616 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.702616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.004013
Printed all double excitations greater than 0.199960
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= 1.703981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964299 26.239916
2 0.964730 26.251647
3 1.714163 46.644753
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= 1.714163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964304 26.240042
2 0.964735 26.251776
3 1.713681 46.631638
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= 1.713681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964304 26.240036
2 0.964735 26.251770
3 1.713704 46.632260
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.652269757096661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3733 %
Double Excitation Contribution : 1.6267 %
||T1||/||T2|| : 7.7766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700581 |
| 3 6 | 1 1 | 8 | | 0.700581 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030650 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4213 %
Double Excitation Contribution : 1.5787 %
||T1||/||T2|| : 7.8959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700556 |
| 3 6 | 1 1 | 8 | | -0.700556 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.030392 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0401 %
Double Excitation Contribution : 99.9599 %
||T1||/||T2|| : 0.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.013804 |
| 3 6 | 1 1 | 8 | | 0.013804 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.702489 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.702489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.004003
Printed all double excitations greater than 0.199960
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= 0.964735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964080 26.233940
2 0.964509 26.245616
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= 0.964509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964080 26.233938
2 0.964509 26.245614
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.401465227479548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3869 %
Double Excitation Contribution : 1.6131 %
||T1||/||T2|| : 7.8098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700632 |
| 3 6 | 1 1 | 8 | | 0.700632 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030463 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution : 1.5665 %
||T1||/||T2|| : 7.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700602 |
| 3 6 | 1 1 | 8 | | -0.700602 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.030200 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964079 26.233935
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.401894425969488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3869 %
Double Excitation Contribution : 1.6131 %
||T1||/||T2|| : 7.8098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700632 |
| 3 6 | 1 1 | 8 | | 0.700632 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.030463 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.030463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025402
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.890952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9316726152 25.3521014898
2 0.9668919575 26.3104685437
3 1.7103513894 46.5410287904
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.434301205843553
@@ 8 2 -196.399081863581529
@@ 8 3 -195.655622431652205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5279 %
Double Excitation Contribution (+/-): 0.1140 % / 0.3580 %
||T1||/||T2|| : 14.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.703720 |
| 3 6 | 1 1 | 8 | | 0.703720 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014734 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4754 %
Double Excitation Contribution (+/-): 0.1310 % / 0.3936 %
||T1||/||T2|| : 13.7707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704296 |
| 3 6 | 1 1 | 8 | | -0.704296 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014973 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0154 %
Double Excitation Contribution (+/-): 0.0663 % / 99.9183 %
||T1||/||T2|| : 0.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.008123 |
| 3 6 | 1 1 | 8 | | 0.008123 |
| 6 3 | 1 1 | 5 | | -0.003263 |
| 7 2 | 1 1 | 3 | | -0.003263 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.701616 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.701616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.002484
Printed all double excitations greater than 0.199985
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= 1.710351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931594 25.349967
2 0.966818 26.308463
3 1.718157 46.753422
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= 1.718157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931599 25.350106
2 0.966824 26.308608
3 1.717835 46.744675
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= 1.717835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931599 25.350100
2 0.966823 26.308602
3 1.717849 46.745036
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.648125310023460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5290 %
Double Excitation Contribution (+/-): 0.1138 % / 0.3572 %
||T1||/||T2|| : 14.5368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.703725 |
| 3 6 | 1 1 | 8 | | 0.703725 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014716 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4768 %
Double Excitation Contribution (+/-): 0.1306 % / 0.3926 %
||T1||/||T2|| : 13.7888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704302 |
| 3 6 | 1 1 | 8 | | -0.704302 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014948 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0154 %
Double Excitation Contribution (+/-): 0.0672 % / 99.9174 %
||T1||/||T2|| : 0.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.008086 |
| 3 6 | 1 1 | 8 | | 0.008086 |
| 6 3 | 1 1 | 5 | | -0.003365 |
| 7 2 | 1 1 | 3 | | -0.003365 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.701503 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.701503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.002485
Printed all double excitations greater than 0.199985
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= 0.966823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931342 25.343103
2 0.966572 26.301753
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= 0.966572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931342 25.343100
2 0.966572 26.301749
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 -196.399402282880658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5331 %
Double Excitation Contribution (+/-): 0.1128 % / 0.3542 %
||T1||/||T2|| : 14.6005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.703743 |
| 3 6 | 1 1 | 8 | | 0.703743 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014617 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4822 %
Double Excitation Contribution (+/-): 0.1291 % / 0.3887 %
||T1||/||T2|| : 13.8603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.704323 |
| 3 6 | 1 1 | 8 | | -0.704323 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014837 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014392
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.931342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931326 25.342657
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.434648289517668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5331 %
Double Excitation Contribution (+/-): 0.1128 % / 0.3542 %
||T1||/||T2|| : 14.6005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.703743 |
| 3 6 | 1 1 | 8 | | 0.703743 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.014617 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013666
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.0242133406
Total MP2 energy: -197.3545591974
Total CC2 energy: -197.3555031525
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3246898 | 36.04664 | 290735.807 | 98.98 |
| ^1Ag | 2 | 1.4704228 | 40.01224 | 322720.489 | 98.28 |
| ^1Ag | 3 | 1.6364940 | 44.53127 | 359168.914 | 97.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2081905 | 32.87654 | 265167.157 | 99.72 |
| ^3Ag | 2 | 1.2718383 | 34.60848 | 279136.247 | 99.64 |
| ^3Ag | 3 | 1.5170881 | 41.28207 | 332962.342 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7484975 | 20.36765 | 164276.217 | 97.91 |
| ^1B3u | 2 | 1.6910650 | 46.01622 | 371145.875 | 98.39 |
| ^1B3u | 3 | 1.7771722 | 48.35931 | 390044.202 | 98.64 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7125951 | 19.39070 | 156396.555 | 99.32 |
| ^3B3u | 2 | 1.6515126 | 44.93994 | 362465.112 | 99.53 |
| ^3B3u | 3 | 1.7150347 | 46.66847 | 376406.616 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7484975 | 20.36765 | 164276.217 | 97.91 |
| ^1B2u | 2 | 1.6910650 | 46.01622 | 371145.875 | 98.39 |
| ^1B2u | 3 | 1.7771722 | 48.35931 | 390044.202 | 98.64 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7125951 | 19.39070 | 156396.555 | 99.32 |
| ^3B2u | 2 | 1.6515126 | 44.93994 | 362465.112 | 99.53 |
| ^3B2u | 3 | 1.7150347 | 46.66847 | 376406.616 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3117811 | 35.69538 | 287902.680 | 98.89 |
| ^1B1g | 2 | 1.3246897 | 36.04664 | 290735.787 | 98.82 |
| ^1B1g | 3 | 1.8751974 | 51.02672 | 411558.258 | 97.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2718384 | 34.60848 | 279136.260 | 99.64 |
| ^3B1g | 2 | 1.3126970 | 35.72030 | 288103.696 | 99.60 |
| ^3B1g | 3 | 1.8490389 | 50.31491 | 405817.129 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9654682 | 26.27173 | 211895.781 | 98.80 |
| ^1B1u | 2 | 1.0478563 | 28.51362 | 229977.881 | 98.67 |
| ^1B1u | 3 | 1.4523893 | 39.52152 | 318762.603 | 97.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.8868358 | 24.13203 | 194637.950 | 99.65 |
| ^3B1u | 2 | 0.9323005 | 25.36919 | 204616.309 | 99.61 |
| ^3B1u | 3 | 1.3942085 | 37.93834 | 305993.392 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.9485577 | 25.81157 | 208184.343 | 98.39 |
| ^1B2g | 2 | 1.2802379 | 34.83705 | 280979.748 | 98.48 |
| ^1B2g | 3 | 1.6682816 | 45.39625 | 366145.497 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9387124 | 25.54366 | 206023.549 | 99.52 |
| ^3B2g | 2 | 1.2267298 | 33.38102 | 269236.073 | 99.51 |
| ^3B2g | 3 | 1.6490098 | 44.87184 | 361915.823 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.9485577 | 25.81157 | 208184.343 | 98.39 |
| ^1B3g | 2 | 1.2802379 | 34.83705 | 280979.748 | 98.48 |
| ^1B3g | 3 | 1.6682816 | 45.39625 | 366145.497 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9387124 | 25.54366 | 206023.549 | 99.52 |
| ^3B3g | 2 | 1.2267298 | 33.38102 | 269236.073 | 99.51 |
| ^3B3g | 3 | 1.6490098 | 44.87184 | 361915.823 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9654682 | 26.27173 | 211895.772 | 98.80 |
| ^1Au | 2 | 0.9661334 | 26.28983 | 212041.775 | 98.82 |
| ^1Au | 3 | 2.2328387 | 60.75863 | 490051.447 | 97.42 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9323005 | 25.36919 | 204616.305 | 99.61 |
| ^3Au | 2 | 0.9680939 | 26.34317 | 212472.041 | 99.58 |
| ^3Au | 3 | 2.2045245 | 59.98816 | 483837.189 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.0308133355
2 ^1Ag -195.8850803987
3 ^1Ag -195.7190091546
1 ^3Ag -196.1473126744
2 ^3Ag -196.0836648169
3 ^3Ag -195.8384150816
1 ^1B3u -196.6070056278
2 ^1B3u -195.6644381034
3 ^1B3u -195.5783309899
1 ^3B3u -196.6429080101
2 ^3B3u -195.7039905712
3 ^3B3u -195.6404684033
1 ^1B2u -196.6070056278
2 ^1B2u -195.6644381034
3 ^1B2u -195.5783309899
1 ^3B2u -196.6429080101
2 ^3B2u -195.7039905712
3 ^3B2u -195.6404684033
1 ^1B1g -196.0437220101
2 ^1B1g -196.0308134269
3 ^1B1g -195.4803057375
1 ^3B1g -196.0836647577
2 ^3B1g -196.0428061126
3 ^3B1g -195.5064642428
1 ^1B1u -196.3900349265
2 ^1B1u -196.3076468171
3 ^1B1u -195.9031138541
1 ^3B1u -196.4686673929
2 ^3B1u -196.4232026428
3 ^3B1u -195.9612946596
1 ^1B2g -196.4069454816
2 ^1B2g -196.0752652117
3 ^1B2g -195.6872215036
1 ^3B2g -196.4167907851
2 ^3B2g -196.1287733321
3 ^3B2g -195.7064933143
1 ^1B3g -196.4069454816
2 ^1B3g -196.0752652117
3 ^1B3g -195.6872215036
1 ^3B3g -196.4167907851
2 ^3B3g -196.1287733321
3 ^3B3g -195.7064933143
1 ^1Au -196.3900349699
2 ^1Au -196.3893697274
3 ^1Au -195.1226644486
1 ^3Au -196.4232026580
2 ^3Au -196.3874092941
3 ^3Au -195.1509786906
Total SCF energy: -197.0242133406
Total RSTAR energy: -197.3555031525
Total CCSD energy: -197.3626329749
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3218882 | 35.97041 | 290120.920 | 98.71 |
| ^1Ag | 2 | 1.4662370 | 39.89834 | 321801.818 | 97.64 |
| ^1Ag | 3 | 1.6284550 | 44.31251 | 357404.547 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2052303 | 32.79598 | 264517.467 | 99.70 |
| ^3Ag | 2 | 1.2693634 | 34.54114 | 278593.064 | 99.60 |
| ^3Ag | 3 | 1.5110097 | 41.11666 | 331628.284 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7503221 | 20.41730 | 164676.664 | 97.63 |
| ^1B3u | 2 | 1.6849963 | 45.85108 | 369813.936 | 97.80 |
| ^1B3u | 3 | 1.7736940 | 48.26467 | 389280.830 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7144607 | 19.44146 | 156805.987 | 99.31 |
| ^3B3u | 2 | 1.6457419 | 44.78292 | 361198.598 | 99.40 |
| ^3B3u | 3 | 1.7094906 | 46.51761 | 375189.824 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7503221 | 20.41730 | 164676.664 | 97.63 |
| ^1B2u | 2 | 1.6849963 | 45.85108 | 369813.936 | 97.80 |
| ^1B2u | 3 | 1.7736940 | 48.26467 | 389280.830 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7144607 | 19.44146 | 156805.987 | 99.31 |
| ^3B2u | 2 | 1.6457419 | 44.78292 | 361198.598 | 99.40 |
| ^3B2u | 3 | 1.7094906 | 46.51761 | 375189.824 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3093015 | 35.62791 | 287358.471 | 98.62 |
| ^1B1g | 2 | 1.3218877 | 35.97040 | 290120.822 | 98.50 |
| ^1B1g | 3 | 1.8201041 | 49.52755 | 399466.672 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2693623 | 34.54110 | 278592.811 | 99.60 |
| ^3B1g | 2 | 1.3092175 | 35.62562 | 287340.015 | 99.53 |
| ^3B1g | 3 | 1.8387608 | 50.03523 | 403561.352 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9630512 | 26.20596 | 211365.313 | 98.47 |
| ^1B1u | 2 | 1.0452122 | 28.44167 | 229397.550 | 98.35 |
| ^1B1u | 3 | 1.4547942 | 39.58696 | 319290.418 | 97.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.8840224 | 24.05547 | 194020.483 | 99.61 |
| ^3B1u | 2 | 0.9301892 | 25.31173 | 204152.919 | 99.56 |
| ^3B1u | 3 | 1.3946769 | 37.95109 | 306096.191 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.9439721 | 25.68679 | 207177.930 | 97.82 |
| ^1B2g | 2 | 1.2775952 | 34.76513 | 280399.725 | 98.04 |
| ^1B2g | 3 | 1.6618764 | 45.22196 | 364739.703 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9352789 | 25.45023 | 205269.997 | 99.43 |
| ^3B2g | 2 | 1.2240041 | 33.30685 | 268637.847 | 99.41 |
| ^3B2g | 3 | 1.6440165 | 44.73596 | 360819.911 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.9439721 | 25.68679 | 207177.930 | 97.82 |
| ^1B3g | 2 | 1.2775952 | 34.76513 | 280399.725 | 98.04 |
| ^1B3g | 3 | 1.6618764 | 45.22196 | 364739.703 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9352789 | 25.45023 | 205269.997 | 99.43 |
| ^3B3g | 2 | 1.2240041 | 33.30685 | 268637.847 | 99.41 |
| ^3B3g | 3 | 1.6440165 | 44.73596 | 360819.911 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9630512 | 26.20596 | 211365.313 | 98.47 |
| ^1Au | 2 | 0.9634554 | 26.21695 | 211454.013 | 98.51 |
| ^1Au | 3 | 1.9072449 | 51.89877 | 418591.877 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9301884 | 25.31171 | 204152.747 | 99.56 |
| ^3Au | 2 | 0.9653901 | 26.26960 | 211878.637 | 99.51 |
| ^3Au | 3 | 1.8909519 | 51.45542 | 415015.975 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.0407447879
2 ^1Ag -195.8963959922
3 ^1Ag -195.7341780222
1 ^3Ag -196.1574027045
2 ^3Ag -196.0932695652
3 ^3Ag -195.8516233194
1 ^1B3u -196.6123108800
2 ^1B3u -195.6776366862
3 ^1B3u -195.5889389895
1 ^3B3u -196.6481723224
2 ^3B3u -195.7168910532
3 ^3B3u -195.6531423368
1 ^1B2u -196.6123108800
2 ^1B2u -195.6776366862
3 ^1B2u -195.5889389895
1 ^3B2u -196.6481723224
2 ^3B2u -195.7168910532
3 ^3B2u -195.6531423368
1 ^1B1g -196.0533314306
2 ^1B1g -196.0407452348
3 ^1B1g -195.5425288771
1 ^3B1g -196.0932707150
2 ^3B1g -196.0534155237
3 ^3B1g -195.5238721414
1 ^1B1u -196.3995817394
2 ^1B1u -196.3174208223
3 ^1B1u -195.9078387751
1 ^3B1u -196.4786105994
2 ^3B1u -196.4324438224
3 ^3B1u -195.9679560983
1 ^1B2g -196.4186608620
2 ^1B2g -196.0850378093
3 ^1B2g -195.7007565946
1 ^3B2g -196.4273540426
2 ^3B2g -196.1386288726
3 ^3B2g -195.7186164793
1 ^1B3g -196.4186608620
2 ^1B3g -196.0850378093
3 ^1B3g -195.7007565946
1 ^3B3g -196.4273540426
2 ^3B3g -196.1386288726
3 ^3B3g -195.7186164793
1 ^1Au -196.3995817392
2 ^1Au -196.3991775940
3 ^1Au -195.4553880325
1 ^3Au -196.4324446089
2 ^3Au -196.3972428617
3 ^3Au -195.4716810404
Total SCF energy: -197.0242133406
Total RSTAR energy: -197.3626329749
Total CC3 energy: -197.3659738210
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3223930 | 35.98414 | 290231.708 | 98.64 |
| ^1Ag | 2 | 1.4651128 | 39.86775 | 321555.096 | 96.88 |
| ^1Ag | 3 | 1.6117317 | 43.85745 | 353734.210 | 75.02 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2064284 | 32.82859 | 264780.432 | 99.68 |
| ^3Ag | 2 | 1.2699555 | 34.55725 | 278723.021 | 99.58 |
| ^3Ag | 3 | 1.5158337 | 41.24793 | 332687.038 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7556939 | 20.56348 | 165855.638 | 97.37 |
| ^1B3u | 2 | 1.6867056 | 45.89760 | 370189.095 | 97.57 |
| ^1B3u | 3 | 1.7722698 | 48.22591 | 388968.253 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7201215 | 19.59550 | 158048.405 | 99.24 |
| ^3B3u | 2 | 1.6471002 | 44.81988 | 361496.703 | 99.34 |
| ^3B3u | 3 | 1.7079022 | 46.47438 | 374841.198 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7556939 | 20.56348 | 165855.638 | 97.37 |
| ^1B2u | 2 | 1.6867056 | 45.89760 | 370189.095 | 97.57 |
| ^1B2u | 3 | 1.7722698 | 48.22591 | 388968.253 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7201215 | 19.59550 | 158048.405 | 99.24 |
| ^3B2u | 2 | 1.6471002 | 44.81988 | 361496.703 | 99.34 |
| ^3B2u | 3 | 1.7079022 | 46.47438 | 374841.198 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3098324 | 35.64235 | 287474.975 | 98.55 |
| ^1B1g | 2 | 1.3223933 | 35.98415 | 290231.781 | 98.42 |
| ^1B1g | 3 | 1.6208900 | 44.10666 | 355744.230 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2699479 | 34.55704 | 278721.345 | 99.58 |
| ^3B1g | 2 | 1.3099680 | 35.64604 | 287504.736 | 99.50 |
| ^3B1g | 3 | 1.5701975 | 42.72725 | 344618.524 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9640809 | 26.23398 | 211591.299 | 98.39 |
| ^1B1u | 2 | 1.0453304 | 28.44489 | 229423.513 | 98.26 |
| ^1B1u | 3 | 1.4616340 | 39.77308 | 320791.581 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.8854956 | 24.09556 | 194343.829 | 99.59 |
| ^3B1u | 2 | 0.9313330 | 25.34286 | 204403.956 | 99.53 |
| ^3B1u | 3 | 1.4009958 | 38.12303 | 307483.034 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.9468344 | 25.76467 | 207806.129 | 97.62 |
| ^1B2g | 2 | 1.2791814 | 34.80830 | 280747.869 | 97.88 |
| ^1B2g | 3 | 1.6552538 | 45.04175 | 363286.207 | 72.05 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9384782 | 25.53729 | 205972.153 | 99.39 |
| ^3B2g | 2 | 1.2256534 | 33.35173 | 268999.830 | 99.36 |
| ^3B2g | 3 | 1.6401110 | 44.62969 | 359962.746 | 92.15 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.9468344 | 25.76467 | 207806.129 | 97.62 |
| ^1B3g | 2 | 1.2791814 | 34.80830 | 280747.869 | 97.88 |
| ^1B3g | 3 | 1.6552538 | 45.04175 | 363286.207 | 72.05 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9384782 | 25.53729 | 205972.153 | 99.39 |
| ^3B3g | 2 | 1.2256534 | 33.35173 | 268999.830 | 99.36 |
| ^3B3g | 3 | 1.6401110 | 44.62969 | 359962.746 | 92.15 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9640794 | 26.23393 | 211590.968 | 98.39 |
| ^1Au | 2 | 0.9645086 | 26.24561 | 211685.166 | 98.43 |
| ^1Au | 3 | 1.7137041 | 46.63226 | 376114.564 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9313255 | 25.34266 | 204402.326 | 99.53 |
| ^3Au | 2 | 0.9665715 | 26.30175 | 212137.930 | 99.48 |
| ^3Au | 3 | 1.7178485 | 46.74504 | 377024.165 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.0435808474
2 ^1Ag -195.9008609901
3 ^1Ag -195.7542421561
1 ^3Ag -196.1595453945
2 ^3Ag -196.0960182821
3 ^3Ag -195.8501401284
1 ^1B3u -196.6102799232
2 ^1B3u -195.6792681839
3 ^1B3u -195.5937040426
1 ^3B3u -196.6458522967
2 ^3B3u -195.7188736351
3 ^3B3u -195.6580716410
1 ^1B2u -196.6102799232
2 ^1B2u -195.6792681839
3 ^1B2u -195.5937040426
1 ^3B2u -196.6458522967
2 ^3B2u -195.7188736351
3 ^3B2u -195.6580716410
1 ^1B1g -196.0561414474
2 ^1B1g -196.0435805156
3 ^1B1g -195.7450838313
1 ^3B1g -196.0960259216
2 ^3B1g -196.0560058467
3 ^3B1g -195.7957762785
1 ^1B1u -196.4018929162
2 ^1B1u -196.3206433720
3 ^1B1u -195.9043398179
1 ^3B1u -196.4804781720
2 ^3B1u -196.4346408626
3 ^3B1u -195.9649780220
1 ^1B2g -196.4191394224
2 ^1B2g -196.0867923967
3 ^1B2g -195.7107200551
1 ^3B2g -196.4274956290
2 ^3B2g -196.1403204010
3 ^3B2g -195.7258628574
1 ^1B3g -196.4191394224
2 ^1B3g -196.0867923967
3 ^1B3g -195.7107200551
1 ^3B3g -196.4274956290
2 ^3B3g -196.1403204010
3 ^3B3g -195.7258628574
1 ^1Au -196.4018944260
2 ^1Au -196.4014652275
3 ^1Au -195.6522697571
1 ^3Au -196.4346482895
2 ^3Au -196.3994022829
3 ^3Au -195.6481253100
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1160.179 212.726
Date and time (Linux) : Wed Oct 9 10:01:58 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 minutes 20 seconds
Total wall time used in DALTON: 3 minutes 33 seconds
Date and time (Linux) : Wed Oct 9 10:01:58 2019
Host name : nazare014.cluster
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