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BSE-PES/Data/diatomics/F2/DZ/f2_f2-13.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 09:37:52 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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 0.65000000 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 0.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
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: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.495480 0.000000 1.000000 0.000000
IC 4.495480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 112419.36 MHz ( 3.749906 cm-1)
@ Nuclear repulsion energy : 62.307692307692 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.540400 -2.292514 -0.595222
Huckel EHT eigenvalues for symmetry : 2
-0.986717
Huckel EHT eigenvalues for symmetry : 3
-0.986717
Huckel EHT eigenvalues for symmetry : 5
-26.470129 -1.243635 -0.228500
Huckel EHT eigenvalues for symmetry : 6
-0.473283
Huckel EHT eigenvalues for symmetry : 7
-0.473283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:37:52 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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
-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 -195.014219504 6.38D+00 -1.95D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.947353
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -196.198434774 1.52D+00 -1.18D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.935641
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -196.291938950 5.57D-01 -9.35D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.952859
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -196.302248332 6.01D-02 -1.03D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.947869
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -196.302508440 8.39D-03 -2.60D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948217
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -196.302512102 7.92D-04 -3.66D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948164
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -196.302512138 1.03D-04 -3.66D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948168
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -196.302512139 3.79D-06 -3.27D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948167
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -196.302512139 4.31D-07 -7.96D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -196.302512138648 4.31D-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 -26.46318706 -2.88992481 -1.10083311 1.11403220 1.52006873
3.19955765 5.08295314 7.71386653
2 B3u -1.39603601 1.12139362 3.73156196
3 B2u -1.39603601 1.12139362 3.73156196
4 B1g 3.19955765
5 B1u -26.44080049 -1.20958439 0.88097712 2.37629299 3.14585311
4.51801708 7.21696722 9.02057669
6 B2g -0.24711291 1.54673887 5.98040336
7 B3g -0.24711291 1.54673887 5.98040336
8 Au 4.51801708
E(LUMO) : 0.88097712 au (symmetry 5)
- E(HOMO) : -0.24711291 au (symmetry 7)
------------------------------------------
gap : 1.12809003 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -196.302512138648
@ Nuclear repulsion: 62.307692307692
@ Electronic energy: -258.610204446340
@ Final gradient norm: 0.000000431061
Date and time (Linux) : Wed Oct 9 09:37:52 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7067 -0.0394 0.0003 0.1326 0.3596 -0.0000 0.3188
2 F :s 0.0068 0.6348 0.2487 0.4696 1.5373 -0.0000 0.6287
3 F :s -0.0020 -0.2351 0.2176 -0.2000 -1.9071 0.0000 -0.7693
4 F :pz -0.0054 -0.4293 0.6613 -0.4546 0.4508 0.0000 -0.2933
5 F :pz 0.0036 0.1847 -0.1560 1.3537 -0.3220 -0.0000 0.7434
6 F :dxx -0.0014 -0.0123 0.0100 0.0047 0.0860 -0.3162 0.3631
7 F :dyy -0.0014 -0.0123 0.0100 0.0047 0.0860 0.3162 0.3631
8 F :dzz -0.0001 0.0276 -0.0265 0.0300 0.1141 -0.0000 -0.3750
Orbital 8
1 F :s 0.6334
2 F :s 3.5484
3 F :s -1.4359
4 F :pz -0.1035
5 F :pz 0.1229
6 F :dxx -0.4901
7 F :dyy -0.4901
8 F :dzz -0.7773
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7212 -0.7518 0.4700
2 F :px -0.1731 0.9554 -0.3124
3 F :dxz -0.0508 0.0738 0.6099
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7212 -0.7518 0.4700
2 F :py -0.1731 0.9554 -0.3124
3 F :dyz -0.0508 0.0738 0.6099
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6324
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7111 -0.0061 0.0654 0.3254 0.6139 -0.0000 0.8000
2 F :s 0.0145 0.6095 -0.1585 0.9462 2.5583 -0.0000 3.1788
3 F :s -0.0078 0.2302 -5.5471 -5.3081 -9.4411 0.0000 0.1105
4 F :pz -0.0108 0.3539 -0.0845 1.0018 -0.2463 0.0000 -2.2758
5 F :pz 0.0053 -0.1086 2.8797 0.9939 2.9831 -0.0000 0.3043
6 F :dxx -0.0010 0.0063 0.0181 -0.0151 0.1614 -0.4083 -0.3953
7 F :dyy -0.0010 0.0063 0.0181 -0.0151 0.1614 0.4083 -0.3953
8 F :dzz 0.0011 -0.0145 0.0039 0.2145 -0.1128 -0.0000 0.5634
Orbital 8
1 F :s -0.3244
2 F :s 0.5610
3 F :s 5.0712
4 F :pz 1.1693
5 F :pz -2.1359
6 F :dxx -0.6151
7 F :dyy -0.6151
8 F :dzz -0.8739
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7957 -0.9517 -0.7865
2 F :px 0.3133 1.8486 -0.0803
3 F :dxz 0.0145 -0.0710 1.2368
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7957 -0.9517 -0.7865
2 F :py 0.3133 1.8486 -0.0803
3 F :dyz 0.0145 -0.0710 1.2368
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.8166
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 09:37:52 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -196.6379734226818243
Iter. 1: Coupled cluster CC2 energy : -196.6378649755846482
Iter. 2: Coupled cluster CC2 energy : -196.6388962919466792
Iter. 3: Coupled cluster CC2 energy : -196.6389752526283132
Iter. 4: Coupled cluster CC2 energy : -196.6389730127005180
Iter. 5: Coupled cluster CC2 energy : -196.6389731309622846
Iter. 6: Coupled cluster CC2 energy : -196.6389731392916360
CC2 energy converged to within 0.10D-07 is -196.638973139292
Final 2-norm of the CC vector function: 5.37169862D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.3025121386
Total MP2 energy: -196.6379734227
Total CC2 energy: -196.6389731393
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2858978362 34.9910600752
2 1.4443018318 39.3014520593
3 1.6273945254 44.2836576930
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.353075303106976
@@ 1 2 -195.194671307527045
@@ 1 3 -195.011578613849196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0860 %
Double Excitation Contribution : 0.9140 %
||T1||/||T2|| : 10.4119
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 | 32 | | -0.702294 |
| 7 7 | 1 1 | 34 | | 0.702294 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | 0.006113 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | -0.008421 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | -0.006113 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | 0.008421 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | 0.011028 |
| 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.004279 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | 577 | -0.006307 |
| 7 2 7 2 | 2 1 1 1 | 35 16 | 611 | 0.003891 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | 514 | 0.006307 |
| 6 3 6 3 | 2 1 1 1 | 33 18 | 546 | -0.003891 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | -0.011028 |
| 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | 0.004279 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.009822 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.009822 |
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.018657 |
| 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.005658 |
| 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | 0.004313 |
| 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.004313 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.018657 |
| 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | 0.005658 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | -0.009052 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | 0.004561 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | 0.004570 |
| 5 2 6 1 | 3 2 1 3 | 19 6 | 807 | -0.004291 |
| 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | 0.004323 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | 0.008767 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.004733 |
| 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | 0.006049 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | -0.008925 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | 0.004605 |
| 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | -0.005855 |
| 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | 0.003990 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | 0.006239 |
| 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.004590 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | 0.006912 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | -0.010238 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.005536 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | 0.005485 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | -0.006226 |
| 5 5 6 6 | 3 2 1 1 | 19 18 | 819 | 0.007001 |
| 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.007126 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | 0.009052 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | -0.004561 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | -0.004570 |
| 5 3 7 1 | 3 2 1 3 | 20 6 | 1102 | 0.004291 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | 0.008925 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | -0.004605 |
| 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | 0.005855 |
| 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | -0.004323 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.008767 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | -0.004733 |
| 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | 0.006049 |
| 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | -0.003990 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | 0.010238 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | -0.006239 |
| 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | -0.004590 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | 0.006912 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.005536 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | -0.005485 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | -0.006226 |
| 5 5 7 7 | 3 2 1 1 | 20 19 | 1115 | -0.007001 |
| 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | 0.007126 |
| 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | 0.004670 |
| 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | 0.004516 |
| 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | -0.004670 |
| 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | -0.004516 |
| 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | 0.005795 |
| 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | -0.005795 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1451 | 0.004929 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | 1452 | 0.007363 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | -0.008509 |
| 6 5 2 1 | 1 5 1 2 | 19 11 | 1455 | -0.004217 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.005270 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.011470 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | 1490 | -0.004929 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | 1491 | -0.007363 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | 0.008509 |
| 7 5 3 1 | 1 5 1 2 | 21 11 | 1494 | 0.004217 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.005270 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | 0.011470 |
| 2 5 6 1 | 1 2 1 2 | 33 8 | 1809 | -0.005775 |
| 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.005741 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.009010 |
| 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004441 |
| 3 5 7 1 | 1 2 1 2 | 35 8 | 1876 | 0.005775 |
| 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | -0.005741 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.009010 |
| 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004441 |
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | 0.015547 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | -0.012280 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | -0.010077 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.017528 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | -0.015247 |
| 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.015547 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | 0.012280 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.017528 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | 0.015247 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | 0.010077 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | 0.008433 |
| 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | -0.004690 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.008433 |
| 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | 0.004690 |
| 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | 0.014574 |
| 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | -0.004666 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | 0.007843 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.007843 |
| 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.014574 |
| 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.004666 |
| 6 6 1 1 | 2 1 3 3 | 6 5 | 1959 | -0.003834 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | -0.006619 |
| 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | 0.004497 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | -0.004563 |
| 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | -0.006548 |
| 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | -0.004375 |
| 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | 0.006198 |
| 7 7 1 1 | 2 1 3 3 | 6 5 | 2235 | 0.003834 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | 0.006619 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | 0.004563 |
| 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | 0.006548 |
| 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | 0.004497 |
| 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | 0.004375 |
| 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | 0.006198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.003824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4234 %
Double Excitation Contribution : 1.5766 %
||T1||/||T2|| : 7.9010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.257674 |
| 5 5 | 1 2 | 26 | | -0.410255 |
| 6 6 | 1 1 | 32 | | 0.596566 |
| 7 7 | 1 1 | 34 | | 0.596566 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | -0.027503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3559 %
Double Excitation Contribution : 2.6441 %
||T1||/||T2|| : 6.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.214618 |
| 2 2 | 1 1 | 16 | | -0.216401 |
| 3 3 | 1 1 | 18 | | -0.216401 |
| 5 5 | 1 2 | 26 | | 0.822315 |
| 6 6 | 1 1 | 32 | | 0.277670 |
| 7 7 | 1 1 | 34 | | 0.277670 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.049397 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.049397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032521
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1712687891 31.8718450329
2 1.2329262077 33.5496287405
3 1.5043868768 40.9364493056
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.467704350208720
@@ 1 2 -195.406046931583518
@@ 1 3 -195.134586262470890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7439 %
Double Excitation Contribution (+/-): 0.1083 % / 0.1478 %
||T1||/||T2|| : 19.7346
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 | 32 | | 0.681494 |
| 7 7 | 1 1 | 34 | | 0.681494 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199744
Printed all double excitations greater than 0.010121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6742 %
Double Excitation Contribution (+/-): 0.1020 % / 0.2239 %
||T1||/||T2|| : 17.4899
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 | 32 | | 0.700957 |
| 7 7 | 1 1 | 34 | | -0.700957 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.014567 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.011971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.011417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3110 %
Double Excitation Contribution (+/-): 0.2094 % / 0.4797 %
||T1||/||T2|| : 12.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.474955 |
| 5 5 | 1 2 | 26 | | 0.843452 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.016991 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.022544 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.016991 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.022544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016602
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6930893568 18.8599207793
2 1.6766804809 45.6247967640
3 1.9378202875 52.7307723741
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.945883782506769
@@ 2 2 -194.962292658360553
@@ 2 3 -194.701152851753420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9557 %
Double Excitation Contribution : 2.0443 %
||T1||/||T2|| : 6.9221
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 | 17 | | 0.988397 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.031794 |
| 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.029240 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.047579 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.031800 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.060718 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.054351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3271 %
Double Excitation Contribution : 1.6729 %
||T1||/||T2|| : 7.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.981597 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.031180 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.040003 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.031044 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.035358 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032723 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.032396 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.032560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1930 %
Double Excitation Contribution : 2.8070 %
||T1||/||T2|| : 5.8843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.902308 |
| 5 6 | 2 1 | 18 | | -0.392006 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 1 1 3 | 12 11 | 242 | -0.059794 |
| 6 1 5 1 | 2 5 1 2 | 14 10 | 221 | -0.034575 |
| 6 1 5 1 | 2 1 1 3 | 14 11 | 244 | -0.052442 |
| 5 1 6 1 | 3 5 1 2 | 19 10 | 226 | -0.042010 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.038857 |
| 5 1 2 5 | 4 1 1 2 | 10 28 | 1735 | -0.040153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033508
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6600142045 17.9599001019
2 1.6383419703 44.5815528224
3 1.9094103568 51.9576988341
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.978958934819275
@@ 2 2 -195.000631168943784
@@ 2 3 -194.729562782466417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3321 %
Double Excitation Contribution (+/-): 0.2140 % / 0.4538 %
||T1||/||T2|| : 12.1956
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 | 17 | | 0.993683 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.030009 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025258 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.026710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5005 %
Double Excitation Contribution (+/-): 0.1363 % / 0.3631 %
||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 | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.976242 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.016191 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.015151 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.015087 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015806 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.015426 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.015697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.9577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3715 %
Double Excitation Contribution (+/-): 0.1778 % / 0.4507 %
||T1||/||T2|| : 12.5746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.522679 |
| 1 2 | 2 1 | 8 | | 0.200095 |
| 5 6 | 2 1 | 18 | | 0.812944 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.018873 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.017532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015855
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6930893568 18.8599207793
2 1.6766804809 45.6247967640
3 1.9378202875 52.7307723741
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.945883782506769
@@ 3 2 -194.962292658360496
@@ 3 3 -194.701152851753420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9557 %
Double Excitation Contribution : 2.0443 %
||T1||/||T2|| : 6.9221
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 | 18 | | 0.988397 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.054351 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.031800 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.060718 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.029240 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.031794 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.047579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3271 %
Double Excitation Contribution : 1.6729 %
||T1||/||T2|| : 7.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.981597 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.031044 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.040003 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.031180 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.035358 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032560 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.032396 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.032723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1930 %
Double Excitation Contribution : 2.8070 %
||T1||/||T2|| : 5.8843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.902308 |
| 5 7 | 2 1 | 19 | | -0.392006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 2 3 | 3 12 | 256 | -0.034575 |
| 3 1 1 1 | 1 3 1 3 | 1 13 | 277 | -0.052442 |
| 3 1 1 1 | 1 3 2 3 | 3 13 | 279 | -0.059794 |
| 1 1 3 1 | 3 2 1 3 | 10 12 | 263 | -0.042010 |
| 7 1 1 5 | 2 3 1 2 | 2 30 | 1773 | -0.040153 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.038857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033508
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6600142045 17.9599001019
2 1.6383419703 44.5815528224
3 1.9094103568 51.9576988341
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.978958934819246
@@ 3 2 -195.000631168943727
@@ 3 3 -194.729562782466417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3321 %
Double Excitation Contribution (+/-): 0.2140 % / 0.4538 %
||T1||/||T2|| : 12.1956
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 | 18 | | 0.993683 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.026710 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.030009 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5005 %
Double Excitation Contribution (+/-): 0.1363 % / 0.3631 %
||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 | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.976242 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.015151 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.016191 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.015087 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015697 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.015426 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.015806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.9577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3715 %
Double Excitation Contribution (+/-): 0.1778 % / 0.4507 %
||T1||/||T2|| : 12.5746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.522679 |
| 1 3 | 2 1 | 9 | | 0.200095 |
| 5 7 | 2 1 | 19 | | 0.812944 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.017532 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.018873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015855
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.421
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2726048469 34.6293394372
2 1.2858978228 34.9910597113
3 1.9165958600 52.1532263223
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.366368292364911
@@ 4 2 -195.353075316479050
@@ 4 3 -194.722377279267306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9973 %
Double Excitation Contribution : 1.0027 %
||T1||/||T2|| : 9.9361
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 | 12 | | -0.700967 |
| 7 6 | 1 1 | 10 | | 0.700967 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.008995 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.004612 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004550 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004283 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.008911 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004307 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.008911 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.004713 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.004713 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006039 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006039 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.008995 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004307 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008911 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008911 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.006200 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | -0.004564 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010200 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010200 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.004612 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004550 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004283 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.004713 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004713 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006039 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006039 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010200 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.006200 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | 0.004564 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010200 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006203 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004138 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006203 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007110 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004138 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006203 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006203 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007110 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007110 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007110 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.004653 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.004653 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.004494 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.004494 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005772 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006064 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.008369 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.004494 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.009749 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.004653 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | 0.004423 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | 0.004510 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.009367 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005772 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | 0.004938 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006064 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.008369 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.007472 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.016665 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.004494 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004653 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.016665 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.007472 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005772 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.009367 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.016665 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.016665 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.009749 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005772 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | -0.004423 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | -0.004938 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | -0.004510 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006572 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.004542 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.004542 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006520 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.006520 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006572 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004352 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.004542 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.006520 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.004542 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.006520 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.004352 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006160 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.006160 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.006160 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.006160 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1632 | 0.004149 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011947 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012110 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005226 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.011291 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.004852 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013821 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.008677 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012110 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007240 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008378 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013821 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011947 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.008353 |
| 4 5 5 1 | 1 3 2 3 | 9 15 | 1704 | -0.004149 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013639 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.004852 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013821 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.008353 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005226 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007240 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008378 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013821 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013639 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.008677 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.011291 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007999 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | -0.004544 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005562 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005511 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009771 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | 0.004183 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005562 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010095 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009875 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | 0.004183 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008632 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005511 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011094 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004422 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008632 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.004670 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.010095 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009771 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011094 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009875 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007999 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004422 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.004670 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | 0.004544 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | -0.004183 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | -0.004183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.004005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9467 %
Double Excitation Contribution : 1.0533 %
||T1||/||T2|| : 9.6922
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 | 12 | | 0.701800 |
| 7 6 | 1 1 | 10 | | 0.701800 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021317 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.021317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1436 %
Double Excitation Contribution : 2.8564 %
||T1||/||T2|| : 5.8318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695840 |
| 3 2 | 1 1 | 4 | | -0.695840 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 1 1 3 | 7 11 | 666 | 0.035942 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | 738 | 0.035942 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.038928 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.038928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197123
Printed all double excitations greater than 0.033802
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
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 1.2329260225 33.5496237017
2 1.2732612040 34.6471998208
3 1.8910763825 51.4588060143
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.406047116756696
@@ 4 2 -195.365711935324526
@@ 4 3 -194.747896756800600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6742 %
Double Excitation Contribution (+/-): 0.1020 % / 0.2239 %
||T1||/||T2|| : 17.4899
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 | 12 | | 0.700957 |
| 7 6 | 1 1 | 10 | | 0.700957 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004456 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.002736 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004607 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003076 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004404 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005267 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003053 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004304 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002350 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002896 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003028 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004456 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005267 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003053 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004304 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003076 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004404 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.003415 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003127 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002849 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003410 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002631 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005033 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.002736 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004607 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002350 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003028 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.002896 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002631 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005033 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.003415 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003127 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002849 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003410 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002599 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003075 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003075 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003539 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003098 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003539 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005301 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005560 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005560 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005301 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.002986 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002953 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004137 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004807 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002313 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003788 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004546 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006082 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002868 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002440 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.002986 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002953 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004137 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008392 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003428 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.008590 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002313 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005980 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008392 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003428 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004546 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006082 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005980 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008590 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004807 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003788 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002868 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002440 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003263 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003210 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003263 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003210 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003047 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002795 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003047 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005763 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005899 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002569 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.006058 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005480 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002364 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005187 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004011 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.005899 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002417 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003519 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002653 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004087 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006784 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005763 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004814 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006986 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002364 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006784 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004814 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002569 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002417 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003519 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002653 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004087 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005187 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006986 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004011 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.006058 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005480 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004376 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003617 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002600 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002555 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004452 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002540 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002600 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005501 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004250 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003989 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002555 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.003752 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005219 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003989 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002296 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005501 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004452 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005219 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004250 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004376 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003617 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002296 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002540 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.002283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6366 %
Double Excitation Contribution (+/-): 0.1108 % / 0.2526 %
||T1||/||T2|| : 16.5577
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 | 12 | | 0.703307 |
| 7 6 | 1 1 | 10 | | -0.703307 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004524 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.002890 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005009 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003099 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004379 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005440 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003099 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004379 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002916 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002916 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004524 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005440 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.003099 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004379 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.003099 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004379 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.003987 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.003498 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003174 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.002898 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003454 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003454 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.002890 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.005009 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002916 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.002916 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003454 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.003498 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003174 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002898 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003454 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | -0.004153 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002762 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002739 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.002762 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002739 |
| 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | 0.003501 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | -0.002977 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | 0.003501 |
| 5 5 7 6 | 2 4 1 1 | 19 20 | (-) 456 | -0.003067 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005679 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005546 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | -0.002773 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005546 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002773 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005679 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002896 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003043 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003001 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004199 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.004892 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003845 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.004883 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.006289 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002896 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | 0.002691 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003043 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003001 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004199 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.008827 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.003566 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011024 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.005700 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008827 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003566 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002896 |
| 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | 0.002450 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004883 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006289 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005700 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011024 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004892 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003845 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002896 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | 0.002450 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002691 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003309 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003309 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.002766 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005633 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006080 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.002623 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.006258 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.005669 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002436 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005342 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003369 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006080 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002514 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003636 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002740 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004207 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008537 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005633 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.005178 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007215 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.002436 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008537 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.005178 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002623 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.002514 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003636 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.002740 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004207 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005342 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.007215 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | -0.003369 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.006258 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005669 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004734 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.004028 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002798 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002773 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.004095 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | -0.002645 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.002798 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005904 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004652 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | 0.002577 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.004343 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002773 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004545 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005896 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004343 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005904 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004095 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005896 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004652 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004734 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.004028 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002645 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004545 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.002411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0997 %
Double Excitation Contribution (+/-): 0.2411 % / 0.6592 %
||T1||/||T2|| : 10.4915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.699759 |
| 3 2 | 1 1 | 4 | | -0.699759 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 55 | -0.004894 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 58 | 0.006228 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004081 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003975 |
| 5 2 7 1 | 3 1 1 2 | 20 3 | (-) 66 | -0.004032 |
| 5 2 7 1 | 6 1 1 2 | 23 3 | (-) 69 | 0.003886 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.012486 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 141 | -0.006228 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 210 | -0.004894 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 193 | -0.004094 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 215 | -0.005803 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 215 | -0.004094 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004267 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004267 |
| 3 5 1 6 | 1 1 2 1 | 3 17 | (-) 371 | -0.003886 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004081 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003975 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.012486 |
| 3 5 1 6 | 1 5 2 1 | 3 21 | (-) 463 | -0.004032 |
| 4 1 1 1 | 1 1 1 3 | 1 11 | (+) 660 | 0.004864 |
| 4 1 1 1 | 1 1 1 3 | 1 11 | (-) 660 | -0.007809 |
| 4 1 1 1 | 1 1 3 3 | 3 11 | (-) 662 | 0.004324 |
| 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | -0.010164 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005866 |
| 3 1 2 1 | 1 5 1 3 | 4 15 | (+) 715 | 0.005447 |
| 3 1 2 1 | 1 5 1 3 | 4 15 | (-) 715 | -0.006194 |
| 3 1 2 1 | 2 5 1 3 | 5 15 | (-) 716 | 0.006545 |
| 2 1 3 1 | 2 4 1 2 | 7 9 | (+) 640 | -0.004597 |
| 2 1 3 1 | 1 5 1 2 | 6 10 | (-) 652 | -0.009201 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.017952 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.015415 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (-) 668 | -0.015252 |
| 8 1 5 1 | 1 5 2 3 | 9 15 | (-) 720 | -0.009201 |
| 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | -0.010164 |
| 6 1 7 1 | 1 4 1 2 | 12 9 | (+) 645 | 0.005447 |
| 6 1 7 1 | 1 4 1 2 | 12 9 | (-) 645 | -0.006194 |
| 6 1 7 1 | 2 4 1 2 | 13 9 | (-) 646 | 0.006545 |
| 6 1 7 1 | 1 4 1 3 | 12 14 | (+) 710 | -0.004597 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.017952 |
| 2 2 3 2 | 1 1 1 1 | 6 16 | (+) 730 | 0.004864 |
| 2 2 3 2 | 1 1 1 1 | 6 16 | (-) 730 | -0.007809 |
| 8 2 5 2 | 1 1 1 1 | 8 16 | (-) 732 | 0.004324 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.015415 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (-) 736 | -0.015252 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005866 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005263 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.012080 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.012080 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005263 |
| 1 2 7 5 | 2 1 1 2 | 20 16 | (-) 1349 | -0.003835 |
| 3 1 5 6 | 1 4 2 1 | 16 21 | (-) 1460 | -0.003835 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005905 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.004327 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004907 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004630 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005105 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.004327 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.004722 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005905 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005417 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.004722 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005105 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005417 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004907 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004630 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.011067 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.013279 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.005975 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.006538 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.015898 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.004519 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.005975 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.013046 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.016243 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.012704 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.006823 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.011019 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.006538 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.013081 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.009780 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.010913 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.006823 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.011019 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.004519 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.013046 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.015898 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.010913 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.016243 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.012704 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.011067 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.013279 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.013081 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.009780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.003795
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8580665990 23.3491799043
2 0.9325578309 25.3761894345
3 1.4864188205 40.4475136227
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.780906540246605
@@ 5 2 -195.706415308394838
@@ 5 3 -195.152554318750958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8699 %
Double Excitation Contribution : 1.1301 %
||T1||/||T2|| : 9.3534
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 | 33 | | 0.702675 |
| 3 7 | 1 1 | 35 | | -0.702675 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.022821 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.024367 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.022936 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.024367 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | 0.022821 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.022936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7698 %
Double Excitation Contribution : 1.2302 %
||T1||/||T2|| : 8.9602
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 | 33 | | 0.699691 |
| 3 7 | 1 1 | 35 | | 0.699691 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.025048 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.022819 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.025048 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.022819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4282 %
Double Excitation Contribution : 2.5718 %
||T1||/||T2|| : 6.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.967459 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.048587 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.032576 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.055149 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.055149 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.038867 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.037770 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.033953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197411
Printed all double excitations greater than 0.032074
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7836461169 21.3240955727
2 0.8269952658 22.5036859176
3 1.4235722096 38.7373703452
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.855327022351332
@@ 5 2 -195.811977873487592
@@ 5 3 -195.215400929722875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6729 %
Double Excitation Contribution (+/-): 0.1038 % / 0.2233 %
||T1||/||T2|| : 17.4549
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 | 33 | | 0.701852 |
| 3 7 | 1 1 | 35 | | 0.701852 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013020 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199673
Printed all double excitations greater than 0.011439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6335 %
Double Excitation Contribution (+/-): 0.1102 % / 0.2563 %
||T1||/||T2|| : 16.4883
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 | 33 | | -0.704783 |
| 3 7 | 1 1 | 35 | | 0.704783 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013427 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2488 %
Double Excitation Contribution (+/-): 0.2736 % / 0.4776 %
||T1||/||T2|| : 11.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.261511 |
| 5 1 | 1 3 | 13 | | 0.950503 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024287 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.026127 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024287 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.026127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017334
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8659063336 23.5625099342
2 1.2183191988 33.1521518087
3 1.7602663914 47.8992850891
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.773066805663774
@@ 6 2 -195.420653940499136
@@ 6 3 -194.878706747861543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution : 1.5869 %
||T1||/||T2|| : 7.8751
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 | 18 | | 0.988127 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.051736 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.042934 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.027283 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.028106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5849 %
Double Excitation Contribution : 1.4151 %
||T1||/||T2|| : 8.3467
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 | 19 | | 0.987332 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.032902 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.026317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1845 %
Double Excitation Contribution : 2.8155 %
||T1||/||T2|| : 5.8752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.832688 |
| 5 2 | 1 1 | 7 | | 0.497870 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 1 3 1 1 | 1 19 | 649 | 0.035911 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056419 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | -0.040561 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | -0.034452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033559
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8550490150 23.2670672664
2 1.1666601388 31.7464372799
3 1.7295387085 47.0631423023
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.783924124260238
@@ 6 2 -195.472313000469228
@@ 6 3 -194.909434430816816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5218 %
Double Excitation Contribution (+/-): 0.1351 % / 0.3431 %
||T1||/||T2|| : 14.4257
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 | 18 | | 0.994705 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.023500 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018701 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.021519 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.014062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5448 %
Double Excitation Contribution (+/-): 0.1496 % / 0.3055 %
||T1||/||T2|| : 14.7881
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 | 19 | | 0.985481 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.015561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2577 %
Double Excitation Contribution (+/-): 0.1928 % / 0.5495 %
||T1||/||T2|| : 11.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.823068 |
| 5 2 | 1 1 | 7 | | 0.493892 |
| 6 1 | 1 3 | 5 | | 0.225551 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | 0.017763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017231
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8659063336 23.5625099342
2 1.2183191988 33.1521518087
3 1.7602663914 47.8992850891
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.773066805663774
@@ 7 2 -195.420653940499136
@@ 7 3 -194.878706747861514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4131 %
Double Excitation Contribution : 1.5869 %
||T1||/||T2|| : 7.8751
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 | 19 | | 0.988127 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.027283 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.028106 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.042934 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.051736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5849 %
Double Excitation Contribution : 1.4151 %
||T1||/||T2|| : 8.3467
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 | 20 | | 0.987332 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.026317 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.032902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1845 %
Double Excitation Contribution : 2.8155 %
||T1||/||T2|| : 5.8752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | 0.832688 |
| 5 3 | 1 1 | 8 | | 0.497870 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 2 1 1 | 1 19 | 649 | 0.035911 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056419 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | -0.034452 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | -0.040561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033559
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8550490150 23.2670672664
2 1.1666601388 31.7464372799
3 1.7295387085 47.0631423023
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.783924124260267
@@ 7 2 -195.472313000469228
@@ 7 3 -194.909434430816788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5218 %
Double Excitation Contribution (+/-): 0.1351 % / 0.3431 %
||T1||/||T2|| : 14.4257
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 | 19 | | 0.994705 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018701 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.014062 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.021519 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.023500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5448 %
Double Excitation Contribution (+/-): 0.1496 % / 0.3055 %
||T1||/||T2|| : 14.7881
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 | 20 | | 0.985481 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.015561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2577 %
Double Excitation Contribution (+/-): 0.1928 % / 0.5495 %
||T1||/||T2|| : 11.5639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | 0.823068 |
| 5 3 | 1 1 | 8 | | 0.493892 |
| 7 1 | 1 3 | 5 | | 0.225551 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | 0.017763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017231
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8580667076 23.3491828586
2 0.8599786133 23.4012084594
3 2.3425376952 63.7436932515
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.780906431680165
@@ 8 2 -195.778994525970091
@@ 8 3 -194.296435444050644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8699 %
Double Excitation Contribution : 1.1301 %
||T1||/||T2|| : 9.3534
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 | 12 | | 0.702662 |
| 3 6 | 1 1 | 10 | | 0.702689 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.024717 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.024717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8839 %
Double Excitation Contribution : 1.1161 %
||T1||/||T2|| : 9.4125
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 | 12 | | -0.702598 |
| 3 6 | 1 1 | 10 | | 0.702618 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.024652 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.024652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 63.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4081 %
Double Excitation Contribution : 2.5919 %
||T1||/||T2|| : 6.1305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.697328 |
| 7 2 | 1 1 | 4 | | -0.697334 |
+-----------------------------------------------------------------------------+
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.035621 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.035630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032198
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8269953959 22.5036894578
2 0.8619204428 23.4540483272
3 2.3125142088 62.9267126255
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.811977743388411
@@ 8 2 -195.777052696501357
@@ 8 3 -194.326458930533448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6335 %
Double Excitation Contribution (+/-): 0.1102 % / 0.2563 %
||T1||/||T2|| : 16.4883
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 | 12 | | 0.704783 |
| 3 6 | 1 1 | 10 | | 0.704783 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.002474 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.002474 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.003702 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.003702 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.002505 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.002505 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004278 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004278 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | -0.002536 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | -0.002536 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.002637 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.002637 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.005773 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.005773 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.003808 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.003654 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.003808 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.003654 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.007804 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006225 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003940 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003775 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004471 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005255 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006225 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.007804 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004471 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003775 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006170 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006170 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003342 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003255 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003342 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003255 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007060 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005691 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005867 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004123 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004689 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004844 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.003052 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.003883 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.002665 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.003883 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.003052 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.002665 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010138 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005691 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005867 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005424 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007060 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004844 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004123 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.002597 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.006345 |
| 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002815 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004512 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004437 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005504 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.003089 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004396 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003049 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004666 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.003097 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005525 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003471 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003892 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003299 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.002469 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | (-) 910 | -0.002501 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003010 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003560 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.002843 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003620 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | -0.003026 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | -0.002924 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | (-) 899 | -0.002595 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003038 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005185 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.003573 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.002597 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.006345 |
| 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002815 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004512 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005504 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.003089 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004396 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004437 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.003097 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005525 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.003471 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003892 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003049 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004666 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003299 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003010 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.002469 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | (-) 1462 | 0.002501 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.002843 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | -0.002924 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003620 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003560 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | 0.003026 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003038 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.003573 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | (-) 1457 | -0.002595 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005255 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003940 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.002967 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (+) 1853 | 0.002609 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.006933 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005261 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.002548 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003549 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006171 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005424 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002847 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004689 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002967 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (+) 1923 | 0.002609 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006933 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006059 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011822 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.003118 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.002548 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010138 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.010003 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006059 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.003118 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006171 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.010003 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011822 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005261 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003549 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.002422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6080 %
Double Excitation Contribution (+/-): 0.1187 % / 0.2733 %
||T1||/||T2|| : 15.9411
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 | 12 | | -0.705180 |
| 3 6 | 1 1 | 10 | | 0.705180 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.002514 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.002514 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.003761 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.003761 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.002584 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.002584 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004339 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004339 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | -0.002624 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.002624 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.002673 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.002673 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.005870 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.005870 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.003955 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.003786 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.003955 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.003786 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.007977 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006339 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003981 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003864 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004626 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005411 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006339 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007977 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004626 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.003864 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006269 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006269 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003467 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003400 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003467 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003400 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007169 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.006009 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006163 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004280 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005357 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005100 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.002563 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.003881 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.004838 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.002865 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.002563 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.004838 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.003881 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.002865 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010421 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.006009 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006163 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005520 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007169 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005100 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004280 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.002640 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.006452 |
| 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002853 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.004541 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004431 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005604 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | -0.003113 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004431 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.003917 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.003142 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005576 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003503 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003917 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003321 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | (-) 910 | -0.002521 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.002521 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003589 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.002848 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003589 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | -0.002959 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002959 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | (-) 899 | -0.002609 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.002660 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.003599 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.003057 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006138 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004666 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.002609 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.002640 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.006452 |
| 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | 0.002853 |
| 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | 0.003170 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004541 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005604 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.003113 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004431 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004431 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.003142 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005576 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.003503 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003917 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.003917 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003321 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | -0.002521 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | (-) 1462 | -0.002521 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.002848 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | -0.002959 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003589 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003589 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002959 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.002660 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004666 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.002609 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | (-) 1457 | 0.002609 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005411 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003981 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.003006 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (+) 1853 | 0.002640 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007014 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005334 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.002563 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003582 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007097 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005520 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002865 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005357 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | 0.003006 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (+) 1923 | -0.002640 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007014 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006140 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012060 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | 0.003113 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.002563 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010421 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.010534 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.006140 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.003113 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.007097 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.010534 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012060 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.005334 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003582 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.002865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.002504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 62.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1491 %
Double Excitation Contribution (+/-): 0.2347 % / 0.6162 %
||T1||/||T2|| : 10.7948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.702812 |
| 7 2 | 1 1 | 4 | | -0.702812 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.004361 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004361 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.005746 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.005746 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | -0.006309 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | -0.006309 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.006653 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.006653 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.005284 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.005284 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.011932 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.010525 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.011932 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.010525 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.006588 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.007253 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.014158 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.011216 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.013043 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.007253 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.006588 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.011216 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.014158 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.005078 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.005078 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.010536 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.012773 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.010536 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.012773 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.005946 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005243 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006649 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.012224 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.009478 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.010338 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.014305 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.017434 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.017434 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.013714 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.014305 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005243 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006649 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005667 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005946 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.010338 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.012224 |
| 6 3 1 1 | 2 1 2 2 | 4 3 | (-) 518 | -0.003746 |
| 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | 0.006130 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (-) 524 | 0.005008 |
| 2 3 5 1 | 2 1 2 2 | 17 3 | (-) 531 | 0.003929 |
| 1 3 6 1 | 2 1 1 2 | 19 3 | (-) 533 | -0.004028 |
| 1 3 6 1 | 4 1 1 2 | 21 3 | (-) 535 | 0.003975 |
| 2 4 5 2 | 2 1 1 1 | 15 7 | (+) 621 | -0.004859 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.006053 |
| 5 1 2 3 | 4 2 1 1 | 10 9 | (-) 662 | 0.003842 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005581 |
| 2 5 5 7 | 2 3 1 1 | 15 20 | (-) 920 | 0.003796 |
| 7 2 1 1 | 2 1 2 2 | 4 3 | (-) 1047 | -0.003746 |
| 5 2 3 1 | 2 1 1 2 | 9 3 | (-) 1052 | -0.005008 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | 0.006130 |
| 4 2 6 1 | 1 1 1 2 | 18 3 | (-) 1061 | -0.004028 |
| 1 2 7 1 | 2 1 1 2 | 20 3 | (-) 1063 | -0.003975 |
| 1 2 7 1 | 5 1 1 2 | 23 3 | (-) 1066 | 0.003929 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.006053 |
| 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | 0.004058 |
| 5 1 3 2 | 2 4 1 1 | 9 10 | (-) 1213 | -0.003842 |
| 3 1 5 2 | 2 2 1 1 | 15 8 | (+) 1173 | -0.004859 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005581 |
| 3 5 5 6 | 2 5 1 1 | 15 21 | (-) 1472 | -0.003796 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | -0.007450 |
| 8 1 1 1 | 1 1 3 3 | 3 11 | (-) 1659 | 0.003984 |
| 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | -0.010061 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | 0.004812 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | -0.007311 |
| 7 1 2 1 | 2 5 1 3 | 5 15 | (-) 1713 | 0.003893 |
| 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | -0.008106 |
| 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.014126 |
| 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.010619 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.013043 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | -0.008106 |
| 3 1 6 1 | 1 1 1 3 | 10 11 | (+) 1666 | 0.004001 |
| 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | -0.010061 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | 0.004812 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | -0.007311 |
| 2 1 7 1 | 2 4 1 2 | 13 9 | (-) 1643 | 0.003893 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.014126 |
| 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | -0.007450 |
| 4 2 5 2 | 1 1 1 1 | 8 16 | (-) 1729 | 0.003984 |
| 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.010619 |
| 2 2 7 2 | 2 1 1 1 | 13 16 | (+) 1734 | 0.004001 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005667 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.009478 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.013714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.003690
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -196.6389731392916360
Iter. 1: Coupled cluster CCSD energy : -196.6417988971681439
Iter. 2: Coupled cluster CCSD energy : -196.6448218104914076
Iter. 3: Coupled cluster CCSD energy : -196.6448304786416941
Iter. 4: Coupled cluster CCSD energy : -196.6448413425814294
Iter. 5: Coupled cluster CCSD energy : -196.6448404230267499
Iter. 6: Coupled cluster CCSD energy : -196.6448395148177326
Iter. 7: Coupled cluster CCSD energy : -196.6448395006097769
Iter. 8: Coupled cluster CCSD energy : -196.6448394854942023
Iter. 9: Coupled cluster CCSD energy : -196.6448394844781546
CCSD energy converged to within 0.10D-07 is -196.644839484478
Final 2-norm of the CC vector function: 6.29446529D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.3025121386
Total RSTAR energy: -196.6389731393
Total CCSD energy: -196.6448394845
+--------------------------------------------+
! 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: 2617
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 1.2830744619 34.9142321529
2 1.4404763384 39.1973550886
3 1.6166763183 43.9920004412
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.361765022572058
@@ 1 2 -195.204363146112826
@@ 1 3 -195.028163166147834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8439 %
Double Excitation Contribution : 1.1561 %
||T1||/||T2|| : 9.2466
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 | 32 | | -0.701175 |
| 7 7 | 1 1 | 34 | | 0.701175 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.023902 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.023902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8091 %
Double Excitation Contribution : 2.1909 %
||T1||/||T2|| : 6.6816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.262463 |
| 5 5 | 1 2 | 26 | | -0.429963 |
| 6 6 | 1 1 | 32 | | 0.586583 |
| 7 7 | 1 1 | 34 | | 0.586583 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.035085 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.035085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4532 %
Double Excitation Contribution : 7.5468 %
||T1||/||T2|| : 3.5001
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 | 16 | | -0.221450 |
| 3 3 | 1 1 | 18 | | -0.221450 |
| 5 5 | 1 2 | 26 | | 0.790231 |
| 6 6 | 1 1 | 32 | | 0.290302 |
| 7 7 | 1 1 | 34 | | 0.290302 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.055966 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.055966 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.133961 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.133961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192305
Printed all double excitations greater than 0.054943
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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 1.1681320148 31.7864890614
2 1.2303287629 33.4789486706
3 1.4986830768 40.7812410118
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.476707469724772
@@ 1 2 -195.414510721624708
@@ 1 3 -195.146156407676386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7197 %
Double Excitation Contribution (+/-): 0.1155 % / 0.1648 %
||T1||/||T2|| : 18.8600
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 | 32 | | 0.681128 |
| 7 7 | 1 1 | 34 | | 0.681128 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199719
Printed all double excitations greater than 0.010590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6302 %
Double Excitation Contribution (+/-): 0.0951 % / 0.2747 %
||T1||/||T2|| : 16.4140
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 | 32 | | 0.700462 |
| 7 7 | 1 1 | 34 | | -0.700462 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.017218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199630
Printed all double excitations greater than 0.012162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1639 %
Double Excitation Contribution (+/-): 0.2023 % / 0.6337 %
||T1||/||T2|| : 10.8908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.479127 |
| 5 5 | 1 2 | 26 | | 0.840081 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.024519 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.024519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.6949445269 18.9104025272
2 1.6702388683 45.4495115681
3 1.8574871449 50.5447963638
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.949894957535463
@@ 2 2 -194.974600616164537
@@ 2 3 -194.787352339621464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6842 %
Double Excitation Contribution : 2.3158 %
||T1||/||T2|| : 6.4948
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 | 17 | | 0.986915 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.031804 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.054970 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.033686 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.066623 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.052401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6301 %
Double Excitation Contribution : 2.3699 %
||T1||/||T2|| : 6.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.977194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.031575 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.035031 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.048993 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.034017 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.041211 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.035341 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.034448 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.034996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6257 %
Double Excitation Contribution : 96.3743 %
||T1||/||T2|| : 0.1940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.187528 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.674173 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.651177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.038083
Printed all double excitations greater than 0.196341
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.6618790142 18.0106441567
2 1.6322157798 44.4148506983
3 1.8233059113 49.6146776848
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.982960470249481
@@ 2 2 -195.012623704657017
@@ 2 3 -194.821533573173213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3258 %
Double Excitation Contribution (+/-): 0.1742 % / 0.5000 %
||T1||/||T2|| : 12.1380
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 | 17 | | 0.993506 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.016573 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.031925 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.022335 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.026631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3598 %
Double Excitation Contribution (+/-): 0.1191 % / 0.5211 %
||T1||/||T2|| : 12.4581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.974555 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.018633 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.017222 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.016751 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017328 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017796 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.017234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6628 %
Double Excitation Contribution (+/-): 20.1576 % / 56.1797 %
||T1||/||T2|| : 0.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.472709 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.571923 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.436152 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.223709 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.385292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.097289
Printed all double excitations greater than 0.174742
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.6949445269 18.9104025272
2 1.6702388683 45.4495115681
3 1.8574871449 50.5447963638
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.949894957535463
@@ 3 2 -194.974600616164537
@@ 3 3 -194.787352339621492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6842 %
Double Excitation Contribution : 2.3158 %
||T1||/||T2|| : 6.4948
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 | 18 | | 0.986915 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.052401 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.033686 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.066623 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.031804 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.054970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6301 %
Double Excitation Contribution : 2.3699 %
||T1||/||T2|| : 6.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.977194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.031575 |
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.034017 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.048993 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.035031 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.041211 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034996 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.034448 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.035341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6257 %
Double Excitation Contribution : 96.3743 %
||T1||/||T2|| : 0.1940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.187528 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.674173 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.651177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.038083
Printed all double excitations greater than 0.196341
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.6618790142 18.0106441567
2 1.6322157798 44.4148506983
3 1.8233059113 49.6146776848
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.982960470249481
@@ 3 2 -195.012623704656988
@@ 3 3 -194.821533573173213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3258 %
Double Excitation Contribution (+/-): 0.1742 % / 0.5000 %
||T1||/||T2|| : 12.1380
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 | 18 | | 0.993506 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.026631 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.016573 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.031925 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.022335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3598 %
Double Excitation Contribution (+/-): 0.1191 % / 0.5211 %
||T1||/||T2|| : 12.4581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.974555 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.017222 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018633 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.016751 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017234 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017796 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.017328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6628 %
Double Excitation Contribution (+/-): 20.1576 % / 56.1797 %
||T1||/||T2|| : 0.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.472709 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.223709 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.571923 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.436152 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.385292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.097289
Printed all double excitations greater than 0.174742
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 1.2700240395 34.5591120940
2 1.2830743773 34.9142298510
3 1.7077001898 46.4688859794
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.374815445005765
@@ 4 2 -195.361765107166548
@@ 4 3 -194.937139294703002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7408 %
Double Excitation Contribution : 1.2592 %
||T1||/||T2|| : 8.8553
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 | 12 | | -0.699755 |
| 7 6 | 1 1 | 10 | | 0.699755 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010011 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.007443 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005224 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004566 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009528 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004822 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009528 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005287 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005287 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006697 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006697 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010011 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004822 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009528 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009528 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.009656 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011426 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011426 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.007443 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005224 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004566 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005287 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005287 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006697 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006697 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011426 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.009656 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011426 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007108 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004684 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007108 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008030 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004684 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007108 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007108 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008030 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008030 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008030 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.005912 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.005912 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005935 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006173 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006173 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005935 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007429 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007341 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.009941 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006173 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.012714 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.005912 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012270 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007429 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | 0.004517 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007341 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009941 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.009089 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.020967 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006173 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.005912 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.020967 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.009089 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007429 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012270 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.020967 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.020967 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.012714 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007429 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | -0.004517 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004752 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004752 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007747 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005534 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005534 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008087 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008087 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007747 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005429 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005534 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008087 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005534 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008087 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005429 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008586 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008586 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008586 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008586 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011619 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012344 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005191 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010689 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.004925 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013830 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.009902 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012344 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007371 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008692 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013830 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011619 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010534 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013740 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.004925 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013830 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010534 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005191 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007371 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008692 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013830 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013740 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.009902 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010689 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004683 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.005936 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005646 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005458 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007522 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005646 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006891 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009565 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.007867 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005458 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011556 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004601 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.007867 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.004923 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006891 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007522 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011556 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009565 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004683 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.005936 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004601 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.004923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.004489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6435 %
Double Excitation Contribution : 1.3565 %
||T1||/||T2|| : 8.5275
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 | 12 | | 0.700464 |
| 7 6 | 1 1 | 10 | | 0.700464 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.028187 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.028187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0088 %
Double Excitation Contribution : 99.9912 %
||T1||/||T2|| : 0.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.002514 |
| 3 2 | 1 1 | 4 | | 0.002514 |
| 6 7 | 1 1 | 12 | | 0.006114 |
| 7 6 | 1 1 | 10 | | 0.006114 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.920694 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.325842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 1.2303287502 33.4789483261
2 1.2697353363 34.5512560802
3 1.7965085876 48.8854854129
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.414510734283539
@@ 4 2 -195.375104148206731
@@ 4 3 -194.848330896906646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6302 %
Double Excitation Contribution (+/-): 0.0951 % / 0.2747 %
||T1||/||T2|| : 16.4141
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 | 12 | | 0.700462 |
| 7 6 | 1 1 | 10 | | 0.700462 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004876 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.002707 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002519 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002715 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004380 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002925 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004768 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004870 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002950 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004523 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002465 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002635 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003117 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003379 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004876 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004870 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002950 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004523 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002925 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004768 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004241 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003513 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003476 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003641 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002545 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005673 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.002707 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002519 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002715 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004380 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002635 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002465 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003379 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003117 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002545 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005673 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004241 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003513 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003476 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003641 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002608 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003515 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003515 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003987 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003029 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003987 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004884 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005342 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005342 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004884 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003790 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002885 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005170 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003090 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006627 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002949 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003669 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005914 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005938 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003717 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003790 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002885 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005170 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007892 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004012 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011353 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003090 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002949 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005867 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007892 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004012 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005914 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005938 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005867 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011353 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006627 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003669 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003717 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003804 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002740 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002566 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004046 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003804 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002778 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002740 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004046 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002566 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002778 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004225 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003405 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004225 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005605 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006172 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002681 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005661 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005321 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002457 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004608 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004402 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006172 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003590 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004293 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006829 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005605 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006190 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007181 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002457 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006829 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006190 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002681 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003590 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004293 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004608 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007181 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004402 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005661 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005321 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002512 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004502 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002697 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002495 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003371 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002672 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002697 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005025 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004109 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003421 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002495 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.003965 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005475 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003421 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002549 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005025 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003371 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005475 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004109 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002512 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004502 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002549 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002672 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199630
Printed all double excitations greater than 0.002432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5691 %
Double Excitation Contribution (+/-): 0.1040 % / 0.3269 %
||T1||/||T2|| : 15.2011
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 | 12 | | 0.702738 |
| 7 6 | 1 1 | 10 | | -0.702738 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015031 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5256 %
Double Excitation Contribution (+/-): 0.0248 % / 94.4496 %
||T1||/||T2|| : 0.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.165325 |
| 3 2 | 1 1 | 4 | | 0.165325 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.496567 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.459510 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.496567 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.459510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.047013
Printed all double excitations greater than 0.194396
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 0.8554979805 23.2792842395
2 0.9293023296 25.2876027387
3 1.4886517423 40.5082745146
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.789341503930075
@@ 5 2 -195.715537154849386
@@ 5 3 -195.156187742176911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5348 %
Double Excitation Contribution : 1.4652 %
||T1||/||T2|| : 8.2007
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 | 33 | | 0.701436 |
| 3 7 | 1 1 | 35 | | -0.701436 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.030952 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033015 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.030952 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4408 %
Double Excitation Contribution : 1.5592 %
||T1||/||T2|| : 7.9458
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 | 33 | | 0.698462 |
| 3 7 | 1 1 | 35 | | 0.698462 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.030680 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.031478 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.030680 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.031478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0667 %
Double Excitation Contribution : 2.9333 %
||T1||/||T2|| : 5.7525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.963200 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.050805 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.036892 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.052644 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.052644 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.041823 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.043091 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.038331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034254
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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 0.7806807085 21.2434027034
2 0.8247712728 22.4431679882
3 1.4236469656 38.7394045592
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.864158776011237
@@ 5 2 -195.820068211725953
@@ 5 3 -195.221192518918315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6327 %
Double Excitation Contribution (+/-): 0.0996 % / 0.2678 %
||T1||/||T2|| : 16.4688
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 | 33 | | 0.701673 |
| 3 7 | 1 1 | 35 | | 0.701673 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015113 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5852 %
Double Excitation Contribution (+/-): 0.0967 % / 0.3180 %
||T1||/||T2|| : 15.4948
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 | 33 | | -0.704554 |
| 3 7 | 1 1 | 35 | | 0.704554 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015441 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2040 %
Double Excitation Contribution (+/-): 0.2366 % / 0.5593 %
||T1||/||T2|| : 11.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.273832 |
| 5 1 | 1 3 | 13 | | 0.946426 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.022159 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.026199 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.022159 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.026199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017843
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.8618456129 23.4520121012
2 1.2159439168 33.0875170984
3 1.6857203000 45.8707827548
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.782993871618373
@@ 6 2 -195.428895567655218
@@ 6 3 -194.959119184442642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8658 %
Double Excitation Contribution : 2.1342 %
||T1||/||T2|| : 6.7716
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 | 18 | | 0.985234 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.032811 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.030291 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.064041 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.045537 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.030308 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.032303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1899 %
Double Excitation Contribution : 1.8101 %
||T1||/||T2|| : 7.3652
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 | 19 | | 0.985160 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039993 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.027055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3209 %
Double Excitation Contribution : 81.6791 %
||T1||/||T2|| : 0.4736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.251954 |
| 5 2 | 1 1 | 7 | | 0.339949 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.702590 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.184082 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.493981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.085606
Printed all double excitations greater than 0.180753
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.8520737920 23.1861073288
2 1.1641215609 31.6773590597
3 1.6656992965 45.3259835348
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.792765692498705
@@ 6 2 -195.480717923618187
@@ 6 3 -194.979140187996308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4457 %
Double Excitation Contribution (+/-): 0.1174 % / 0.4369 %
||T1||/||T2|| : 13.3942
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 | 18 | | 0.994213 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.026688 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.016547 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.023511 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.015768 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.017797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4496 %
Double Excitation Contribution (+/-): 0.1486 % / 0.4018 %
||T1||/||T2|| : 13.4419
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 | 19 | | 0.984874 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.3260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0399 %
Double Excitation Contribution (+/-): 8.5156 % / 67.4445 %
||T1||/||T2|| : 0.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | -0.354480 |
| 5 2 | 1 1 | 7 | | 0.330763 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.554987 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.285493 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.580144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.098061
Printed all double excitations greater than 0.174310
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.8618456129 23.4520121012
2 1.2159439168 33.0875170984
3 1.6857203000 45.8707827548
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.782993871618373
@@ 7 2 -195.428895567655218
@@ 7 3 -194.959119184442642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8658 %
Double Excitation Contribution : 2.1342 %
||T1||/||T2|| : 6.7716
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 | 19 | | 0.985234 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.030291 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.032811 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.030308 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.032303 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.045537 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.064041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1899 %
Double Excitation Contribution : 1.8101 %
||T1||/||T2|| : 7.3652
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 | 20 | | 0.985160 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.027055 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3209 %
Double Excitation Contribution : 81.6791 %
||T1||/||T2|| : 0.4736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | 0.251954 |
| 5 3 | 1 1 | 8 | | 0.339949 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.702590 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.184082 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.493981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.085606
Printed all double excitations greater than 0.180753
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.8520737920 23.1861073288
2 1.1641215609 31.6773590597
3 1.6656992965 45.3259835348
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.792765692498733
@@ 7 2 -195.480717923618187
@@ 7 3 -194.979140187996308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4457 %
Double Excitation Contribution (+/-): 0.1174 % / 0.4369 %
||T1||/||T2|| : 13.3942
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 | 19 | | 0.994213 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.016547 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.015768 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.017797 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.023511 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.026688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4496 %
Double Excitation Contribution (+/-): 0.1486 % / 0.4018 %
||T1||/||T2|| : 13.4419
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 | 20 | | 0.984874 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.3260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0399 %
Double Excitation Contribution (+/-): 8.5156 % / 67.4445 %
||T1||/||T2|| : 0.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | -0.354480 |
| 5 3 | 1 1 | 8 | | 0.330763 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.554987 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.285493 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.580144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.098061
Printed all double excitations greater than 0.174310
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.8554979804 23.2792842367
2 0.8571518181 23.3242874484
3 1.7669152331 48.0802092738
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.789341504033217
@@ 8 2 -195.787687666386120
@@ 8 3 -194.877924251397189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5348 %
Double Excitation Contribution : 1.4652 %
||T1||/||T2|| : 8.2007
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 | 12 | | 0.701437 |
| 3 6 | 1 1 | 10 | | 0.701434 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.031901 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.031901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5709 %
Double Excitation Contribution : 1.4291 %
||T1||/||T2|| : 8.3052
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 | 12 | | -0.701445 |
| 3 6 | 1 1 | 10 | | 0.701444 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.031683 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.031683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution : 99.9816 %
||T1||/||T2|| : 0.0136
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 | 12 | | 0.009134 |
| 3 6 | 1 1 | 10 | | -0.009134 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.701363 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.701398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.002714
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.8247713722 22.4431706932
2 0.8592454879 23.3812591031
3 1.7531253025 47.7049661734
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.820068112317443
@@ 8 2 -195.785593996535823
@@ 8 3 -194.891714182020507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5852 %
Double Excitation Contribution (+/-): 0.0967 % / 0.3181 %
||T1||/||T2|| : 15.4946
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 | 12 | | 0.704554 |
| 3 6 | 1 1 | 10 | | 0.704554 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014787 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.014787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5485 %
Double Excitation Contribution (+/-): 0.1070 % / 0.3445 %
||T1||/||T2|| : 14.8493
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 | 12 | | -0.704912 |
| 3 6 | 1 1 | 10 | | 0.704912 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014932 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0070 %
Double Excitation Contribution (+/-): 0.0736 % / 99.9194 %
||T1||/||T2|| : 0.0084
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 | 12 | | -0.005116 |
| 3 6 | 1 1 | 10 | | -0.005116 |
| 6 3 | 1 1 | 6 | | -0.002905 |
| 7 2 | 1 1 | 4 | | -0.002905 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.700718 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.700718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.001677
Printed all double excitations greater than 0.199993
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -196.6448394844781546
Iter. 1: Coupled cluster CC3 energy : -196.6483239333614392
Iter. 2: Coupled cluster CC3 energy : -196.6481712174957579
Iter. 3: Coupled cluster CC3 energy : -196.6482015470220404
Iter. 4: Coupled cluster CC3 energy : -196.6482040610066235
Iter. 5: Coupled cluster CC3 energy : -196.6482037445191224
Iter. 6: Coupled cluster CC3 energy : -196.6482037829022715
Iter. 7: Coupled cluster CC3 energy : -196.6482037874472155
CC3 energy converged to within 0.10D-07 is -196.648203787447
Final 2-norm of the CC vector function: 2.52545656D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.3025121386
Total RSTAR energy: -196.6448394845
Total CC3 energy: -196.6482037874
+--------------------------------------------+
! 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: 2617
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= 1.616676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2830542950 34.9136833839
2 1.4371140273 39.1058619509
3 1.5019283262 40.8695487387
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.365149492431300
@@ 1 2 -195.211089760129028
@@ 1 3 -195.146275461295886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7895 %
Double Excitation Contribution : 1.2105 %
||T1||/||T2|| : 9.0340
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 | 32 | | -0.700931 |
| 7 7 | 1 1 | 34 | | 0.700931 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.024436 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.024436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9290 %
Double Excitation Contribution : 4.0710 %
||T1||/||T2|| : 4.8543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.246928 |
| 5 5 | 1 2 | 26 | | -0.421553 |
| 6 6 | 1 1 | 32 | | 0.586082 |
| 7 7 | 1 1 | 34 | | 0.586082 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.093048 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.093048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0043 %
Double Excitation Contribution : 99.9957 %
||T1||/||T2|| : 0.0066
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 | 32 | | -0.004283 |
| 7 7 | 1 1 | 34 | | 0.004283 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.655371 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.655371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
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= 1.501928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.283058 34.913785
2 1.437347 39.112202
3 1.507973 41.034031
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= 1.507973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.283058 34.913796
2 1.437342 39.112065
3 1.507665 41.025641
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= 1.507665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.283058 34.913796
2 1.437342 39.112072
3 1.507680 41.026050
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.140524159664722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7907 %
Double Excitation Contribution : 1.2093 %
||T1||/||T2|| : 9.0385
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 | 32 | | -0.700936 |
| 7 7 | 1 1 | 34 | | 0.700936 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.024422 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.024422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1221 %
Double Excitation Contribution : 3.8779 %
||T1||/||T2|| : 4.9787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.247711 |
| 5 5 | 1 2 | 26 | | -0.421041 |
| 6 6 | 1 1 | 32 | | 0.586848 |
| 7 7 | 1 1 | 34 | | 0.586848 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.088501 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.088501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0051 %
Double Excitation Contribution : 99.9949 %
||T1||/||T2|| : 0.0071
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 | 32 | | -0.004680 |
| 7 7 | 1 1 | 34 | | 0.004680 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.654846 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.654846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
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= 1.437342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.283060 34.913831
2 1.437463 39.115359
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= 1.437463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.283060 34.913831
2 1.437463 39.115357
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 -195.210740836023973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7915 %
Double Excitation Contribution : 1.2085 %
||T1||/||T2|| : 9.0413
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 | 32 | | -0.700939 |
| 7 7 | 1 1 | 34 | | 0.700939 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.024408 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.024408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2143 %
Double Excitation Contribution : 3.7857 %
||T1||/||T2|| : 5.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.248084 |
| 5 5 | 1 2 | 26 | | -0.420817 |
| 6 6 | 1 1 | 32 | | 0.587205 |
| 7 7 | 1 1 | 34 | | 0.587205 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.086252 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.086252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038914
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.283060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.283065 34.913980
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.365138585683269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7929 %
Double Excitation Contribution : 1.2071 %
||T1||/||T2|| : 9.0468
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 | 32 | | -0.700944 |
| 7 7 | 1 1 | 34 | | 0.700944 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.024387 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.024387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021973
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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= 1.498683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1690737188 31.8121141332
2 1.2305131975 33.4839673914
3 1.5036820262 40.9172693456
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.479130068604775
@@ 1 2 -195.417690589992986
@@ 1 3 -195.144521761206903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7052 %
Double Excitation Contribution (+/-): 0.1204 % / 0.1744 %
||T1||/||T2|| : 18.3908
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 | 32 | | 0.681507 |
| 7 7 | 1 1 | 34 | | 0.681507 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6114 %
Double Excitation Contribution (+/-): 0.1012 % / 0.2874 %
||T1||/||T2|| : 16.0109
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 | 32 | | 0.700362 |
| 7 7 | 1 1 | 34 | | -0.700362 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.017588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0489 %
Double Excitation Contribution (+/-): 0.2430 % / 0.7081 %
||T1||/||T2|| : 10.2049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.480516 |
| 5 5 | 1 2 | 26 | | 0.838577 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.026587 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.026587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019505
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= 1.503682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.169075 31.812161
2 1.230514 33.483994
3 1.503692 40.917535
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.144512014633648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7052 %
Double Excitation Contribution (+/-): 0.1204 % / 0.1744 %
||T1||/||T2|| : 18.3908
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 | 32 | | 0.681508 |
| 7 7 | 1 1 | 34 | | 0.681508 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6114 %
Double Excitation Contribution (+/-): 0.1012 % / 0.2874 %
||T1||/||T2|| : 16.0109
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 | 32 | | 0.700362 |
| 7 7 | 1 1 | 34 | | -0.700362 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.017588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0489 %
Double Excitation Contribution (+/-): 0.2430 % / 0.7081 %
||T1||/||T2|| : 10.2049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.480516 |
| 5 5 | 1 2 | 26 | | 0.838578 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.026587 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.026587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019505
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= 1.230514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.169017 31.810564
2 1.230507 33.483802
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.417696675302125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7060 %
Double Excitation Contribution (+/-): 0.1200 % / 0.1740 %
||T1||/||T2|| : 18.4162
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 | 32 | | 0.681485 |
| 7 7 | 1 1 | 34 | | 0.681485 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199706
Printed all double excitations greater than 0.010844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6123 %
Double Excitation Contribution (+/-): 0.1009 % / 0.2867 %
||T1||/||T2|| : 16.0300
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 | 32 | | 0.700366 |
| 7 7 | 1 1 | 34 | | -0.700366 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.017558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012452
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.169017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.169009 31.810348
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.479194977640901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7062 %
Double Excitation Contribution (+/-): 0.1199 % / 0.1739 %
||T1||/||T2|| : 18.4207
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 | 32 | | 0.681481 |
| 7 7 | 1 1 | 34 | | 0.681481 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.013719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199706
Printed all double excitations greater than 0.010841
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.857487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7025382411 19.1170379997
2 1.6724559844 45.5098423669
3 1.7243617379 46.9222697679
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.945665546385754
@@ 2 2 -194.975747803006044
@@ 2 3 -194.923842049510910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3227 %
Double Excitation Contribution : 2.6773 %
||T1||/||T2|| : 6.0292
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 | 17 | | 0.985033 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033798 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.061002 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037334 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.072956 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0235 %
Double Excitation Contribution : 2.9765 %
||T1||/||T2|| : 5.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973600 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.037369 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050929 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.036175 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042310 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.036229 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.059893 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035514 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.035864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5437 %
Double Excitation Contribution : 99.4563 %
||T1||/||T2|| : 0.0739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.042795 |
| 2 1 | 1 3 | 5 | | 0.057535 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.610715 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.737945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.014748
Printed all double excitations greater than 0.199456
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= 1.724362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702203 19.107915
2 1.672389 45.508011
3 1.728324 47.030078
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= 1.728324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702213 19.108199
2 1.672391 45.508076
3 1.728216 47.027142
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= 1.728216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702213 19.108192
2 1.672391 45.508074
3 1.728219 47.027222
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.919985130626486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3361 %
Double Excitation Contribution : 2.6639 %
||T1||/||T2|| : 6.0447
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 | 17 | | 0.985101 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033717 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.060773 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037192 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.072729 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.032643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0668 %
Double Excitation Contribution : 2.9332 %
||T1||/||T2|| : 5.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973836 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.037288 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050900 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.036113 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042300 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.036221 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.057581 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035504 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.035856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5187 %
Double Excitation Contribution : 99.4813 %
||T1||/||T2|| : 0.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.044491 |
| 2 1 | 1 3 | 5 | | 0.053961 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.613260 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.735941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.014404
Printed all double excitations greater than 0.199481
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= 1.672391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702083 19.104641
2 1.672363 45.507316
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.975840638221115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3409 %
Double Excitation Contribution : 2.6591 %
||T1||/||T2|| : 6.0503
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 | 17 | | 0.985127 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033688 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.060696 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037145 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.072648 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0813 %
Double Excitation Contribution : 2.9187 %
||T1||/||T2|| : 5.7673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973915 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.037260 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050886 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.036089 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042296 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.036218 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.056823 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035499 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.035853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034168
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.702083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700341 19.057261
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.700341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700339 19.057187
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 -195.947865031938420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4133 %
Double Excitation Contribution : 2.5867 %
||T1||/||T2|| : 6.1367
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 | 17 | | 0.985500 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033263 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.059470 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.036388 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.071359 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032167
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.823306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6698350129 18.2271378935
2 1.6345260316 44.4777158457
3 1.6969320890 46.1758710528
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.978368774539803
@@ 2 2 -195.013677755895884
@@ 2 3 -194.951271698417429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2210 %
Double Excitation Contribution (+/-): 0.2015 % / 0.5775 %
||T1||/||T2|| : 11.2856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.992894 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018473 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.035101 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025088 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2324 %
Double Excitation Contribution (+/-): 0.1307 % / 0.6368 %
||T1||/||T2|| : 11.3701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973029 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.019893 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018269 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017762 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.025775 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018460 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.017627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1396 %
Double Excitation Contribution (+/-): 53.3533 % / 44.5071 %
||T1||/||T2|| : 0.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.126364 |
| 2 1 | 1 3 | 5 | | 0.069453 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.496701 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.715231 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.325200 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.252657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.029255
Printed all double excitations greater than 0.197849
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= 1.696932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669510 18.218302
2 1.634457 44.475833
3 1.700548 46.274275
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= 1.700548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669522 18.218622
2 1.634460 44.475924
3 1.700449 46.271576
Converged root to diff. 0.000099 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.947754615280076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.2005 % / 0.5748 %
||T1||/||T2|| : 11.3123
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 | 17 | | 0.992915 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018405 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034994 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024982 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2395 %
Double Excitation Contribution (+/-): 0.1303 % / 0.6302 %
||T1||/||T2|| : 11.4236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973087 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.019853 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018237 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017756 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.024959 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018448 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.017622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2207 %
Double Excitation Contribution (+/-): 52.4803 % / 45.2990 %
||T1||/||T2|| : 0.1507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.130898 |
| 2 1 | 1 3 | 5 | | 0.066735 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.502056 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.709220 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.321604 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.261281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.029804
Printed all double excitations greater than 0.197767
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= 1.634460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669361 18.214251
2 1.634426 44.475007
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.013777305043021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2263 %
Double Excitation Contribution (+/-): 0.2001 % / 0.5737 %
||T1||/||T2|| : 11.3244
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 | 17 | | 0.992925 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018376 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034947 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024938 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2405 %
Double Excitation Contribution (+/-): 0.1301 % / 0.6294 %
||T1||/||T2|| : 11.4309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973097 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.019837 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018222 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017751 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.024924 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018438 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.017617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017430
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667592 18.166111
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667589 18.166017
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 -195.980614938613570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2470 %
Double Excitation Contribution (+/-): 0.1946 % / 0.5583 %
||T1||/||T2|| : 11.4808
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 | 17 | | 0.993040 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.017992 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034306 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024348 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017355
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.857487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7025382411 19.1170379997
2 1.6724559844 45.5098423669
3 1.7243617379 46.9222697679
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.945665546385783
@@ 3 2 -194.975747803006044
@@ 3 3 -194.923842049510910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3227 %
Double Excitation Contribution : 2.6773 %
||T1||/||T2|| : 6.0292
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 | 18 | | 0.985033 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058379 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037334 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.072956 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033798 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.061002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0235 %
Double Excitation Contribution : 2.9765 %
||T1||/||T2|| : 5.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973600 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.036175 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050929 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.037369 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042310 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.035864 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035514 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.059893 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.036229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5437 %
Double Excitation Contribution : 99.4563 %
||T1||/||T2|| : 0.0739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.042795 |
| 3 1 | 1 3 | 5 | | 0.057535 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.610715 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.737945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.014748
Printed all double excitations greater than 0.199456
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= 1.724362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702203 19.107915
2 1.672389 45.508011
3 1.728324 47.030078
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= 1.728324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702213 19.108199
2 1.672391 45.508076
3 1.728216 47.027142
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= 1.728216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702213 19.108192
2 1.672391 45.508074
3 1.728219 47.027222
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.919985130626486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3361 %
Double Excitation Contribution : 2.6639 %
||T1||/||T2|| : 6.0447
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 | 18 | | 0.985101 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058149 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037192 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.072729 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033717 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.060773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.032643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0668 %
Double Excitation Contribution : 2.9332 %
||T1||/||T2|| : 5.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973836 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.036113 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050900 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.037288 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042300 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.035856 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035504 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.057581 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.036221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5187 %
Double Excitation Contribution : 99.4813 %
||T1||/||T2|| : 0.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.044491 |
| 3 1 | 1 3 | 5 | | 0.053961 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.613260 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.735941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.014404
Printed all double excitations greater than 0.199481
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= 1.672391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702083 19.104641
2 1.672363 45.507316
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.975840638221115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3409 %
Double Excitation Contribution : 2.6591 %
||T1||/||T2|| : 6.0503
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 | 18 | | 0.985127 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058069 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037145 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.072648 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033688 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.060696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0813 %
Double Excitation Contribution : 2.9187 %
||T1||/||T2|| : 5.7673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973915 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.036089 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.050886 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.037260 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.042296 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.035853 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.035499 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.056823 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.036218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034168
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.702083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700341 19.057261
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.700341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700339 19.057187
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 -195.947865031938420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4133 %
Double Excitation Contribution : 2.5867 %
||T1||/||T2|| : 6.1367
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 | 18 | | 0.985500 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056808 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.036388 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.071359 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033263 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.059470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032167
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.823306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6698350129 18.2271378935
2 1.6345260316 44.4777158457
3 1.6969320890 46.1758710528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.978368774539803
@@ 3 2 -195.013677755895856
@@ 3 3 -194.951271698417429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2210 %
Double Excitation Contribution (+/-): 0.2015 % / 0.5775 %
||T1||/||T2|| : 11.2856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.992894 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029544 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018473 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.035101 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2324 %
Double Excitation Contribution (+/-): 0.1307 % / 0.6368 %
||T1||/||T2|| : 11.3701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973029 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.018269 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.019893 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017627 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018460 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.025775 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.017762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1396 %
Double Excitation Contribution (+/-): 53.3533 % / 44.5071 %
||T1||/||T2|| : 0.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.126364 |
| 3 1 | 1 3 | 5 | | 0.069453 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.325200 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.496701 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.715231 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.252657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.029255
Printed all double excitations greater than 0.197849
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= 1.696932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669510 18.218302
2 1.634457 44.475833
3 1.700548 46.274275
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= 1.700548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669522 18.218622
2 1.634460 44.475924
3 1.700449 46.271576
Converged root to diff. 0.000099 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.947754615280076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.2005 % / 0.5748 %
||T1||/||T2|| : 11.3123
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 | 18 | | 0.992915 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029441 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018405 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034994 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2395 %
Double Excitation Contribution (+/-): 0.1303 % / 0.6302 %
||T1||/||T2|| : 11.4236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973087 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.018237 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.019853 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017622 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018448 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.024959 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.017756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2207 %
Double Excitation Contribution (+/-): 52.4803 % / 45.2990 %
||T1||/||T2|| : 0.1507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.130898 |
| 3 1 | 1 3 | 5 | | 0.066735 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.321604 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.502056 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.709220 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.261281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.029804
Printed all double excitations greater than 0.197767
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= 1.634460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669361 18.214251
2 1.634426 44.475007
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.013777305043021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2263 %
Double Excitation Contribution (+/-): 0.2001 % / 0.5737 %
||T1||/||T2|| : 11.3244
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 | 18 | | 0.992925 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029397 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018376 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034947 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2405 %
Double Excitation Contribution (+/-): 0.1301 % / 0.6294 %
||T1||/||T2|| : 11.4309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973097 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.018222 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.019837 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.017617 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.018438 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.024924 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.017751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017430
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667592 18.166111
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667589 18.166017
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 -195.980614938613570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2470 %
Double Excitation Contribution (+/-): 0.1946 % / 0.5583 %
||T1||/||T2|| : 11.4808
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 | 18 | | 0.993040 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028802 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.017992 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034306 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017355
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.707700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2700877035 34.5608444791
2 1.2830526482 34.9136385711
3 1.4968208730 40.7305678677
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.378116083992410
@@ 4 2 -195.365151139271177
@@ 4 3 -195.151382914484799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6872 %
Double Excitation Contribution : 1.3128 %
||T1||/||T2|| : 8.6701
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 | 12 | | -0.699513 |
| 7 6 | 1 1 | 10 | | 0.699513 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010131 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008107 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005371 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004610 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009659 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005031 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009659 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005425 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005425 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006752 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006752 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010131 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005031 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009659 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009659 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.010082 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011549 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011549 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008107 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005371 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004610 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005425 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005425 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006752 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006752 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011549 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.010082 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011549 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007304 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005113 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007304 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008094 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005113 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007304 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007304 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008094 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008094 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008094 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006030 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006030 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005672 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006302 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006302 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005672 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007546 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007169 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010102 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006302 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013011 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006030 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012008 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007546 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007169 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010102 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.008699 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021506 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006302 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006030 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.021506 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.008699 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007546 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012008 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.021506 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.021506 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013011 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007546 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004749 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004749 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007874 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005628 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005628 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.004639 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008246 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008246 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007874 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005512 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005628 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008246 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.004639 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005628 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008246 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005512 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008870 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008870 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008870 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008870 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011851 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012720 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005384 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010899 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.005084 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014205 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.010118 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012720 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007550 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008822 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014205 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011851 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010722 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013968 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.005084 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014205 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010722 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005384 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007550 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008822 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014205 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013968 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.010118 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010899 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004963 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006814 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005844 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005588 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008648 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005844 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.008043 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009779 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008240 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005588 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011819 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004687 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008240 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005109 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.008043 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008648 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011819 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009779 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004963 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006814 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004687 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.004583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5768 %
Double Excitation Contribution : 1.4232 %
||T1||/||T2|| : 8.3224
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 | 12 | | 0.700176 |
| 7 6 | 1 1 | 10 | | 0.700176 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.028832 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.028832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0019 %
Double Excitation Contribution : 99.9981 %
||T1||/||T2|| : 0.0043
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 | 12 | | 0.002799 |
| 7 6 | 1 1 | 10 | | 0.002799 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.940855 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.283767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199998
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= 1.496821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270086 34.560790
2 1.283057 34.913747
3 1.508232 41.041076
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= 1.508232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270087 34.560812
2 1.283057 34.913760
3 1.507651 41.025275
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= 1.507651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270086 34.560811
2 1.283057 34.913759
3 1.507681 41.026083
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.140522950410741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6894 %
Double Excitation Contribution : 1.3106 %
||T1||/||T2|| : 8.6777
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 | 12 | | -0.699520 |
| 7 6 | 1 1 | 10 | | 0.699520 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010128 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008075 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005367 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004609 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009656 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005023 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009656 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005421 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005421 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006752 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006752 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010128 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005023 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009656 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009656 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.010068 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011546 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011546 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008075 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005367 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004609 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005421 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005421 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006752 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006752 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011546 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.010068 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011546 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007299 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005097 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007299 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008092 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005097 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007299 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007299 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008092 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008092 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008092 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006028 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006028 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005684 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006299 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006299 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005684 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007544 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007165 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010090 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006299 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.012988 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006028 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012003 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007544 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007165 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010090 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.008698 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021470 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006299 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006028 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.021470 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.008698 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007544 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012003 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.021470 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.021470 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.012988 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007544 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004749 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004749 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007871 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005626 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005626 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.004636 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008242 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008242 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007871 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005510 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005626 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008242 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.004636 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005626 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008242 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005510 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008863 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008863 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008863 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008863 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011847 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012707 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005374 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010894 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.005079 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014191 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.010106 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012707 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007547 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008820 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014191 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011847 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010713 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013964 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.005079 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014191 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010713 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005374 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007547 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008820 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014191 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013964 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.010106 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010894 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004954 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006783 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005839 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005586 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008606 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005839 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.007999 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009776 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008230 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005586 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011815 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004686 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008230 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005105 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.007999 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008606 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011815 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009776 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004954 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006783 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004686 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.004579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5798 %
Double Excitation Contribution : 1.4202 %
||T1||/||T2|| : 8.3314
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 | 12 | | 0.700187 |
| 7 6 | 1 1 | 10 | | 0.700187 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.028792 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.028792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0026 %
Double Excitation Contribution : 99.9974 %
||T1||/||T2|| : 0.0051
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 | 12 | | 0.003357 |
| 7 6 | 1 1 | 10 | | 0.003357 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.939725 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.286369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199997
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= 1.283057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270086 34.560806
2 1.283063 34.913907
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.365141270960777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6916 %
Double Excitation Contribution : 1.3084 %
||T1||/||T2|| : 8.6848
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 | 12 | | -0.699527 |
| 7 6 | 1 1 | 10 | | 0.699527 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010125 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008046 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005364 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004608 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009652 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005016 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009652 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005418 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005418 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006751 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006751 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010125 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005016 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009652 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009652 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.010055 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011543 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011543 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008046 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005364 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004608 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005418 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005418 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006751 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006751 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011543 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.010055 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011543 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007294 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005081 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007294 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008091 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005081 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007294 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007294 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008091 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008091 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008091 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006026 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006026 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005694 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006296 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006296 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005694 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007541 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007162 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010079 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006296 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.012968 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006026 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012000 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007541 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007162 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010079 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.008698 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021436 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006296 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006026 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.021436 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.008698 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007541 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012000 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.021436 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.021436 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.012968 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007541 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004749 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004749 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007868 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005624 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005624 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.004633 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008238 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008238 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007868 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005509 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005624 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008238 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.004633 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005624 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008238 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005509 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008856 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008856 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008856 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008856 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011841 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012694 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005365 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010889 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.005075 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014178 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.010094 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012694 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007544 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008818 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014178 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011841 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010703 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013959 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.005075 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014178 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010703 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005365 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007544 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008818 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014178 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013959 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.010094 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010889 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004943 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006752 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005835 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005584 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008566 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005835 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.007957 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009772 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008221 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005584 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011810 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004685 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008221 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005101 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.007957 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008566 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011810 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009772 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004943 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006752 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004685 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.004575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5826 %
Double Excitation Contribution : 1.4174 %
||T1||/||T2|| : 8.3399
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 | 12 | | 0.700197 |
| 7 6 | 1 1 | 10 | | 0.700197 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.028750 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.028750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023811
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.270086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270086 34.560785
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.378118275124592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6916 %
Double Excitation Contribution : 1.3084 %
||T1||/||T2|| : 8.6848
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 | 12 | | -0.699527 |
| 7 6 | 1 1 | 10 | | 0.699527 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010125 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008046 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005364 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.004608 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009652 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005016 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009652 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005418 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005418 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006751 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006751 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010125 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005016 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009652 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009652 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.010055 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011543 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011543 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008046 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005364 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.004608 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005418 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005418 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006751 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006751 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011543 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.010055 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011543 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007294 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005081 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007294 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008091 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005081 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007294 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007294 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008091 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008091 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008091 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006026 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006026 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005694 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.006296 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.006296 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005694 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007541 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007162 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.010079 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.006296 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.012968 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006026 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.012000 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007541 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007162 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010079 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.008698 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021436 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.006296 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006026 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.021436 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.008698 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007541 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.012000 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.021436 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.021436 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.012968 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007541 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004749 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004749 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007868 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005624 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005624 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.004633 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.008238 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.008238 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007868 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005509 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005624 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.008238 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.004633 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005624 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.008238 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005509 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008856 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008856 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008856 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008856 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011841 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012694 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005365 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.010889 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.005075 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014178 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.010094 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012694 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007544 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008818 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014178 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011841 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.010703 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013959 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.005075 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014178 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.010703 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005365 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.007544 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008818 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014178 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013959 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.010094 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.010889 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.004943 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006752 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005835 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005584 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008566 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.005835 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.007957 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009772 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.008221 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005584 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011810 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.004685 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.008221 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005101 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.007957 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008566 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011810 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009772 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.004943 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006752 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.004685 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.004575
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.796509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2305296514 33.4844151254
2 1.2699923827 34.5582506690
3 1.4376830977 39.1213471430
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.417674136068882
@@ 4 2 -195.378211404759298
@@ 4 3 -195.210520689771414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6103 %
Double Excitation Contribution (+/-): 0.1016 % / 0.2881 %
||T1||/||T2|| : 15.9876
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 | 12 | | 0.700363 |
| 7 6 | 1 1 | 10 | | 0.700363 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004942 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003236 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002958 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002778 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004605 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002954 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004833 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002522 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005062 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002987 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004599 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002546 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002717 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003162 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003418 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004942 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002522 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005062 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002987 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004599 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002954 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004833 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004570 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003640 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003563 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003672 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002552 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005734 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003236 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002958 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002778 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004605 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002717 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002546 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003418 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003162 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002552 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005734 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004570 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003640 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003563 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003672 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.002499 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002647 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003625 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.002499 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003625 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.004031 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003075 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.004031 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005017 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005714 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005714 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005017 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003727 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002896 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005246 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003151 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006788 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003008 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003754 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005815 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006038 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003770 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003727 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002896 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005246 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008274 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003841 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011733 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003151 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003008 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005900 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008274 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003841 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005815 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006038 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005900 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011733 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006788 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003754 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003770 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003864 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002784 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002609 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004123 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003864 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002822 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002784 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004123 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002609 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002822 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004376 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003500 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004376 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005722 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006352 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002776 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005808 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005422 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002532 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004761 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004503 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006352 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003677 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004354 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007022 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005722 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006378 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007303 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002532 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.007022 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006378 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002776 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003677 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004354 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004761 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007303 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004503 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005808 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005422 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002666 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004899 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002652 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002796 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002561 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003886 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002778 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002796 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005602 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004189 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003592 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002561 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004038 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005606 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003592 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002632 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005602 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003886 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005606 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004189 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002666 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004899 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002652 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002632 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002778 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.002497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5416 %
Double Excitation Contribution (+/-): 0.1120 % / 0.3465 %
||T1||/||T2|| : 14.7354
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 | 12 | | 0.702604 |
| 7 6 | 1 1 | 10 | | -0.702604 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015489 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.013542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0085 %
Double Excitation Contribution (+/-): 0.1331 % / 99.8584 %
||T1||/||T2|| : 0.0092
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 | 12 | | 0.006157 |
| 7 6 | 1 1 | 10 | | -0.006157 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.942075 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.280655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.001841
Printed all double excitations greater than 0.199992
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= 1.437683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230509 33.483864
2 1.269979 34.557881
3 1.458377 39.684451
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= 1.458377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230513 33.483970
2 1.269983 34.557989
3 1.457304 39.655255
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= 1.457304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230513 33.483965
2 1.269983 34.557983
3 1.457360 39.656777
Converged root to diff. -0.000056 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.190844009192375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6117 %
Double Excitation Contribution (+/-): 0.1011 % / 0.2872 %
||T1||/||T2|| : 16.0161
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 | 12 | | 0.700364 |
| 7 6 | 1 1 | 10 | | 0.700364 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004940 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003193 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002928 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002775 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004594 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002953 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004830 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002515 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005050 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002986 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004596 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002543 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002714 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003160 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003417 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004940 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002515 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005050 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002986 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004596 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002953 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004830 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004548 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003633 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003560 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003671 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002551 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005732 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003193 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002928 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002775 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004594 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002714 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002543 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003417 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003160 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002551 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005732 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004548 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003633 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003560 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003671 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002647 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003620 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003620 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.004029 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003073 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.004029 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005013 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005689 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005689 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005013 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003722 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002889 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005237 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003148 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006768 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003006 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003748 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005809 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006036 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003768 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003722 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002889 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005237 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008236 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003840 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011699 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003148 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003006 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005880 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008236 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003840 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005809 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006036 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005880 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011699 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006768 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003748 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003768 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003862 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002783 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002607 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004120 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003862 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002821 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002783 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004120 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002607 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002821 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004369 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003496 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004369 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005718 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006341 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002768 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005802 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005418 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002529 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004750 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004492 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006341 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003675 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004353 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007011 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005718 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006364 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007299 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002529 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.007011 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006364 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002768 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003675 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004353 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004750 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007299 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004492 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005802 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005418 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002656 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004874 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002628 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002793 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002560 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003853 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002774 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002793 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005566 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004188 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003585 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002560 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004037 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005603 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003585 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002629 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005566 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003853 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005603 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004188 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002656 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004874 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002628 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002629 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002774 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.002493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5436 %
Double Excitation Contribution (+/-): 0.1114 % / 0.3450 %
||T1||/||T2|| : 14.7681
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 | 12 | | 0.702610 |
| 7 6 | 1 1 | 10 | | -0.702610 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015449 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0165 %
Double Excitation Contribution (+/-): 0.1373 % / 99.8462 %
||T1||/||T2|| : 0.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.008763 |
| 7 6 | 1 1 | 10 | | -0.008763 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.940043 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.285183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.002570
Printed all double excitations greater than 0.199983
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= 1.269983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230508 33.483821
2 1.269981 34.557929
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.378223243311481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6122 %
Double Excitation Contribution (+/-): 0.1009 % / 0.2868 %
||T1||/||T2|| : 16.0278
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 | 12 | | 0.700366 |
| 7 6 | 1 1 | 10 | | 0.700366 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004938 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003182 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002919 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002775 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004589 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002951 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004828 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002514 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005045 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002984 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004594 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002541 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002712 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003159 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003416 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004938 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002514 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005045 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002984 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004594 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002951 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004828 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004542 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003631 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003559 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003670 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002551 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005730 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003182 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002919 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002775 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004589 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002712 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002541 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003416 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003159 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002551 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005730 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004542 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003631 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003559 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003670 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002646 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003618 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003618 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.004028 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003072 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.004028 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005008 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005682 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005682 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005008 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003721 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002886 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005233 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003147 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006762 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003005 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003745 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005808 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006032 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003768 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003721 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002886 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005233 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008224 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003839 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011688 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003147 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003005 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005873 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008224 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003839 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005808 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006032 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005873 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011688 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006762 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003745 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003768 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003860 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002782 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002606 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004118 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003860 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002820 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002782 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004118 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002606 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002820 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004367 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003495 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004367 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005714 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006336 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002765 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005798 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005415 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002526 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004744 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004489 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006336 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003672 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004351 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007005 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005714 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006360 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007295 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002526 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.007005 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006360 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002765 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003672 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004351 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004744 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007295 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004489 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005798 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005415 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002653 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004866 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002619 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002790 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002558 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003843 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002771 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002790 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005554 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004185 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003582 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002558 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004035 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005599 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003582 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002627 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005554 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003843 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005599 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004185 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002653 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004866 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002619 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002627 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002771 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.002491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5444 %
Double Excitation Contribution (+/-): 0.1112 % / 0.3444 %
||T1||/||T2|| : 14.7807
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 | 12 | | 0.702613 |
| 7 6 | 1 1 | 10 | | -0.702613 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015435 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013500
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.230508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230501 33.483636
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.417702771006759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6122 %
Double Excitation Contribution (+/-): 0.1009 % / 0.2868 %
||T1||/||T2|| : 16.0278
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 | 12 | | 0.700366 |
| 7 6 | 1 1 | 10 | | 0.700366 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004938 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003182 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002919 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002775 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004589 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002951 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004828 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002514 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005045 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002984 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004594 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002541 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002712 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.003159 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003416 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004938 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002514 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005045 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002984 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004594 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002951 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004828 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004542 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003631 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003559 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003670 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002551 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005730 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.003182 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.002919 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002775 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004589 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002712 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002541 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003416 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.003159 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002551 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005730 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004542 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003631 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.003559 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003670 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002646 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003618 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003618 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.004028 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.003072 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.004028 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005008 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005682 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005682 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005008 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003721 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002886 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005233 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003147 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006762 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003005 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003745 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005808 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006032 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003768 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003721 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002886 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005233 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008224 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003839 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011688 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003147 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003005 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005873 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008224 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003839 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005808 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006032 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005873 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011688 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006762 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003745 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003768 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003860 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002782 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002606 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004118 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003860 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002820 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002782 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004118 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002606 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002820 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004367 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003495 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004367 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005714 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006336 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002765 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.005798 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.005415 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.002526 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004744 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004489 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006336 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003672 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004351 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.007005 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005714 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006360 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007295 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.002526 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.007005 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006360 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002765 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.003672 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004351 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004744 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007295 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.004489 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.005798 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.005415 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002653 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004866 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002619 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.002790 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002558 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003843 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002771 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.002790 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005554 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004185 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003582 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002558 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004035 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005599 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003582 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002627 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005554 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003843 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005599 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004185 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002653 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004866 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002619 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002627 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002771 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.002491
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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= 1.488652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8566678817 23.3111188702
2 0.9294929175 25.2927888974
3 1.4956307728 40.6981835936
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.791535905713033
@@ 5 2 -195.718710869990389
@@ 5 3 -195.152573014696316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4512 %
Double Excitation Contribution : 1.5488 %
||T1||/||T2|| : 7.9728
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 | 33 | | 0.701117 |
| 3 7 | 1 1 | 35 | | -0.701117 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031387 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033786 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031387 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution : 1.6487 %
||T1||/||T2|| : 7.7235
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 | 33 | | 0.698264 |
| 3 7 | 1 1 | 35 | | 0.698264 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031245 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.032331 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.031245 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.032331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6166 %
Double Excitation Contribution : 3.3834 %
||T1||/||T2|| : 5.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.960311 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.055324 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.038173 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.058539 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.058539 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.045637 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.045455 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.040198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036788
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= 1.495631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856671 23.311197
2 0.929495 25.292842
3 1.495647 40.698624
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.152556826370017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4512 %
Double Excitation Contribution : 1.5488 %
||T1||/||T2|| : 7.9728
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 | 33 | | 0.701117 |
| 3 7 | 1 1 | 35 | | -0.701117 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031387 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033786 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031387 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution : 1.6487 %
||T1||/||T2|| : 7.7235
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 | 33 | | 0.698264 |
| 3 7 | 1 1 | 35 | | 0.698264 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031245 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.032331 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.031245 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.032331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6166 %
Double Excitation Contribution : 3.3834 %
||T1||/||T2|| : 5.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.960311 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.055324 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.038173 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.058539 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.058539 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.045637 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.045455 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.040198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196587
Printed all double excitations greater than 0.036788
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.929495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856505 23.306674
2 0.929399 25.290231
Converged root to diff. 0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -195.718804884558551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4604 %
Double Excitation Contribution : 1.5396 %
||T1||/||T2|| : 7.9969
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 | 33 | | 0.701151 |
| 3 7 | 1 1 | 35 | | -0.701151 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031308 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033678 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031308 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3607 %
Double Excitation Contribution : 1.6393 %
||T1||/||T2|| : 7.7462
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 | 33 | | 0.698290 |
| 3 7 | 1 1 | 35 | | 0.698290 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031155 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.032225 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.031155 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.032225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025607
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856488 23.306212
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 -195.791716235224357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4613 %
Double Excitation Contribution : 1.5387 %
||T1||/||T2|| : 7.9995
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 | 33 | | 0.701154 |
| 3 7 | 1 1 | 35 | | -0.701154 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031300 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.033668 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031300 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.033668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024808
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 1.423647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7824757231 21.2922475352
2 0.8261425280 22.4804817420
3 1.4300107569 38.9125721297
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.865728064385479
@@ 5 2 -195.822061259433610
@@ 5 3 -195.218193030572650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6107 %
Double Excitation Contribution (+/-): 0.1042 % / 0.2852 %
||T1||/||T2|| : 15.9957
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 | 33 | | 0.701558 |
| 3 7 | 1 1 | 35 | | 0.701558 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015856 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5613 %
Double Excitation Contribution (+/-): 0.1025 % / 0.3362 %
||T1||/||T2|| : 15.0643
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 | 33 | | -0.704438 |
| 3 7 | 1 1 | 35 | | 0.704438 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016228 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199561
Printed all double excitations greater than 0.013247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0792 %
Double Excitation Contribution (+/-): 0.2782 % / 0.6426 %
||T1||/||T2|| : 10.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.276565 |
| 5 1 | 1 3 | 13 | | 0.944634 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024591 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.028790 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024591 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.028790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019192
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= 1.430011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782480 21.292364
2 0.826146 22.480582
3 1.430027 38.913001
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.218177274736320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6107 %
Double Excitation Contribution (+/-): 0.1042 % / 0.2852 %
||T1||/||T2|| : 15.9957
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 | 33 | | 0.701558 |
| 3 7 | 1 1 | 35 | | 0.701558 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015856 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5613 %
Double Excitation Contribution (+/-): 0.1025 % / 0.3362 %
||T1||/||T2|| : 15.0643
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 | 33 | | -0.704438 |
| 3 7 | 1 1 | 35 | | 0.704438 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016228 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199561
Printed all double excitations greater than 0.013247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0792 %
Double Excitation Contribution (+/-): 0.2782 % / 0.6426 %
||T1||/||T2|| : 10.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.276565 |
| 5 1 | 1 3 | 13 | | 0.944634 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024591 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.028790 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024591 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.028790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019192
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= 0.826146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782223 21.285376
2 0.825948 22.475189
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= 0.825948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782223 21.285373
2 0.825948 22.475186
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 -195.822255865606706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6132 %
Double Excitation Contribution (+/-): 0.1035 % / 0.2833 %
||T1||/||T2|| : 16.0469
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 | 33 | | 0.701567 |
| 3 7 | 1 1 | 35 | | 0.701567 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015774 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199613
Printed all double excitations greater than 0.012439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5640 %
Double Excitation Contribution (+/-): 0.1018 % / 0.3342 %
||T1||/||T2|| : 15.1108
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 | 33 | | -0.704449 |
| 3 7 | 1 1 | 35 | | 0.704449 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016140 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013207
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782201 21.284772
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.866002774360624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6132 %
Double Excitation Contribution (+/-): 0.1035 % / 0.2833 %
||T1||/||T2|| : 16.0469
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 | 33 | | 0.701567 |
| 3 7 | 1 1 | 35 | | 0.701567 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015774 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199613
Printed all double excitations greater than 0.012439
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.685720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8654820866 23.5509655854
2 1.2174178077 33.1276237082
3 1.5433545836 41.9968145479
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.782721700845002
@@ 6 2 -195.430785979791807
@@ 6 3 -195.104849203799091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5971 %
Double Excitation Contribution : 2.4029 %
||T1||/||T2|| : 6.3731
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 | 18 | | 0.983816 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.035557 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036870 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067682 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048831 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.031488 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.034629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.031002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0340 %
Double Excitation Contribution : 1.9660 %
||T1||/||T2|| : 7.0615
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 | 19 | | 0.984242 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.042157 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.028533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5456 %
Double Excitation Contribution : 98.4544 %
||T1||/||T2|| : 0.1253
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 | 18 | | -0.030683 |
| 2 5 | 1 2 | 16 | | 0.065913 |
| 5 2 | 1 1 | 7 | | 0.099536 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.702249 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.655366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.024865
Printed all double excitations greater than 0.198448
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= 1.543355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865327 23.546735
2 1.217378 33.126531
3 1.548325 42.132068
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= 1.548325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865332 23.546893
2 1.217380 33.126587
3 1.548163 42.127652
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= 1.548163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865332 23.546888
2 1.217380 33.126585
3 1.548168 42.127796
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.100035729008624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6070 %
Double Excitation Contribution : 2.3930 %
||T1||/||T2|| : 6.3865
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 | 18 | | 0.983867 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.035473 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036602 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067562 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048712 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.031437 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.034541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0387 %
Double Excitation Contribution : 1.9613 %
||T1||/||T2|| : 7.0702
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 | 19 | | 0.984268 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.042089 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.028482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6323 %
Double Excitation Contribution : 98.3677 %
||T1||/||T2|| : 0.1288
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 | 18 | | -0.030762 |
| 2 5 | 1 2 | 16 | | 0.067833 |
| 5 2 | 1 1 | 7 | | 0.102542 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.703958 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.652412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.025553
Printed all double excitations greater than 0.198361
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= 1.217380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865016 23.538274
2 1.217298 33.124352
Converged root to diff. 0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.430906208084167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6273 %
Double Excitation Contribution : 2.3727 %
||T1||/||T2|| : 6.4145
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 | 18 | | 0.983971 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.035292 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036057 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067297 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048459 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.031342 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.034362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0485 %
Double Excitation Contribution : 1.9515 %
||T1||/||T2|| : 7.0882
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 | 19 | | 0.984319 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.041942 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.028370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027939
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.865016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864734 23.530601
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864733 23.530595
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 -195.783470312406649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6458 %
Double Excitation Contribution : 2.3542 %
||T1||/||T2|| : 6.4402
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 | 18 | | 0.984067 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.035127 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.035571 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067059 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048230 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.031248 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.034195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030687
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.665699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8561439865 23.2968629552
2 1.1656520750 31.7190064670
3 1.5185250720 41.3211691661
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.792059800966484
@@ 6 2 -195.482551712480927
@@ 6 3 -195.129678715467037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3806 %
Double Excitation Contribution (+/-): 0.1300 % / 0.4894 %
||T1||/||T2|| : 12.6664
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 | 18 | | 0.993838 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028436 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017922 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.025098 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016358 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.019262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3870 %
Double Excitation Contribution (+/-): 0.1666 % / 0.4464 %
||T1||/||T2|| : 12.7326
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 | 19 | | 0.984425 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.020505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8672 %
Double Excitation Contribution (+/-): 11.8786 % / 86.2542 %
||T1||/||T2|| : 0.1379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | -0.092874 |
| 5 2 | 1 1 | 7 | | 0.095218 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.513867 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.340232 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.738707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.027329
Printed all double excitations greater than 0.198124
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= 1.518525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855969 23.292101
2 1.165609 31.717824
3 1.523596 41.459149
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= 1.523596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855977 23.292315
2 1.165612 31.717909
3 1.523430 41.454634
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= 1.523430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855977 23.292308
2 1.165612 31.717906
3 1.523435 41.454782
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.124768535582717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.1295 % / 0.4874 %
||T1||/||T2|| : 12.6920
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 | 18 | | 0.993851 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028372 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017869 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.025039 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016332 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.019206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3892 %
Double Excitation Contribution (+/-): 0.1659 % / 0.4449 %
||T1||/||T2|| : 12.7560
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 | 19 | | 0.984432 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.020472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9829 %
Double Excitation Contribution (+/-): 11.9411 % / 86.0760 %
||T1||/||T2|| : 0.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | -0.095851 |
| 5 2 | 1 1 | 7 | | 0.098318 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.516806 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.341062 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.736211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.028163
Printed all double excitations greater than 0.198007
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= 1.165612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855604 23.282168
2 1.165518 31.715367
Converged root to diff. 0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.482685470374889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3883 %
Double Excitation Contribution (+/-): 0.1285 % / 0.4832 %
||T1||/||T2|| : 12.7467
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 | 18 | | 0.993877 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028233 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017741 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.024907 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016276 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.019080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3940 %
Double Excitation Contribution (+/-): 0.1644 % / 0.4416 %
||T1||/||T2|| : 12.8064
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 | 19 | | 0.984453 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.020392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015570
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855335 23.274859
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855335 23.274851
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 -195.792868732008003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3923 %
Double Excitation Contribution (+/-): 0.1277 % / 0.4800 %
||T1||/||T2|| : 12.7888
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 | 18 | | 0.993899 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028128 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017651 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.024812 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016235 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.018989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015591
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.685720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8654820866 23.5509655854
2 1.2174178077 33.1276237082
3 1.5433545836 41.9968145479
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.782721700845002
@@ 7 2 -195.430785979791835
@@ 7 3 -195.104849203799091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5971 %
Double Excitation Contribution : 2.4029 %
||T1||/||T2|| : 6.3731
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 | 19 | | 0.983816 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036870 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.035557 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.031488 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.034629 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048831 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.031002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0340 %
Double Excitation Contribution : 1.9660 %
||T1||/||T2|| : 7.0615
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 | 20 | | 0.984242 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.028533 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.042157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5456 %
Double Excitation Contribution : 98.4544 %
||T1||/||T2|| : 0.1253
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 | 19 | | -0.030683 |
| 3 5 | 1 2 | 16 | | 0.065913 |
| 5 3 | 1 1 | 8 | | 0.099536 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.702249 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.655366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.024865
Printed all double excitations greater than 0.198448
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= 1.543355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865327 23.546735
2 1.217378 33.126531
3 1.548325 42.132068
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= 1.548325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865332 23.546893
2 1.217380 33.126587
3 1.548163 42.127652
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= 1.548163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865332 23.546888
2 1.217380 33.126585
3 1.548168 42.127796
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.100035729008624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6070 %
Double Excitation Contribution : 2.3930 %
||T1||/||T2|| : 6.3865
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 | 19 | | 0.983867 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036602 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.035473 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.031437 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.034541 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048712 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0387 %
Double Excitation Contribution : 1.9613 %
||T1||/||T2|| : 7.0702
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 | 20 | | 0.984268 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.028482 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.042089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6323 %
Double Excitation Contribution : 98.3677 %
||T1||/||T2|| : 0.1288
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 | 19 | | -0.030762 |
| 3 5 | 1 2 | 16 | | 0.067833 |
| 5 3 | 1 1 | 8 | | 0.102542 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.703958 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.652412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.025553
Printed all double excitations greater than 0.198361
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= 1.217380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865016 23.538274
2 1.217298 33.124352
Converged root to diff. 0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.430906208084167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6273 %
Double Excitation Contribution : 2.3727 %
||T1||/||T2|| : 6.4145
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 | 19 | | 0.983971 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036057 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.035292 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.031342 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.034362 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048459 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0485 %
Double Excitation Contribution : 1.9515 %
||T1||/||T2|| : 7.0882
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 | 20 | | 0.984319 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.028370 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.041942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027939
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.865016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864734 23.530601
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864733 23.530595
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 -195.783470312406649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6458 %
Double Excitation Contribution : 2.3542 %
||T1||/||T2|| : 6.4402
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 | 19 | | 0.984067 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.035571 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.035127 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.031248 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.034195 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048230 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030687
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.665699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8561439865 23.2968629552
2 1.1656520750 31.7190064670
3 1.5185250720 41.3211691661
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.792059800966484
@@ 7 2 -195.482551712480927
@@ 7 3 -195.129678715467037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3806 %
Double Excitation Contribution (+/-): 0.1300 % / 0.4894 %
||T1||/||T2|| : 12.6664
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 | 19 | | 0.993838 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017922 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016358 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.019262 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.025098 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3870 %
Double Excitation Contribution (+/-): 0.1666 % / 0.4464 %
||T1||/||T2|| : 12.7326
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 | 20 | | 0.984425 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.020505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8672 %
Double Excitation Contribution (+/-): 11.8786 % / 86.2542 %
||T1||/||T2|| : 0.1379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | -0.092874 |
| 5 3 | 1 1 | 8 | | 0.095218 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.513867 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.340232 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.738707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.027329
Printed all double excitations greater than 0.198124
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= 1.518525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855969 23.292101
2 1.165609 31.717824
3 1.523596 41.459149
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= 1.523596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855977 23.292315
2 1.165612 31.717909
3 1.523430 41.454634
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= 1.523430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855977 23.292308
2 1.165612 31.717906
3 1.523435 41.454782
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.124768535582717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.1295 % / 0.4874 %
||T1||/||T2|| : 12.6920
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 | 19 | | 0.993851 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017869 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016332 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.019206 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.025039 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3892 %
Double Excitation Contribution (+/-): 0.1659 % / 0.4449 %
||T1||/||T2|| : 12.7560
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 | 20 | | 0.984432 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.020472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9829 %
Double Excitation Contribution (+/-): 11.9411 % / 86.0760 %
||T1||/||T2|| : 0.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | -0.095851 |
| 5 3 | 1 1 | 8 | | 0.098318 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.516806 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.341062 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.736211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.028163
Printed all double excitations greater than 0.198007
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= 1.165612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855604 23.282168
2 1.165518 31.715367
Converged root to diff. 0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.482685470374889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3883 %
Double Excitation Contribution (+/-): 0.1285 % / 0.4832 %
||T1||/||T2|| : 12.7467
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 | 19 | | 0.993877 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017741 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016276 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.019080 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.024907 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3940 %
Double Excitation Contribution (+/-): 0.1644 % / 0.4416 %
||T1||/||T2|| : 12.8064
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 | 20 | | 0.984453 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.020392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015570
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855335 23.274859
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855335 23.274851
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 -195.792868732008031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3923 %
Double Excitation Contribution (+/-): 0.1277 % / 0.4800 %
||T1||/||T2|| : 12.7888
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 | 19 | | 0.993899 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017651 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016235 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.018989 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.024812 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015591
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.766915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8567725332 23.3139665813
2 0.8584671326 23.3600789757
3 1.5623259670 42.5130521483
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.791431254254178
@@ 8 2 -195.789736654888458
@@ 8 3 -195.085877820481414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4459 %
Double Excitation Contribution : 1.5541 %
||T1||/||T2|| : 7.9589
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 | 12 | | 0.701098 |
| 3 6 | 1 1 | 10 | | 0.701098 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.033117 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.033117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4898 %
Double Excitation Contribution : 1.5102 %
||T1||/||T2|| : 8.0757
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 | 12 | | -0.701130 |
| 3 6 | 1 1 | 10 | | 0.701131 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032965 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.032965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
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 | 12 | | 0.009594 |
| 3 6 | 1 1 | 10 | | -0.009594 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.703574 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.703574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002745
Printed all double excitations greater than 0.199981
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= 1.562326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856693 23.311808
2 0.858389 23.357946
3 1.572671 42.794553
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= 1.572671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856698 23.311928
2 0.858393 23.358068
3 1.572177 42.781123
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= 1.572177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856697 23.311922
2 0.858393 23.358062
3 1.572201 42.781764
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.076002824341089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4499 %
Double Excitation Contribution : 1.5501 %
||T1||/||T2|| : 7.9694
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 | 12 | | 0.701112 |
| 3 6 | 1 1 | 10 | | 0.701112 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.033052 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.033052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4933 %
Double Excitation Contribution : 1.5067 %
||T1||/||T2|| : 8.0852
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 | 12 | | -0.701143 |
| 3 6 | 1 1 | 10 | | 0.701143 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032906 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.032906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0187 %
Double Excitation Contribution : 99.9813 %
||T1||/||T2|| : 0.0137
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 | 12 | | 0.009545 |
| 3 6 | 1 1 | 10 | | -0.009545 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.703482 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.703482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.002733
Printed all double excitations greater than 0.199981
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= 0.858393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856487 23.306204
2 0.858180 23.352274
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= 0.858180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856487 23.306203
2 0.858180 23.352273
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 -195.790023530469966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4614 %
Double Excitation Contribution : 1.5386 %
||T1||/||T2|| : 7.9997
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 | 12 | | 0.701154 |
| 3 6 | 1 1 | 10 | | 0.701154 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032867 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.032867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5037 %
Double Excitation Contribution : 1.4963 %
||T1||/||T2|| : 8.1136
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 | 12 | | -0.701182 |
| 3 6 | 1 1 | 10 | | 0.701182 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032721 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.032721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024465
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856487 23.306189
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.791717072319727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4614 %
Double Excitation Contribution : 1.5386 %
||T1||/||T2|| : 7.9997
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 | 12 | | 0.701154 |
| 3 6 | 1 1 | 10 | | 0.701154 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.032867 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.032867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024808
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.753125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8262828300 22.4842995543
2 0.8607270128 23.4215734440
3 1.5702417360 42.7284511822
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.821920957407627
@@ 8 2 -195.787476774690049
@@ 8 3 -195.077962051397549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5595 %
Double Excitation Contribution (+/-): 0.1029 % / 0.3376 %
||T1||/||T2|| : 15.0343
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 | 12 | | 0.704431 |
| 3 6 | 1 1 | 10 | | 0.704431 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015410 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199559
Printed all double excitations greater than 0.013274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5173 %
Double Excitation Contribution (+/-): 0.1150 % / 0.3677 %
||T1||/||T2|| : 14.3591
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 | 12 | | -0.704779 |
| 3 6 | 1 1 | 10 | | 0.704779 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015564 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0068 %
Double Excitation Contribution (+/-): 0.0571 % / 99.9362 %
||T1||/||T2|| : 0.0082
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 | 12 | | -0.005585 |
| 3 6 | 1 1 | 10 | | -0.005585 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.702833 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.702833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.001644
Printed all double excitations greater than 0.199993
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= 1.570242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826203 22.482119
2 0.860652 23.419542
3 1.578267 42.946835
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= 1.578267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826208 22.482255
2 0.860657 23.419681
3 1.577932 42.937718
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= 1.577932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826207 22.482249
2 0.860657 23.419675
3 1.577946 42.938100
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.070257616971702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5605 %
Double Excitation Contribution (+/-): 0.1026 % / 0.3369 %
||T1||/||T2|| : 15.0501
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 | 12 | | 0.704435 |
| 3 6 | 1 1 | 10 | | 0.704435 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015390 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199560
Printed all double excitations greater than 0.013260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5185 %
Double Excitation Contribution (+/-): 0.1147 % / 0.3668 %
||T1||/||T2|| : 14.3766
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 | 12 | | -0.704784 |
| 3 6 | 1 1 | 10 | | 0.704784 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015538 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.013878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0067 %
Double Excitation Contribution (+/-): 0.0579 % / 99.9354 %
||T1||/||T2|| : 0.0082
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 | 12 | | -0.005557 |
| 3 6 | 1 1 | 10 | | -0.005557 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.702753 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.702753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.001640
Printed all double excitations greater than 0.199993
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= 0.860657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825957 22.475441
2 0.860416 23.413117
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= 0.860416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825957 22.475438
2 0.860416 23.413114
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 -195.787787671900134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5638 %
Double Excitation Contribution (+/-): 0.1019 % / 0.3343 %
||T1||/||T2|| : 15.1083
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 | 12 | | 0.704448 |
| 3 6 | 1 1 | 10 | | 0.704448 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015295 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5228 %
Double Excitation Contribution (+/-): 0.1137 % / 0.3636 %
||T1||/||T2|| : 14.4408
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 | 12 | | -0.704800 |
| 3 6 | 1 1 | 10 | | 0.704800 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015433 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013817
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825942 22.475022
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.822261903272306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5638 %
Double Excitation Contribution (+/-): 0.1019 % / 0.3343 %
||T1||/||T2|| : 15.1083
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 | 12 | | 0.704448 |
| 3 6 | 1 1 | 10 | | 0.704448 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015295 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013209
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -196.3025121386
Total MP2 energy: -196.6379734227
Total CC2 energy: -196.6389731393
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2858978 | 34.99106 | 282221.951 | 99.09 |
| ^1Ag | 2 | 1.4443018 | 39.30145 | 316987.609 | 98.42 |
| ^1Ag | 3 | 1.6273945 | 44.28366 | 357171.810 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1712688 | 31.87185 | 257063.783 | 99.74 |
| ^3Ag | 2 | 1.2329262 | 33.54963 | 270596.022 | 99.67 |
| ^3Ag | 3 | 1.5043869 | 40.93645 | 330174.752 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6930894 | 18.85992 | 152115.530 | 97.96 |
| ^1B3u | 2 | 1.6766805 | 45.62480 | 367988.827 | 98.33 |
| ^1B3u | 3 | 1.9378203 | 52.73077 | 425302.389 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6600142 | 17.95990 | 144856.373 | 99.33 |
| ^3B3u | 2 | 1.6383420 | 44.58155 | 359574.497 | 99.50 |
| ^3B3u | 3 | 1.9094104 | 51.95770 | 419067.130 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6930894 | 18.85992 | 152115.530 | 97.96 |
| ^1B2u | 2 | 1.6766805 | 45.62480 | 367988.827 | 98.33 |
| ^1B2u | 3 | 1.9378203 | 52.73077 | 425302.389 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6600142 | 17.95990 | 144856.373 | 99.33 |
| ^3B2u | 2 | 1.6383420 | 44.58155 | 359574.497 | 99.50 |
| ^3B2u | 3 | 1.9094104 | 51.95770 | 419067.130 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2726048 | 34.62934 | 279304.477 | 99.00 |
| ^1B1g | 2 | 1.2858978 | 34.99106 | 282221.948 | 98.95 |
| ^1B1g | 3 | 1.9165959 | 52.15323 | 420644.166 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2329260 | 33.54962 | 270595.982 | 99.67 |
| ^3B1g | 2 | 1.2732612 | 34.64720 | 279448.531 | 99.64 |
| ^3B1g | 3 | 1.8910764 | 51.45881 | 415043.288 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8580666 | 23.34918 | 188323.849 | 98.87 |
| ^1B1u | 2 | 0.9325578 | 25.37619 | 204672.784 | 98.77 |
| ^1B1u | 3 | 1.4864188 | 40.44751 | 326231.220 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7836461 | 21.32410 | 171990.441 | 99.67 |
| ^3B1u | 2 | 0.8269953 | 22.50369 | 181504.479 | 99.63 |
| ^3B1u | 3 | 1.4235722 | 38.73737 | 312437.983 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8659063 | 23.56251 | 190044.472 | 98.41 |
| ^1B2g | 2 | 1.2183192 | 33.15215 | 267390.155 | 98.58 |
| ^1B2g | 3 | 1.7602664 | 47.89929 | 386333.814 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8550490 | 23.26707 | 187661.566 | 99.52 |
| ^3B2g | 2 | 1.1666601 | 31.74644 | 256052.302 | 99.54 |
| ^3B2g | 3 | 1.7295387 | 47.06314 | 379589.867 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8659063 | 23.56251 | 190044.472 | 98.41 |
| ^1B3g | 2 | 1.2183192 | 33.15215 | 267390.155 | 98.58 |
| ^1B3g | 3 | 1.7602664 | 47.89929 | 386333.814 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8550490 | 23.26707 | 187661.566 | 99.52 |
| ^3B3g | 2 | 1.1666601 | 31.74644 | 256052.302 | 99.54 |
| ^3B3g | 3 | 1.7295387 | 47.06314 | 379589.867 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8580667 | 23.34918 | 188323.873 | 98.87 |
| ^1Au | 2 | 0.8599786 | 23.40121 | 188743.487 | 98.88 |
| ^1Au | 3 | 2.3425377 | 63.74369 | 514127.592 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8269954 | 22.50369 | 181504.508 | 99.63 |
| ^3Au | 2 | 0.8619204 | 23.45405 | 189169.670 | 99.61 |
| ^3Au | 3 | 2.3125142 | 62.92671 | 507538.199 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.3530753031
2 ^1Ag -195.1946713075
3 ^1Ag -195.0115786138
1 ^3Ag -195.4677043502
2 ^3Ag -195.4060469316
3 ^3Ag -195.1345862625
1 ^1B3u -195.9458837825
2 ^1B3u -194.9622926584
3 ^1B3u -194.7011528518
1 ^3B3u -195.9789589348
2 ^3B3u -195.0006311689
3 ^3B3u -194.7295627825
1 ^1B2u -195.9458837825
2 ^1B2u -194.9622926584
3 ^1B2u -194.7011528518
1 ^3B2u -195.9789589348
2 ^3B2u -195.0006311689
3 ^3B2u -194.7295627825
1 ^1B1g -195.3663682924
2 ^1B1g -195.3530753165
3 ^1B1g -194.7223772793
1 ^3B1g -195.4060471168
2 ^3B1g -195.3657119353
3 ^3B1g -194.7478967568
1 ^1B1u -195.7809065402
2 ^1B1u -195.7064153084
3 ^1B1u -195.1525543188
1 ^3B1u -195.8553270224
2 ^3B1u -195.8119778735
3 ^3B1u -195.2154009297
1 ^1B2g -195.7730668057
2 ^1B2g -195.4206539405
3 ^1B2g -194.8787067479
1 ^3B2g -195.7839241243
2 ^3B2g -195.4723130005
3 ^3B2g -194.9094344308
1 ^1B3g -195.7730668057
2 ^1B3g -195.4206539405
3 ^1B3g -194.8787067479
1 ^3B3g -195.7839241243
2 ^3B3g -195.4723130005
3 ^3B3g -194.9094344308
1 ^1Au -195.7809064317
2 ^1Au -195.7789945260
3 ^1Au -194.2964354441
1 ^3Au -195.8119777434
2 ^3Au -195.7770526965
3 ^3Au -194.3264589305
Total SCF energy: -196.3025121386
Total RSTAR energy: -196.6389731393
Total CCSD energy: -196.6448394845
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2830745 | 34.91423 | 281602.292 | 98.84 |
| ^1Ag | 2 | 1.4404763 | 39.19736 | 316148.010 | 97.81 |
| ^1Ag | 3 | 1.6166763 | 43.99200 | 354819.436 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1681320 | 31.78649 | 256375.341 | 99.72 |
| ^3Ag | 2 | 1.2303288 | 33.47895 | 270025.949 | 99.63 |
| ^3Ag | 3 | 1.4986831 | 40.78124 | 328922.913 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6949445 | 18.91040 | 152522.692 | 97.68 |
| ^1B3u | 2 | 1.6702389 | 45.44951 | 366575.057 | 97.63 |
| ^1B3u | 3 | 1.8574871 | 50.54480 | 407671.303 | 3.63 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6618790 | 18.01064 | 145265.651 | 99.33 |
| ^3B3u | 2 | 1.6322158 | 44.41485 | 358229.953 | 99.36 |
| ^3B3u | 3 | 1.8233059 | 49.61468 | 400169.389 | 23.66 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6949445 | 18.91040 | 152522.692 | 97.68 |
| ^1B2u | 2 | 1.6702389 | 45.44951 | 366575.057 | 97.63 |
| ^1B2u | 3 | 1.8574871 | 50.54480 | 407671.303 | 3.63 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6618790 | 18.01064 | 145265.651 | 99.33 |
| ^3B2u | 2 | 1.6322158 | 44.41485 | 358229.953 | 99.36 |
| ^3B2u | 3 | 1.8233059 | 49.61468 | 400169.389 | 23.66 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2700240 | 34.55911 | 278738.055 | 98.74 |
| ^1B1g | 2 | 1.2830744 | 34.91423 | 281602.273 | 98.64 |
| ^1B1g | 3 | 1.7077002 | 46.46889 | 374796.866 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2303288 | 33.47895 | 270025.946 | 99.63 |
| ^3B1g | 2 | 1.2697353 | 34.55126 | 278674.692 | 99.57 |
| ^3B1g | 3 | 1.7965086 | 48.88549 | 394288.056 | 5.53 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8554980 | 23.27928 | 187760.102 | 98.53 |
| ^1B1u | 2 | 0.9293023 | 25.28760 | 203958.284 | 98.44 |
| ^1B1u | 3 | 1.4886517 | 40.50827 | 326721.289 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7806807 | 21.24340 | 171339.609 | 99.63 |
| ^3B1u | 2 | 0.8247713 | 22.44317 | 181016.369 | 99.59 |
| ^3B1u | 3 | 1.4236470 | 38.73940 | 312454.390 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8618456 | 23.45201 | 189153.246 | 97.87 |
| ^1B2g | 2 | 1.2159439 | 33.08752 | 266868.840 | 98.19 |
| ^1B2g | 3 | 1.6857203 | 45.87078 | 369972.838 | 18.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8520738 | 23.18611 | 187008.580 | 99.45 |
| ^3B2g | 2 | 1.1641216 | 31.67736 | 255495.148 | 99.45 |
| ^3B2g | 3 | 1.6656993 | 45.32598 | 365578.736 | 24.04 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8618456 | 23.45201 | 189153.246 | 97.87 |
| ^1B3g | 2 | 1.2159439 | 33.08752 | 266868.840 | 98.19 |
| ^1B3g | 3 | 1.6857203 | 45.87078 | 369972.838 | 18.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8520738 | 23.18611 | 187008.580 | 99.45 |
| ^3B3g | 2 | 1.1641216 | 31.67736 | 255495.148 | 99.45 |
| ^3B3g | 3 | 1.6656993 | 45.32598 | 365578.736 | 24.04 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8554980 | 23.27928 | 187760.102 | 98.53 |
| ^1Au | 2 | 0.8571518 | 23.32429 | 188123.078 | 98.57 |
| ^1Au | 3 | 1.7669152 | 48.08021 | 387793.066 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8247714 | 22.44317 | 181016.391 | 99.59 |
| ^3Au | 2 | 0.8592455 | 23.38126 | 188582.585 | 99.55 |
| ^3Au | 3 | 1.7531253 | 47.70497 | 384766.526 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.3617650226
2 ^1Ag -195.2043631461
3 ^1Ag -195.0281631661
1 ^3Ag -195.4767074697
2 ^3Ag -195.4145107216
3 ^3Ag -195.1461564077
1 ^1B3u -195.9498949575
2 ^1B3u -194.9746006162
3 ^1B3u -194.7873523396
1 ^3B3u -195.9829604702
2 ^3B3u -195.0126237047
3 ^3B3u -194.8215335732
1 ^1B2u -195.9498949575
2 ^1B2u -194.9746006162
3 ^1B2u -194.7873523396
1 ^3B2u -195.9829604702
2 ^3B2u -195.0126237047
3 ^3B2u -194.8215335732
1 ^1B1g -195.3748154450
2 ^1B1g -195.3617651072
3 ^1B1g -194.9371392947
1 ^3B1g -195.4145107343
2 ^3B1g -195.3751041482
3 ^3B1g -194.8483308969
1 ^1B1u -195.7893415039
2 ^1B1u -195.7155371548
3 ^1B1u -195.1561877422
1 ^3B1u -195.8641587760
2 ^3B1u -195.8200682117
3 ^3B1u -195.2211925189
1 ^1B2g -195.7829938716
2 ^1B2g -195.4288955677
3 ^1B2g -194.9591191844
1 ^3B2g -195.7927656925
2 ^3B2g -195.4807179236
3 ^3B2g -194.9791401880
1 ^1B3g -195.7829938716
2 ^1B3g -195.4288955677
3 ^1B3g -194.9591191844
1 ^3B3g -195.7927656925
2 ^3B3g -195.4807179236
3 ^3B3g -194.9791401880
1 ^1Au -195.7893415040
2 ^1Au -195.7876876664
3 ^1Au -194.8779242514
1 ^3Au -195.8200681123
2 ^3Au -195.7855939965
3 ^3Au -194.8917141820
Total SCF energy: -196.3025121386
Total RSTAR energy: -196.6448394845
Total CC3 energy: -196.6482037874
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2830652 | 34.91398 | 281600.260 | 98.79 |
| ^1Ag | 2 | 1.4374630 | 39.11536 | 315486.648 | 96.21 |
| ^1Ag | 3 | 1.5076796 | 41.02605 | 330897.427 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1690088 | 31.81035 | 256567.775 | 99.71 |
| ^3Ag | 2 | 1.2305071 | 33.48380 | 270065.092 | 99.61 |
| ^3Ag | 3 | 1.5036918 | 40.91753 | 330022.194 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7003388 | 19.05719 | 153706.589 | 97.41 |
| ^1B3u | 2 | 1.6723631 | 45.50732 | 367041.282 | 97.08 |
| ^1B3u | 3 | 1.7282187 | 47.02722 | 379300.149 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6675888 | 18.16602 | 146518.815 | 99.25 |
| ^3B3u | 2 | 1.6344265 | 44.47501 | 358715.146 | 99.24 |
| ^3B3u | 3 | 1.7004492 | 46.27158 | 373205.452 | 2.22 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7003388 | 19.05719 | 153706.589 | 97.41 |
| ^1B2u | 2 | 1.6723631 | 45.50732 | 367041.282 | 97.08 |
| ^1B2u | 3 | 1.7282187 | 47.02722 | 379300.149 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6675888 | 18.16602 | 146518.815 | 99.25 |
| ^3B2u | 2 | 1.6344265 | 44.47501 | 358715.146 | 99.24 |
| ^3B2u | 3 | 1.7004492 | 46.27158 | 373205.452 | 2.22 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2700855 | 34.56078 | 278751.547 | 98.69 |
| ^1B1g | 2 | 1.2830625 | 34.91391 | 281599.670 | 98.58 |
| ^1B1g | 3 | 1.5076808 | 41.02608 | 330897.693 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2305010 | 33.48364 | 270063.754 | 99.61 |
| ^3B1g | 2 | 1.2699805 | 34.55793 | 278728.509 | 99.54 |
| ^3B1g | 3 | 1.4573598 | 39.65678 | 319853.497 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8564876 | 23.30621 | 187977.288 | 98.46 |
| ^1B1u | 2 | 0.9293989 | 25.29023 | 203979.480 | 98.36 |
| ^1B1u | 3 | 1.4956470 | 40.69862 | 328256.562 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7822010 | 21.28477 | 171673.277 | 99.61 |
| ^3B1u | 2 | 0.8259479 | 22.47519 | 181274.614 | 99.56 |
| ^3B1u | 3 | 1.4300265 | 38.91300 | 313854.539 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8647335 | 23.53059 | 189787.059 | 97.65 |
| ^1B2g | 2 | 1.2172976 | 33.12435 | 267165.935 | 98.05 |
| ^1B2g | 3 | 1.5481681 | 42.12780 | 339783.611 | 1.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8553351 | 23.27485 | 187724.344 | 99.39 |
| ^3B2g | 2 | 1.1655183 | 31.71537 | 255801.701 | 99.39 |
| ^3B2g | 3 | 1.5234353 | 41.45478 | 334355.387 | 1.98 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8647335 | 23.53059 | 189787.059 | 97.65 |
| ^1B3g | 2 | 1.2172976 | 33.12435 | 267165.935 | 98.05 |
| ^1B3g | 3 | 1.5481681 | 42.12780 | 339783.611 | 1.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8553351 | 23.27485 | 187724.344 | 99.39 |
| ^3B3g | 2 | 1.1655183 | 31.71537 | 255801.701 | 99.39 |
| ^3B3g | 3 | 1.5234353 | 41.45478 | 334355.387 | 1.98 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8564867 | 23.30619 | 187977.104 | 98.46 |
| ^1Au | 2 | 0.8581803 | 23.35227 | 188348.794 | 98.50 |
| ^1Au | 3 | 1.5722010 | 42.78176 | 345058.224 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8259419 | 22.47502 | 181273.289 | 99.56 |
| ^3Au | 2 | 0.8604161 | 23.41311 | 188839.508 | 99.52 |
| ^3Au | 3 | 1.5779462 | 42.93810 | 346319.151 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.3651385857
2 ^1Ag -195.2107408360
3 ^1Ag -195.1405241597
1 ^3Ag -195.4791949776
2 ^3Ag -195.4176966753
3 ^3Ag -195.1445120146
1 ^1B3u -195.9478650319
2 ^1B3u -194.9758406382
3 ^1B3u -194.9199851306
1 ^3B3u -195.9806149386
2 ^3B3u -195.0137773050
3 ^3B3u -194.9477546153
1 ^1B2u -195.9478650319
2 ^1B2u -194.9758406382
3 ^1B2u -194.9199851306
1 ^3B2u -195.9806149386
2 ^3B2u -195.0137773050
3 ^3B2u -194.9477546153
1 ^1B1g -195.3781182751
2 ^1B1g -195.3651412710
3 ^1B1g -195.1405229504
1 ^3B1g -195.4177027710
2 ^3B1g -195.3782232433
3 ^3B1g -195.1908440092
1 ^1B1u -195.7917162352
2 ^1B1u -195.7188048846
3 ^1B1u -195.1525568264
1 ^3B1u -195.8660027744
2 ^3B1u -195.8222558656
3 ^3B1u -195.2181772747
1 ^1B2g -195.7834703124
2 ^1B2g -195.4309062081
3 ^1B2g -195.1000357290
1 ^3B2g -195.7928687320
2 ^3B2g -195.4826854704
3 ^3B2g -195.1247685356
1 ^1B3g -195.7834703124
2 ^1B3g -195.4309062081
3 ^1B3g -195.1000357290
1 ^3B3g -195.7928687320
2 ^3B3g -195.4826854704
3 ^3B3g -195.1247685356
1 ^1Au -195.7917170723
2 ^1Au -195.7900235305
3 ^1Au -195.0760028243
1 ^3Au -195.8222619033
2 ^3Au -195.7877876719
3 ^3Au -195.0702576170
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2146.408 380.162
Date and time (Linux) : Wed Oct 9 09:44:12 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 minutes 47 seconds
Total wall time used in DALTON: 6 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 09:44:12 2019
Host name : nazare020.cluster
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