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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 09:55:56 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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 0.50000000 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 0.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
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: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.660047 0.000000 1.000000 0.000000
IC 2.660047 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 189988.73 MHz ( 6.337342 cm-1)
@ Nuclear repulsion energy : 81.000000000000 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: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.837574 -2.327337 -0.439606
Huckel EHT eigenvalues for symmetry : 2
-1.061929
Huckel EHT eigenvalues for symmetry : 3
-1.061929
Huckel EHT eigenvalues for symmetry : 5
-26.486890 -1.188662 -0.090331
Huckel EHT eigenvalues for symmetry : 6
-0.398071
Huckel EHT eigenvalues for symmetry : 7
-0.398071
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:55:56 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -189.378961405 8.21D+00 -1.89D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.887729
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -191.515565992 2.16D+00 -2.14D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.873801
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -191.716738447 9.17D-01 -2.01D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.897891
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -191.742654195 1.00D-01 -2.59D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891095
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -191.743381543 1.73D-02 -7.27D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891094
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -191.743398304 8.68D-04 -1.68D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891027
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -191.743398339 1.59D-04 -3.52D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891029
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -191.743398340 9.79D-06 -7.96D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891028
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -191.743398340 6.22D-07 -4.32D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -191.743398339970 6.22D-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 -26.97574181 -3.27836672 -1.30705231 1.03255683 1.44448610
2.94172922 4.97179964 7.50752307
2 B3u -1.90124377 0.90839479 4.23754554
3 B2u -1.90124377 0.90839479 4.23754554
4 B1g 2.94172922
5 B1u -26.79959204 -1.20784618 0.83698597 2.87553431 3.80912997
4.77051912 9.30201195 12.38304263
6 B2g -0.04525033 1.62814372 6.70560324
7 B3g -0.04525033 1.62814372 6.70560324
8 Au 4.77051912
E(LUMO) : 0.83698597 au (symmetry 5)
- E(HOMO) : -0.04525033 au (symmetry 7)
------------------------------------------
gap : 0.88223630 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -191.743398339970
@ Nuclear repulsion: 81.000000000000
@ Electronic energy: -272.743398339970
@ Final gradient norm: 0.000000621539
Date and time (Linux) : Wed Oct 9 09:55:56 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.6981 -0.1404 0.0802 -0.0572 -0.2962 -0.0000 -0.5560
2 F :s -0.0044 0.5113 0.4295 -0.2166 -1.3296 -0.0000 -1.1082
3 F :s 0.0058 -0.1896 0.0667 -0.1606 1.7360 0.0000 1.0120
4 F :pz -0.0168 -0.5466 0.7258 0.4038 -0.3939 0.0000 -0.0832
5 F :pz 0.0082 0.2498 -0.2274 -1.6134 0.0304 -0.0000 -0.7859
6 F :dxx -0.0023 -0.0149 0.0147 0.0069 -0.0908 0.2946 -0.3396
7 F :dyy -0.0023 -0.0149 0.0147 0.0069 -0.0908 -0.2946 -0.3396
8 F :dzz 0.0041 0.0551 -0.0539 -0.0035 -0.1711 0.0000 0.5145
Orbital 8
1 F :s 0.9926
2 F :s 4.4914
3 F :s -2.0258
4 F :pz 0.3788
5 F :pz -0.0259
6 F :dxx -0.4754
7 F :dyy -0.4754
8 F :dzz -1.0536
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7541 0.6015 0.5779
2 F :px -0.2666 -0.8803 -0.3955
3 F :dxz -0.0573 -0.0574 0.6841
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7541 0.6015 0.5779
2 F :py -0.2666 -0.8803 -0.3955
3 F :dyz -0.0573 -0.0574 0.6841
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.5892
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7219 -0.0105 0.0757 -0.5582 -0.1447 -0.0000 0.2246
2 F :s 0.0400 0.5823 -0.1024 -2.0336 -0.9290 -0.0000 2.5244
3 F :s -0.0130 0.3601 -9.3623 15.0238 6.6975 0.0000 8.2465
4 F :pz -0.0236 0.4112 -0.1427 -0.9507 0.3498 -0.0000 -0.5629
5 F :pz 0.0088 -0.1495 3.4837 -3.3306 -1.9735 -0.0000 -2.1913
6 F :dxx -0.0021 0.0075 0.0279 -0.0417 -0.2635 -0.4726 -0.8183
7 F :dyy -0.0021 0.0075 0.0279 -0.0417 -0.2635 0.4726 -0.8183
8 F :dzz 0.0014 -0.0122 0.0130 -0.1014 0.2933 0.0000 -0.5417
Orbital 8
1 F :s 2.3179
2 F :s 7.2640
3 F :s -7.6799
4 F :pz -3.6558
5 F :pz 2.5604
6 F :dxx -0.1965
7 F :dyy -0.1965
8 F :dzz 0.6610
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7693 -0.9703 -1.9087
2 F :px 0.6587 2.1362 0.3254
3 F :dxz 0.0378 -0.1645 1.5293
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7693 -0.9703 -1.9087
2 F :py 0.6587 2.1362 0.3254
3 F :dyz 0.0378 -0.1645 1.5293
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.9453
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 09:55:56 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9757
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.7996
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -192.0512471233092242
Iter. 1: Coupled cluster CC2 energy : -192.0511976297527497
Iter. 2: Coupled cluster CC2 energy : -192.0520873308585976
Iter. 3: Coupled cluster CC2 energy : -192.0521740961440003
Iter. 4: Coupled cluster CC2 energy : -192.0521691196283030
Iter. 5: Coupled cluster CC2 energy : -192.0521691603247234
Iter. 6: Coupled cluster CC2 energy : -192.0521691740208325
Iter. 7: Coupled cluster CC2 energy : -192.0521691677060119
CC2 energy converged to within 0.10D-07 is -192.052169167706
Final 2-norm of the CC vector function: 4.88991149D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -191.7433983400
Total MP2 energy: -192.0512471233
Total CC2 energy: -192.0521691677
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no.619
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1720775334 31.8938520851
2 1.3731448314 37.3651715834
3 1.5982720642 43.4911952103
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -190.880091634310730
@@ 1 2 -190.679024336297687
@@ 1 3 -190.453897103533023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2709 %
Double Excitation Contribution : 0.7291 %
||T1||/||T2|| : 11.6688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.704168 |
| 7 7 | 1 1 | 23 | | 0.704168 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.019512 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.019515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5145 %
Double Excitation Contribution : 1.4855 %
||T1||/||T2|| : 8.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.415860 |
| 6 6 | 1 1 | 21 | | 0.611395 |
| 7 7 | 1 1 | 23 | | 0.611395 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.029138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.4912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7838 %
Double Excitation Contribution : 4.2162 %
||T1||/||T2|| : 4.7663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.880543 |
| 6 6 | 1 1 | 21 | | 0.271076 |
| 7 7 | 1 1 | 23 | | 0.271076 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.064950 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.064950 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.084070 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.084073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195738
Printed all double excitations greater than 0.041067
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0621183568 28.9017106842
2 1.1193079489 30.4579186458
3 1.4796041162 40.2620760849
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -190.990050810873925
@@ 1 2 -190.932861218841822
@@ 1 3 -190.572565051493626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.9017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8048 %
Double Excitation Contribution (+/-): 0.0810 % / 0.1142 %
||T1||/||T2|| : 22.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.692677 |
| 7 7 | 1 1 | 23 | | 0.692677 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.002302 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.002355 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.002302 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.002355 |
| 5 2 5 2 | 1 1 1 1 | 15 11 | (+) 116 | 0.001796 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | 0.005974 |
| 6 2 6 2 | 2 1 1 1 | 22 11 | (-) 242 | 0.002740 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002266 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | 0.001996 |
| 7 2 7 2 | 2 1 1 1 | 24 11 | (+) 287 | -0.001783 |
| 7 2 7 2 | 2 1 1 1 | 24 11 | (-) 287 | 0.002275 |
| 5 3 5 3 | 1 1 1 1 | 15 13 | (+) 118 | 0.001796 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | 0.001996 |
| 6 3 6 3 | 2 1 1 1 | 22 13 | (+) 244 | -0.001783 |
| 6 3 6 3 | 2 1 1 1 | 22 13 | (-) 244 | 0.002275 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | 0.005974 |
| 7 3 7 3 | 2 1 1 1 | 24 13 | (-) 289 | 0.002740 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002266 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004305 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.002006 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004305 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.002006 |
| 6 6 6 6 | 2 1 1 1 | 22 21 | (-) 252 | -0.002635 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.005552 |
| 7 6 7 6 | 2 1 1 1 | 24 21 | (+) 297 | 0.003135 |
| 7 6 7 6 | 2 1 1 1 | 24 21 | (-) 297 | -0.002531 |
| 7 6 7 6 | 1 2 1 1 | 23 22 | (+) 275 | 0.003135 |
| 7 6 7 6 | 1 2 1 1 | 23 22 | (-) 275 | 0.002531 |
| 7 6 7 6 | 2 2 1 1 | 24 22 | (+) 298 | 0.002206 |
| 7 7 7 7 | 2 1 1 1 | 24 23 | (-) 299 | -0.002635 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 358 | 0.002047 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003468 |
| 5 2 6 1 | 3 2 1 1 | 15 2 | (+) 407 | 0.001939 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003491 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | 0.002768 |
| 5 2 6 1 | 3 2 1 2 | 15 4 | (+) 409 | -0.002123 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003712 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (+) 362 | 0.002592 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.003536 |
| 6 1 5 2 | 1 4 1 1 | 11 8 | (+) 363 | -0.001855 |
| 5 1 6 2 | 3 3 1 1 | 15 7 | (-) 412 | 0.002182 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (+) 365 | 0.002592 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.003536 |
| 5 4 6 3 | 3 1 1 1 | 15 10 | (-) 415 | 0.002182 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.001909 |
| 5 6 6 5 | 3 1 1 1 | 15 11 | (-) 416 | -0.003330 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004495 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004495 |
| 8 5 7 6 | 1 4 1 1 | 19 16 | (+) 487 | -0.003272 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 548 | 0.002047 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003468 |
| 5 3 7 1 | 3 2 1 1 | 16 2 | (+) 612 | 0.001939 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003491 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | 0.002768 |
| 5 3 7 1 | 3 2 1 2 | 16 4 | (+) 614 | -0.002123 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (+) 550 | 0.002592 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.003536 |
| 5 4 7 2 | 3 1 1 1 | 16 5 | (-) 615 | 0.002182 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003712 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (+) 553 | -0.002592 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.003536 |
| 7 1 5 3 | 1 4 1 1 | 11 9 | (+) 554 | -0.001855 |
| 5 1 7 3 | 3 3 1 1 | 16 8 | (-) 618 | -0.002182 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004495 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.001909 |
| 5 7 7 5 | 3 1 1 1 | 16 11 | (-) 621 | -0.003330 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004495 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.003670 |
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002152 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.003670 |
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002152 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | (+) 827 | -0.001930 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | (-) 827 | 0.003097 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.002693 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.002481 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.002855 |
| 6 5 2 1 | 1 3 1 2 | 13 9 | (+) 833 | 0.002365 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | (+) 854 | -0.001930 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | (-) 854 | 0.003097 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.002693 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.002481 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.002855 |
| 7 5 3 1 | 1 3 1 2 | 15 9 | (+) 860 | 0.002365 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.001778 |
| 2 5 6 1 | 1 3 1 1 | 22 3 | (-) 980 | 0.001967 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.003297 |
| 2 5 6 1 | 2 2 1 2 | 23 8 | (-) 1007 | 0.001807 |
| 3 5 7 1 | 1 3 1 1 | 24 3 | (-) 1025 | 0.001967 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.003297 |
| 3 5 7 1 | 2 2 1 2 | 25 8 | (-) 1054 | 0.001807 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.008466 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004295 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | 0.004880 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.007762 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | 0.004113 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.006444 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004295 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | 0.004113 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.006444 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | 0.004880 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.007762 |
| 2 1 6 5 | 1 1 1 1 | 22 17 | (+) 994 | -0.001773 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | (+) 995 | -0.004003 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | (-) 995 | 0.003255 |
| 2 1 6 5 | 2 2 1 1 | 23 18 | (-) 1017 | 0.002740 |
| 3 1 7 5 | 1 1 1 1 | 24 17 | (+) 1039 | -0.001773 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | (+) 1040 | -0.004003 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | (-) 1040 | 0.003255 |
| 3 1 7 5 | 2 2 1 1 | 25 18 | (-) 1064 | 0.002740 |
| 2 2 6 6 | 2 1 1 1 | 23 22 | (-) 1021 | 0.004038 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.007520 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | (+) 1068 | 0.003605 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | (-) 1068 | 0.003641 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | (+) 1045 | 0.003605 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | (-) 1045 | -0.003641 |
| 3 2 7 6 | 2 2 1 1 | 25 23 | (+) 1069 | 0.004105 |
| 3 3 7 7 | 2 1 1 1 | 25 24 | (-) 1070 | 0.004038 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002933 |
| 1 6 6 1 | 3 1 1 2 | 16 3 | (-) 1194 | 0.003138 |
| 4 6 7 1 | 1 1 1 2 | 19 3 | (-) 1245 | 0.003138 |
| 4 1 7 6 | 1 3 1 1 | 19 16 | (+) 1258 | 0.002717 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002933 |
| 4 7 6 1 | 1 1 1 2 | 14 3 | (-) 1355 | 0.003138 |
| 1 7 7 1 | 3 1 1 2 | 17 3 | (-) 1400 | -0.003138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199805
Printed all double excitations greater than 0.001767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7546 %
Double Excitation Contribution (+/-): 0.0756 % / 0.1698 %
||T1||/||T2|| : 20.1612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.704992 |
| 7 7 | 1 1 | 23 | | -0.704992 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | -0.010238 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.011553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199754
Printed all double excitations greater than 0.009908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1780 %
Double Excitation Contribution (+/-): 0.2371 % / 0.5849 %
||T1||/||T2|| : 10.9844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.286496 |
| 5 5 | 1 1 | 15 | | -0.931800 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | 0.021523 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.031163 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | 0.021523 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.031163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018133
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4684454801 12.7470499413
2 1.6564634792 45.0746641623
3 2.0313562071 55.2760142180
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.583723687573467
@@ 2 2 -190.395705688506894
@@ 2 3 -190.020812960632043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1541 %
Double Excitation Contribution : 1.8459 %
||T1||/||T2|| : 7.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.990000 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.065400 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056625 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040415 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.029595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7443 %
Double Excitation Contribution : 2.2557 %
||T1||/||T2|| : 6.5828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.983418 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.053823 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.047223 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.052065 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.036637 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033528 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0531 %
Double Excitation Contribution : 99.9469 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | -0.022335 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.602713 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.776676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.004608
Printed all double excitations greater than 0.199947
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4359912221 11.8639246570
2 1.6199021453 44.0797796576
3 2.0313548246 55.2759765978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.616177945595808
@@ 2 2 -190.432267022430523
@@ 2 3 -190.020814343149823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4171 %
Double Excitation Contribution (+/-): 0.1871 % / 0.3958 %
||T1||/||T2|| : 13.0595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.995222 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.029345 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025010 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.027854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3369 %
Double Excitation Contribution (+/-): 0.1703 % / 0.4927 %
||T1||/||T2|| : 12.2399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.986578 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.017518 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.027753 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (+) 71 | -0.019784 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.025657 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | 0.017777 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016512 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1831 %
Double Excitation Contribution (+/-): 16.3167 % / 83.5001 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.040052 |
| 6 5 | 1 1 | 11 | | 0.010066 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.406307 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.403937 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.356309 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.735717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9991
Printed all single excitations greater than 0.008558
Printed all double excitations greater than 0.199817
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4684451285 12.7470403722
2 1.6564633070 45.0746594771
3 2.0314480933 55.2785145707
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.583724039232465
@@ 3 2 -190.395705860683194
@@ 3 3 -190.020721074356288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1541 %
Double Excitation Contribution : 1.8459 %
||T1||/||T2|| : 7.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.990000 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040412 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056624 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.065400 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.029594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7443 %
Double Excitation Contribution : 2.2557 %
||T1||/||T2|| : 6.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.983418 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.052066 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.047223 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.053824 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.036637 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033656 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197731
Printed all double excitations greater than 0.030038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0009 %
Double Excitation Contribution : 99.9991 %
||T1||/||T2|| : 0.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.002172 |
+-----------------------------------------------------------------------------+
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.999988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199999
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4359912416 11.8639251862
2 1.6199025979 44.0797919745
3 2.0313546337 55.2759714035
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.616177926147571
@@ 3 2 -190.432266569792262
@@ 3 3 -190.020814534033661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4171 %
Double Excitation Contribution (+/-): 0.1871 % / 0.3958 %
||T1||/||T2|| : 13.0595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.995222 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.027853 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.029345 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3370 %
Double Excitation Contribution (+/-): 0.1703 % / 0.4927 %
||T1||/||T2|| : 12.2401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.986578 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.019783 |
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | -0.025656 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.017518 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | -0.027752 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.017775 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | 0.016573 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | 0.016512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1839 %
Double Excitation Contribution (+/-): 13.2413 % / 86.5748 %
||T1||/||T2|| : 0.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.040118 |
| 7 5 | 1 1 | 11 | | 0.010157 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.320585 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.411019 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.363882 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.770188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.008576
Printed all double excitations greater than 0.199816
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.271
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1583491622 31.5202841008
2 1.1720776327 31.8938547865
3 1.7645968882 48.0171238999
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -190.893820005546615
@@ 4 2 -190.880091535036996
@@ 4 3 -190.287572279529371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2099 %
Double Excitation Contribution : 0.7901 %
||T1||/||T2|| : 11.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.703667 |
| 7 6 | 1 1 | 8 | | 0.703667 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.005062 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.007897 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.006576 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004488 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008368 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008368 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005250 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005250 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.004668 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.004668 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.005062 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.007897 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008368 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008368 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004808 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010303 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010303 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.006576 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004488 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005250 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005250 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.004668 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.004668 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010303 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | -0.004808 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010303 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006791 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004390 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006791 |
| 5 5 7 6 | 1 1 1 1 | 14 13 | 242 | -0.003582 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.005544 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004390 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006791 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006791 |
| 5 5 7 6 | 3 3 1 1 | 16 15 | 282 | -0.003582 |
| 5 5 7 6 | 6 3 1 1 | 19 15 | 285 | 0.003582 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.005544 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.005544 |
| 5 5 7 6 | 1 5 1 1 | 14 17 | 318 | -0.003582 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.005544 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.004650 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005110 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005110 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.004650 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005723 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.007822 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.007822 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | 0.006410 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004650 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | -0.004338 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | 0.007238 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.004862 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.005180 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005723 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005110 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005723 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004650 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005110 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005723 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.007822 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.007822 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.004862 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.005180 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.007238 |
| 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | 0.004338 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | -0.006410 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006236 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.003672 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.003672 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006939 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006939 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006236 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004171 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.003672 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006939 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.003672 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006939 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004171 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006170 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.006170 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006170 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.006170 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.005790 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.009256 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009594 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.005811 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006541 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.011817 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.010630 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.011817 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.010630 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006541 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.011817 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009594 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.005790 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.005811 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.009256 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.011817 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.004382 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008599 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.015627 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.009505 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010467 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | -0.005372 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | 0.005485 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.004208 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.007079 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | 1201 | -0.004335 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | 0.005485 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005514 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.004382 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.015627 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008324 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.003934 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.007079 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.015627 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.009505 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010467 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.015627 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008599 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008324 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.004208 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | 0.005372 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005514 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.003934 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | -0.005485 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | 1249 | 0.004335 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | -0.005485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.003556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution : 0.9101 %
||T1||/||T2|| : 10.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.703525 |
| 7 6 | 1 1 | 8 | | 0.703525 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.023053 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.023053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.010616 |
| 7 6 | 1 1 | 8 | | 0.010616 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003015
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
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 1.1193079489 30.4579186458
2 1.1585264783 31.5251091194
3 1.7645939571 48.0170441426
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -190.932861218841822
@@ 4 2 -190.893642689369784
@@ 4 3 -190.287575210557151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7546 %
Double Excitation Contribution (+/-): 0.0756 % / 0.1698 %
||T1||/||T2|| : 20.1612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.704992 |
| 7 6 | 1 1 | 8 | | 0.704992 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 49 | -0.002533 |
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.003915 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004677 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003057 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002245 |
| 5 2 7 1 | 2 2 1 1 | 15 2 | (+) 34 | 0.002042 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.002869 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (+) 72 | -0.002072 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003093 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004105 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.003941 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003084 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004115 |
| 7 1 5 2 | 1 5 1 1 | 11 9 | (+) 163 | -0.002086 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002606 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002612 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002363 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002329 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 193 | 0.002533 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.003915 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.003941 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.003084 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004115 |
| 1 6 3 5 | 3 1 1 1 | 8 11 | (+) 198 | -0.002086 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003093 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004105 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.002945 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003794 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.002801 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002230 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005075 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004677 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003057 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002245 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.002869 |
| 3 5 1 6 | 2 4 1 1 | 2 16 | (+) 287 | 0.002042 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (+) 289 | -0.002072 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002612 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002606 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002329 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002363 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002230 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005075 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.002945 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.003794 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.002801 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002167 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.003186 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003372 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002167 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003372 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.002764 |
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | -0.003187 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.002764 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.004963 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004158 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.004963 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004158 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.004883 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004732 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | -0.002921 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.002316 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.005240 |
| 2 5 3 5 | 2 3 1 1 | 6 17 | (+) 543 | 0.002246 |
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | -0.002802 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 564 | 0.002159 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.003465 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.002408 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | 0.002610 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.002811 |
| 7 5 6 5 | 2 5 1 1 | 9 19 | (+) 568 | 0.002122 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002539 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002264 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002850 |
| 6 5 7 5 | 2 4 1 1 | 11 18 | (+) 559 | -0.002002 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002316 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.002811 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002539 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | -0.002264 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002850 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.005240 |
| 7 6 6 6 | 1 1 1 1 | 8 21 | (+) 589 | 0.002246 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.004883 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004732 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.002408 |
| 4 7 1 7 | 1 2 2 1 | 2 24 | (+) 616 | 0.002122 |
| 3 7 2 7 | 2 1 1 1 | 4 23 | (+) 607 | -0.002002 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | 0.002610 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002802 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.003465 |
| 6 7 7 7 | 2 1 1 1 | 11 23 | (-) 614 | 0.002159 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | -0.002921 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003103 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003401 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003103 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002082 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003401 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002082 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003054 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002807 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003054 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002865 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.004570 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004710 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.002724 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.002872 |
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002612 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.001990 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003238 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004377 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005695 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.005861 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005695 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.001990 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003238 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.005861 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004710 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002865 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.002724 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.002872 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.004570 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004377 |
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002612 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002113 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.004113 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.007438 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.004221 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004601 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005114 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | (-) 1199 | 0.002635 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | (-) 1209 | -0.002113 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002074 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004501 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003336 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.003099 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002727 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | 0.002728 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002113 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.004115 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003915 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004501 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003336 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.007438 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004601 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005114 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004115 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.004113 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003915 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002074 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | (-) 1251 | 0.002635 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | 0.002728 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004221 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002727 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.003099 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | (-) 1261 | -0.002113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199754
Printed all double excitations greater than 0.001982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7078 %
Double Excitation Contribution (+/-): 0.0797 % / 0.2124 %
||T1||/||T2|| : 18.4728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.705473 |
| 7 6 | 1 1 | 8 | | -0.705473 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.011337 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.011337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199708
Printed all double excitations greater than 0.010811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0872 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9127 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.020749 |
| 7 6 | 1 1 | 8 | | 0.020749 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.999559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005905
Printed all double excitations greater than 0.199913
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4814243896 13.1002240325
2 0.5472463591 14.8913309348
3 1.6032171252 43.6257571665
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.570744778141972
@@ 5 2 -191.504922808612974
@@ 5 3 -190.448952042479618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0216 %
Double Excitation Contribution : 0.9784 %
||T1||/||T2|| : 10.0601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.703538 |
| 3 7 | 1 1 | 24 | | -0.703538 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.036626 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.036625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9059 %
Double Excitation Contribution : 1.0941 %
||T1||/||T2|| : 9.5078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.702171 |
| 3 7 | 1 1 | 24 | | 0.702172 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028684 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.037721 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028684 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.037720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0561 %
Double Excitation Contribution : 2.9439 %
||T1||/||T2|| : 5.7418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.455157 |
| 5 1 | 1 2 | 7 | | -0.871966 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.059651 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.064967 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.064968 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034316
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4131419950 11.2421655594
2 0.4528069491 12.3215038651
3 1.5268770123 41.5484370240
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.639027172698547
@@ 5 2 -191.599362218600248
@@ 5 3 -190.525292155371631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7402 %
Double Excitation Contribution (+/-): 0.0842 % / 0.1756 %
||T1||/||T2|| : 19.5938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704615 |
| 3 7 | 1 1 | 24 | | 0.704612 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.011382 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.011187 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.011187 |
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.011382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199740
Printed all double excitations greater than 0.010194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7113 %
Double Excitation Contribution (+/-): 0.0784 % / 0.2103 %
||T1||/||T2|| : 18.5857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.705856 |
| 3 7 | 1 1 | 24 | | 0.705860 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.013785 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.011416 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.013785 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.011416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199711
Printed all double excitations greater than 0.010745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2302 %
Double Excitation Contribution (+/-): 0.2483 % / 0.5215 %
||T1||/||T2|| : 11.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.535556 |
| 5 1 | 1 2 | 7 | | 0.825995 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024353 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.029248 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024353 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.029248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017548
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.469
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6199414885 16.8694660315
2 0.9591721875 26.1004029182
3 1.5564123063 42.3521332548
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.432227679196671
@@ 6 2 -191.092996980184694
@@ 6 3 -190.495756861444704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3949 %
Double Excitation Contribution : 1.6051 %
||T1||/||T2|| : 7.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.990194 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036742 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.031500 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.030680 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.058980 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution : 1.1363 %
||T1||/||T2|| : 9.3276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.991739 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.028925 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.022210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2264 %
Double Excitation Contribution : 2.7736 %
||T1||/||T2|| : 5.9206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | 0.982740 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | -0.046392 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.048788 |
| 6 5 1 5 | 2 2 1 1 | 2 16 | 762 | -0.044537 |
| 5 5 2 5 | 1 1 1 1 | 5 15 | 746 | -0.034258 |
| 4 5 7 5 | 1 1 1 1 | 19 15 | 760 | -0.047101 |
| 3 5 6 7 | 2 4 1 1 | 9 17 | 1325 | -0.049246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033308
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6014226761 16.3655435110
2 0.9147467049 24.8915240408
3 1.5443556860 42.0240559290
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.450746491641297
@@ 6 2 -191.137422462845592
@@ 6 3 -190.507813481691187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5220 %
Double Excitation Contribution (+/-): 0.1353 % / 0.3427 %
||T1||/||T2|| : 14.4297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.996835 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.015825 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.015336 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.024986 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.020633 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6500 %
Double Excitation Contribution (+/-): 0.1128 % / 0.2373 %
||T1||/||T2|| : 16.8725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.992797 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.013085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2647 %
Double Excitation Contribution (+/-): 0.1267 % / 0.6086 %
||T1||/||T2|| : 11.6190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | 0.987927 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.025356 |
| 6 5 1 5 | 2 2 1 1 | 2 16 | (-) 762 | 0.022259 |
| 4 5 7 5 | 1 1 1 1 | 19 15 | (-) 760 | 0.024068 |
| 3 5 6 7 | 2 4 1 1 | 9 17 | (-) 1325 | 0.023741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017150
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.470
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6199415033 16.8694664333
2 0.9591722335 26.1004041680
3 1.5564126372 42.3521422604
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.432227664430258
@@ 7 2 -191.092996934253648
@@ 7 3 -190.495756530494788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3949 %
Double Excitation Contribution : 1.6051 %
||T1||/||T2|| : 7.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.990194 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036742 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.031500 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.030679 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048762 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.058981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution : 1.1363 %
||T1||/||T2|| : 9.3277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.991739 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.022208 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.028923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2266 %
Double Excitation Contribution : 2.7734 %
||T1||/||T2|| : 5.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | 0.982740 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | -0.046393 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.048784 |
| 7 5 1 5 | 2 2 1 1 | 2 16 | 971 | -0.047098 |
| 8 5 2 5 | 1 1 1 1 | 5 15 | 955 | -0.034259 |
| 1 5 7 5 | 5 1 1 1 | 19 15 | 969 | -0.044534 |
| 7 5 2 6 | 1 2 1 1 | 3 14 | 1286 | -0.049237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033307
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6014226052 16.3655415827
2 0.9147466963 24.8915238089
3 1.5443585704 42.0241344168
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.450746562502701
@@ 7 2 -191.137422471367302
@@ 7 3 -190.507810597316933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5220 %
Double Excitation Contribution (+/-): 0.1353 % / 0.3427 %
||T1||/||T2|| : 14.4297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.996835 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.015824 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.020633 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.015337 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024325 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.024986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6500 %
Double Excitation Contribution (+/-): 0.1128 % / 0.2373 %
||T1||/||T2|| : 16.8725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.992797 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.013085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2648 %
Double Excitation Contribution (+/-): 0.1267 % / 0.6085 %
||T1||/||T2|| : 11.6200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | -0.987926 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025357 |
| 7 5 1 5 | 2 2 1 1 | 2 16 | (-) 971 | -0.024066 |
| 1 5 7 5 | 5 1 1 1 | 19 15 | (-) 969 | -0.022258 |
| 7 5 2 6 | 1 2 1 1 | 3 14 | (-) 1286 | -0.023723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017148
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4814243876 13.1002239799
2 0.4850319465 13.1983906494
3 1.9600421312 53.3354595002
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.570744780075216
@@ 8 2 -191.567137221241040
@@ 8 3 -190.092127036491547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0216 %
Double Excitation Contribution : 0.9784 %
||T1||/||T2|| : 10.0601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.703535 |
| 3 6 | 1 1 | 8 | | 0.703541 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028903 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.026992 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.026992 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.028903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0609 %
Double Excitation Contribution : 0.9391 %
||T1||/||T2|| : 10.2705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.703655 |
| 3 6 | 1 1 | 8 | | 0.703662 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028950 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.024548 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.024548 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution : 99.9996 %
||T1||/||T2|| : 0.0021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.000740 |
| 2 7 | 2 1 | 11 | | -0.001262 |
| 3 6 | 1 1 | 8 | | -0.000739 |
| 3 6 | 2 1 | 9 | | 0.001263 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.707135 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.707075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4528068758 12.3215018700
2 0.4865658784 13.2401310595
3 1.9600425735 53.3354715347
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.599362291915838
@@ 8 2 -191.565603289344892
@@ 8 3 -190.092126594231814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7113 %
Double Excitation Contribution (+/-): 0.0784 % / 0.2103 %
||T1||/||T2|| : 18.5857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.705858 |
| 3 6 | 1 1 | 8 | | 0.705858 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013074 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.012127 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.012127 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.013074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199711
Printed all double excitations greater than 0.010745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6870 %
Double Excitation Contribution (+/-): 0.0821 % / 0.2309 %
||T1||/||T2|| : 17.8464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705881 |
| 3 6 | 1 1 | 8 | | 0.705881 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013281 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013569 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.013569 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199687
Printed all double excitations greater than 0.011189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 99.9996 % / 0.0000 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.000697 |
| 2 7 | 2 1 | 11 | | -0.001190 |
| 3 6 | 1 1 | 8 | | -0.000697 |
| 3 6 | 2 1 | 9 | | 0.001190 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.999998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000390
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -192.0521691677060119
Iter. 1: Coupled cluster CCSD energy : -192.0542444036584016
Iter. 2: Coupled cluster CCSD energy : -192.0578242861599563
Iter. 3: Coupled cluster CCSD energy : -192.0576222766403589
Iter. 4: Coupled cluster CCSD energy : -192.0575978445975238
Iter. 5: Coupled cluster CCSD energy : -192.0575889515006907
Iter. 6: Coupled cluster CCSD energy : -192.0575870953740036
Iter. 7: Coupled cluster CCSD energy : -192.0575871446106930
Iter. 8: Coupled cluster CCSD energy : -192.0575871188669055
Iter. 9: Coupled cluster CCSD energy : -192.0575871222454793
CCSD energy converged to within 0.10D-07 is -192.057587122245
Final 2-norm of the CC vector function: 1.79738809D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -191.7433983400
Total RSTAR energy: -192.0521691677
Total CCSD energy: -192.0575871222
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0229623331 27.8362210774
2 1.1034026860 30.0251144279
3 1.1814484429 32.1488475040
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.034624789180299
@@ 1 2 -190.954184436212898
@@ 1 3 -190.876138679346951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2966 %
Double Excitation Contribution : 99.7034 %
||T1||/||T2|| : 0.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.013351 |
| 6 6 | 1 1 | 21 | | -0.036786 |
| 7 7 | 1 1 | 23 | | -0.036786 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.402385 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.402385 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.796819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.010893
Printed all double excitations greater than 0.199703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6470 %
Double Excitation Contribution : 73.3530 %
||T1||/||T2|| : 0.6027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.364682 |
| 7 7 | 1 1 | 23 | | -0.364682 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.594611 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.594611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.103242
Printed all double excitations greater than 0.171293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2694 %
Double Excitation Contribution : 53.7306 %
||T1||/||T2|| : 0.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.480747 |
| 7 7 | 1 1 | 23 | | 0.480753 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.441522 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.441582 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.164413 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.164405 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.168460 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.168507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.136043
Printed all double excitations greater than 0.146602
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0437593457 28.4021365782
2 1.0540651983 28.6825730946
3 1.0922792184 29.7224294774
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.013827776559737
@@ 1 2 -191.003521923896869
@@ 1 3 -190.965307903811663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8149 %
Double Excitation Contribution (+/-): 0.0033 % / 98.1818 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.095235 |
| 7 7 | 1 1 | 23 | | 0.095235 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.985269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.026944
Printed all double excitations greater than 0.198177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1088 %
Double Excitation Contribution (+/-): 4.7527 % / 0.1385 %
||T1||/||T2|| : 4.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.676400 |
| 7 7 | 1 1 | 23 | | 0.676400 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.216091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7270 %
Double Excitation Contribution (+/-): 64.1193 % / 0.1538 %
||T1||/||T2|| : 0.7456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.413776 |
| 7 7 | 1 1 | 23 | | 0.413776 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.797515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.119544
Printed all double excitations greater than 0.160341
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4688513939 12.7580954168
2 1.2201619232 33.2022948910
3 1.2646292691 34.4123129239
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.588735728344489
@@ 2 2 -190.837425199028502
@@ 2 3 -190.792957853173590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6893 %
Double Excitation Contribution : 2.3107 %
||T1||/||T2|| : 6.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.987606 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.071970 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054838 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.046027 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.049754 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.039142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.030402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution : 99.9415 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.022839 |
| 5 6 | 2 1 | 14 | | -0.005925 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.700836 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.678530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.004839
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.492213 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.492222 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.492222 |
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | -0.492219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4366030219 11.8805725775
2 1.1944916020 32.5037699170
3 1.2139636851 33.0336322525
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.620984100297420
@@ 2 2 -190.863095520268985
@@ 2 3 -190.843623437135278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3588 %
Double Excitation Contribution (+/-): 0.1677 % / 0.4735 %
||T1||/||T2|| : 12.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.994872 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.031157 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022205 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028194 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.020276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution (+/-): 24.3864 % / 75.6004 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.008268 |
| 1 2 | 2 1 | 6 | | -0.002342 |
| 2 1 | 1 2 | 3 | | 0.004222 |
| 5 6 | 2 1 | 14 | | -0.005417 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.608321 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.489372 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.597503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.002297
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0445 %
Double Excitation Contribution (+/-): 34.2822 % / 65.6733 %
||T1||/||T2|| : 0.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | -0.019681 |
| 5 6 | 2 1 | 14 | | 0.007234 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.577621 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.572725 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.555848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.004217
Printed all double excitations greater than 0.199956
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4688513959 12.7580954699
2 1.2201620018 33.2022970289
3 1.2646292777 34.4123131595
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.588735726393452
@@ 3 2 -190.837425120463251
@@ 3 3 -190.792957844515144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6893 %
Double Excitation Contribution : 2.3107 %
||T1||/||T2|| : 6.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.987606 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.046031 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054838 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.071969 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.039142 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.049754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.030402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution : 99.9415 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.022840 |
| 5 7 | 2 1 | 15 | | -0.005917 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.700842 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.678525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.004838
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.492218 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.492209 |
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.492218 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.492214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4366030540 11.8805734503
2 1.1944915893 32.5037695726
3 1.2139637047 33.0336327853
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.620984068219599
@@ 3 2 -190.863095532923154
@@ 3 3 -190.843623417556131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3588 %
Double Excitation Contribution (+/-): 0.1677 % / 0.4735 %
||T1||/||T2|| : 12.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.994872 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028194 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.031157 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022205 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.020276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution (+/-): 24.3864 % / 75.6004 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.008273 |
| 1 3 | 2 1 | 7 | | 0.002342 |
| 3 1 | 1 2 | 3 | | -0.004222 |
| 5 7 | 2 1 | 15 | | 0.005417 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.608326 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.489372 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.597498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.002298
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0445 %
Double Excitation Contribution (+/-): 34.2820 % / 65.6736 %
||T1||/||T2|| : 0.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | -0.019681 |
| 5 7 | 2 1 | 15 | | 0.007234 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.572714 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.577619 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.555860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.004217
Printed all double excitations greater than 0.199956
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1034027570 30.0251163591
2 1.1223554630 30.5408457241
3 1.1773248410 32.0366385894
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -190.954184365244629
@@ 4 2 -190.935231659235029
@@ 4 3 -190.880262281208587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5243 %
Double Excitation Contribution : 84.4757 %
||T1||/||T2|| : 0.4287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.278353 |
| 7 6 | 1 1 | 8 | | -0.278353 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.464728 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.442981 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.464728 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.442981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.078802
Printed all double excitations greater than 0.183821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5052 %
Double Excitation Contribution : 68.4948 %
||T1||/||T2|| : 0.6782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.396407 |
| 7 6 | 1 1 | 8 | | -0.396407 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.410758 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.410758 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.410758 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.410758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.112259
Printed all double excitations greater than 0.165523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5720 %
Double Excitation Contribution : 42.4280 %
||T1||/||T2|| : 1.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.536092 |
| 7 6 | 1 1 | 8 | | 0.536092 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.321435 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.321435 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.321435 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.321435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.151752
Printed all double excitations greater than 0.130273
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0437593642 28.4021370813
2 1.0890207344 29.6337616153
3 1.0978336269 29.8735726201
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.013827758070647
@@ 4 2 -190.968566387886000
@@ 4 3 -190.959753495347996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8150 %
Double Excitation Contribution (+/-): 0.0033 % / 98.1817 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.095238 |
| 7 6 | 1 1 | 8 | | -0.095238 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.476153 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.509115 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.476153 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.509115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.026944
Printed all double excitations greater than 0.198177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0015 %
Double Excitation Contribution (+/-): 0.0132 % / 89.9853 %
||T1||/||T2|| : 0.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.223594 |
| 7 6 | 1 1 | 8 | | 0.223594 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.475999 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.460766 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475999 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.460766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.063250
Printed all double excitations greater than 0.189735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3938 %
Double Excitation Contribution (+/-): 0.1444 % / 23.4618 %
||T1||/||T2|| : 1.7989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.616808 |
| 7 6 | 1 1 | 8 | | 0.616808 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.227919 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.253051 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.227919 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.253051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.174807
Printed all double excitations greater than 0.097172
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4795365029 13.0488520238
2 0.5435513996 14.7907859730
3 1.4834763197 40.3674441011
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.578050619320663
@@ 5 2 -191.514035722624214
@@ 5 3 -190.574110802567759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6557 %
Double Excitation Contribution : 1.3443 %
||T1||/||T2|| : 8.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.702229 |
| 3 7 | 1 1 | 24 | | -0.702230 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.049323 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.049323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5593 %
Double Excitation Contribution : 1.4407 %
||T1||/||T2|| : 8.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.700924 |
| 3 7 | 1 1 | 24 | | 0.700924 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.030780 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.048080 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.030780 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.048080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3942 %
Double Excitation Contribution : 99.6058 %
||T1||/||T2|| : 0.0629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | -0.056591 |
| 1 5 | 2 1 | 18 | | -0.020468 |
| 5 1 | 1 2 | 7 | | 0.017271 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.573095 |
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.398050 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | 0.572084 |
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | 0.397378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.012557
Printed all double excitations greater than 0.199605
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4106868398 11.1753573873
2 0.4512658518 12.2795684751
3 1.2586222595 34.2488538795
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.646900282462724
@@ 5 2 -191.606321270409381
@@ 5 3 -190.798964862708488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7032 %
Double Excitation Contribution (+/-): 0.0851 % / 0.2117 %
||T1||/||T2|| : 18.3298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704477 |
| 3 7 | 1 1 | 24 | | 0.704477 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.012331 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012839 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012839 |
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.012331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199703
Printed all double excitations greater than 0.010895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6633 %
Double Excitation Contribution (+/-): 0.0682 % / 0.2685 %
||T1||/||T2|| : 17.2036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.705680 |
| 3 7 | 1 1 | 24 | | 0.705680 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.016920 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.012942 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.016920 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199663
Printed all double excitations greater than 0.011606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9821 %
Double Excitation Contribution (+/-): 0.0459 % / 98.9720 %
||T1||/||T2|| : 0.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.096823 |
| 5 1 | 1 2 | 7 | | -0.020180 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.697358 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.697341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.019820
Printed all double excitations greater than 0.199015
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6155698153 16.7505067532
2 0.9554750608 25.9997989828
3 1.0814823942 29.4286329459
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.442017306909833
@@ 6 2 -191.102112061433587
@@ 6 3 -190.976104728008949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3880 %
Double Excitation Contribution : 2.6120 %
||T1||/||T2|| : 6.1062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.985227 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.073880 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.057788 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.033990 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070401 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.049817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.032323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8256 %
Double Excitation Contribution : 3.1744 %
||T1||/||T2|| : 5.5229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.981959 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.110913 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.061319 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.048378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3680 %
Double Excitation Contribution : 98.6320 %
||T1||/||T2|| : 0.1178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.049792 |
| 1 6 | 2 1 | 15 | | -0.104826 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.718993 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.645802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.023392
Printed all double excitations greater than 0.198627
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5980942045 16.2749711931
2 0.9123604036 24.8265894813
3 1.0510033656 28.5992563873
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.459492917721377
@@ 6 2 -191.145226718609592
@@ 6 3 -191.006583756644432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3229 %
Double Excitation Contribution (+/-): 0.1523 % / 0.5248 %
||T1||/||T2|| : 12.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.995813 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.025489 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.031703 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.018738 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.027031 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017723 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025933 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4561 %
Double Excitation Contribution (+/-): 0.1286 % / 0.4153 %
||T1||/||T2|| : 13.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.991903 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.028340 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.016319 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.015259 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.015073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2879 %
Double Excitation Contribution (+/-): 13.9701 % / 85.7421 %
||T1||/||T2|| : 0.0537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.047062 |
| 2 5 | 1 1 | 12 | | 0.022313 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.560094 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.370019 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | 0.715937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.010731
Printed all double excitations greater than 0.199712
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6155698154 16.7505067542
2 0.9554750608 25.9997989828
3 1.0814823941 29.4286329414
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.442017306870270
@@ 7 2 -191.102112061433701
@@ 7 3 -190.976104728174562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3880 %
Double Excitation Contribution : 2.6120 %
||T1||/||T2|| : 6.1062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.985227 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.073880 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.057788 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.033990 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.049817 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.032323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8256 %
Double Excitation Contribution : 3.1744 %
||T1||/||T2|| : 5.5229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.981959 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.110913 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.061320 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.048378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3680 %
Double Excitation Contribution : 98.6320 %
||T1||/||T2|| : 0.1178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.049792 |
| 1 7 | 2 1 | 16 | | -0.104826 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.718979 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.645815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.023392
Printed all double excitations greater than 0.198627
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5980942068 16.2749712544
2 0.9123604035 24.8265894763
3 1.0510033663 28.5992564063
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.459492915466370
@@ 7 2 -191.145226718794845
@@ 7 3 -191.006583755947162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3229 %
Double Excitation Contribution (+/-): 0.1523 % / 0.5248 %
||T1||/||T2|| : 12.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.995813 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025489 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023715 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.031703 |
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017723 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.018738 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025933 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.027031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4561 %
Double Excitation Contribution (+/-): 0.1286 % / 0.4153 %
||T1||/||T2|| : 13.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.991903 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.015259 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.028339 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.016319 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.015074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2879 %
Double Excitation Contribution (+/-): 13.9701 % / 85.7421 %
||T1||/||T2|| : 0.0537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.047062 |
| 3 5 | 1 1 | 12 | | 0.022313 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | 0.560144 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.370019 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | 0.715887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.010731
Printed all double excitations greater than 0.199712
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4795365027 13.0488520177
2 0.4829405766 13.1414815812
3 1.2539876266 34.1227391013
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.578050619543774
@@ 8 2 -191.574646545618720
@@ 8 3 -190.803599495670056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6557 %
Double Excitation Contribution : 1.3443 %
||T1||/||T2|| : 8.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.702229 |
| 3 6 | 1 1 | 8 | | 0.702230 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037191 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.031094 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.031094 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7319 %
Double Excitation Contribution : 1.2681 %
||T1||/||T2|| : 8.8238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.702482 |
| 3 6 | 1 1 | 8 | | 0.702482 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037125 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027774 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027774 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0007 %
Double Excitation Contribution : 99.9993 %
||T1||/||T2|| : 0.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.001466 |
| 2 7 | 2 1 | 11 | | -0.001068 |
| 3 6 | 1 1 | 8 | | -0.001466 |
| 3 6 | 2 1 | 9 | | 0.001068 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704153 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.199999
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4512658520 12.2795684794
2 0.4847841019 13.1916464561
3 1.2193895414 33.1812773123
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.606321270254369
@@ 8 2 -191.572803020329104
@@ 8 3 -190.838197580857667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6633 %
Double Excitation Contribution (+/-): 0.0682 % / 0.2685 %
||T1||/||T2|| : 17.2036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.705680 |
| 3 6 | 1 1 | 8 | | 0.705680 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015584 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014277 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014277 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199663
Printed all double excitations greater than 0.011606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6288 %
Double Excitation Contribution (+/-): 0.0721 % / 0.2991 %
||T1||/||T2|| : 16.3822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705666 |
| 3 6 | 1 1 | 8 | | 0.705666 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015591 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.015862 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.015862 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.012186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0022 %
Double Excitation Contribution (+/-): 99.2292 % / 0.7686 %
||T1||/||T2|| : 0.0047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.003065 |
| 2 7 | 2 1 | 11 | | -0.001177 |
| 3 6 | 1 1 | 8 | | -0.003065 |
| 3 6 | 2 1 | 9 | | 0.001177 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.991760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.000930
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -192.0575871222454793
Iter. 1: Coupled cluster CC3 energy : -192.0608225858390199
Iter. 2: Coupled cluster CC3 energy : -192.0607660688783653
Iter. 3: Coupled cluster CC3 energy : -192.0608440740808760
Iter. 4: Coupled cluster CC3 energy : -192.0608482872678167
Iter. 5: Coupled cluster CC3 energy : -192.0608470337000995
Iter. 6: Coupled cluster CC3 energy : -192.0608471783049254
Iter. 7: Coupled cluster CC3 energy : -192.0608471411645155
Iter. 8: Coupled cluster CC3 energy : -192.0608471434443345
CC3 energy converged to within 0.10D-07 is -192.060847143444
Final 2-norm of the CC vector function: 2.70179227D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -191.7433983400
Total RSTAR energy: -192.0575871222
Total CC3 energy: -192.0608471434
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1541
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.181448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9219184876 25.0866781774
2 1.0119364271 27.5361909126
3 1.0180047168 27.7013174757
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.138928655806950
@@ 1 2 -191.048910716392584
@@ 1 3 -191.042842426668727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1241 %
Double Excitation Contribution : 99.8759 %
||T1||/||T2|| : 0.0352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.009378 |
| 6 6 | 1 1 | 21 | | -0.023548 |
| 7 7 | 1 1 | 23 | | -0.023548 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.382514 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.382514 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.822959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.007045
Printed all double excitations greater than 0.199876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1083 %
Double Excitation Contribution : 96.8917 %
||T1||/||T2|| : 0.1791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.124505 |
| 7 7 | 1 1 | 23 | | -0.124506 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.447124 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.447145 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.489230 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.489231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.035261
Printed all double excitations greater than 0.196867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5710 %
Double Excitation Contribution : 94.4290 %
||T1||/||T2|| : 0.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.166688 |
| 7 7 | 1 1 | 23 | | -0.166687 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.439001 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.439027 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.481630 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.481629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.047206
Printed all double excitations greater than 0.194349
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= 1.018005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925347 25.179979
2 1.016483 27.659900
3 1.023679 27.855709
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= 1.023679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925239 25.177032
2 1.016353 27.656380
3 1.023475 27.850183
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= 1.023475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925243 25.177138
2 1.016358 27.656506
3 1.023482 27.850373
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -191.037364724612047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1284 %
Double Excitation Contribution : 99.8716 %
||T1||/||T2|| : 0.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.009449 |
| 6 6 | 1 1 | 21 | | -0.023983 |
| 7 7 | 1 1 | 23 | | -0.023983 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.383372 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.383371 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.821948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.007167
Printed all double excitations greater than 0.199872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5372 %
Double Excitation Contribution : 94.4628 %
||T1||/||T2|| : 0.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.166180 |
| 7 7 | 1 1 | 23 | | -0.166180 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.299408 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.299419 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.595650 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.595651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.047062
Printed all double excitations greater than 0.194384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3335 %
Double Excitation Contribution : 96.6665 %
||T1||/||T2|| : 0.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.128940 |
| 7 7 | 1 1 | 23 | | -0.128940 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.554119 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.554130 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.331056 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.331054 |
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | 0.224289 |
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.224294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.036515
Printed all double excitations greater than 0.196638
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= 1.016358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925379 25.180833
2 1.016524 27.661029
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= 1.016524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925375 25.180747
2 1.016520 27.660929
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -191.044326674786561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1284 %
Double Excitation Contribution : 99.8716 %
||T1||/||T2|| : 0.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.009449 |
| 6 6 | 1 1 | 21 | | -0.023982 |
| 7 7 | 1 1 | 23 | | -0.023983 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.383372 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.383371 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.821948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.007167
Printed all double excitations greater than 0.199872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6162 %
Double Excitation Contribution : 94.3838 %
||T1||/||T2|| : 0.2439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.167363 |
| 7 7 | 1 1 | 23 | | -0.167361 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.294315 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.294278 |
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.598279 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.598273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.047397
Printed all double excitations greater than 0.194303
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.925375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.927167 25.229500
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.927167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.927134 25.228611
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -191.133712708576809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1307 %
Double Excitation Contribution : 99.8693 %
||T1||/||T2|| : 0.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.009472 |
| 6 6 | 1 1 | 21 | | -0.024205 |
| 7 7 | 1 1 | 23 | | -0.024205 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.383823 |
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.383823 |
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.821410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.007229
Printed all double excitations greater than 0.199869
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.092279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9408944057 25.6030391734
2 0.9703087080 26.4034430569
3 1.0058555089 27.3707207135
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.119952737784956
@@ 1 2 -191.090538435400532
@@ 1 3 -191.054991634502358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3626 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6351 %
||T1||/||T2|| : 0.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.042505 |
| 7 7 | 1 1 | 23 | | 0.042505 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.012044
Printed all double excitations greater than 0.199637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0946 %
Double Excitation Contribution (+/-): 90.7349 % / 0.1706 %
||T1||/||T2|| : 0.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.209928 |
| 7 7 | 1 1 | 23 | | -0.209928 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.950663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.060314
Printed all double excitations greater than 0.190689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2105 %
Double Excitation Contribution (+/-): 0.1969 % / 87.5926 %
||T1||/||T2|| : 0.3729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.246518 |
| 7 7 | 1 1 | 23 | | 0.246518 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.933066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.069887
Printed all double excitations greater than 0.187392
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= 1.005856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.942700 25.652163
2 0.972385 26.459943
3 1.007772 27.422882
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= 1.007772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.942660 25.651097
2 0.972343 26.458794
3 1.007734 27.421835
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -191.053113202500668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3666 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6311 %
||T1||/||T2|| : 0.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.042740 |
| 7 7 | 1 1 | 23 | | 0.042740 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.012110
Printed all double excitations greater than 0.199633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4324 %
Double Excitation Contribution (+/-): 90.3966 % / 0.1710 %
||T1||/||T2|| : 0.3227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.213778 |
| 7 7 | 1 1 | 23 | | -0.213778 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.948875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.061425
Printed all double excitations greater than 0.190334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5115 %
Double Excitation Contribution (+/-): 0.1975 % / 87.2911 %
||T1||/||T2|| : 0.3782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.249539 |
| 7 7 | 1 1 | 23 | | 0.249539 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.931443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.070743
Printed all double excitations greater than 0.187071
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.972343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943378 25.670628
2 0.973164 26.481147
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.973164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943362 25.670179
2 0.973147 26.480663
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -191.087700641029130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3669 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6308 %
||T1||/||T2|| : 0.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.042759 |
| 7 7 | 1 1 | 23 | | 0.042759 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.012115
Printed all double excitations greater than 0.199633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5647 %
Double Excitation Contribution (+/-): 90.2641 % / 0.1712 %
||T1||/||T2|| : 0.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.215265 |
| 7 7 | 1 1 | 23 | | -0.215265 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.948174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.061854
Printed all double excitations greater than 0.190195
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943956 25.686357
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943945 25.686037
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -191.116902625811349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3675 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6302 %
||T1||/||T2|| : 0.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.042794 |
| 7 7 | 1 1 | 23 | | 0.042794 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.012125
Printed all double excitations greater than 0.199632
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.264629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4725770129 12.8594746656
2 1.0986739335 29.8964385268
3 1.1437253789 31.1223507149
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.588270130590672
@@ 2 2 -190.962173209914397
@@ 2 3 -190.917121764581765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2693 %
Double Excitation Contribution : 2.7307 %
||T1||/||T2|| : 5.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985451 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076980 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059420 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049979 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059629 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.048209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0488 %
Double Excitation Contribution : 99.9512 %
||T1||/||T2|| : 0.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.020885 |
| 5 6 | 2 1 | 14 | | -0.005652 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.654871 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.727958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.004420
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.493144 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.493144 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.493144 |
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | -0.493144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 1.143725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472426 12.855378
2 1.102075 29.988974
3 1.146958 31.210306
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= 1.146958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472431 12.855506
2 1.101992 29.986715
3 1.146874 31.208030
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -190.913973118701279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2837 %
Double Excitation Contribution : 2.7163 %
||T1||/||T2|| : 5.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985525 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076847 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059282 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049851 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059265 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.047855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0495 %
Double Excitation Contribution : 99.9505 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.021031 |
| 5 6 | 2 1 | 14 | | -0.005652 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.656610 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.726211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.004449
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.493122 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.493122 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.493122 |
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | -0.493122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 1.101992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472380 12.854100
2 1.103190 30.019332
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= 1.103190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472381 12.854146
2 1.103160 30.018515
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -190.957686998491454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2884 %
Double Excitation Contribution : 2.7116 %
||T1||/||T2|| : 5.9899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985549 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076809 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059239 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049811 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059143 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.047747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0497 %
Double Excitation Contribution : 99.9503 %
||T1||/||T2|| : 0.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.021075 |
| 5 6 | 2 1 | 14 | | -0.005646 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.657184 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.725641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.004457
Printed all double excitations greater than 0.199950
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471775 12.837649
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471774 12.837633
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -191.589072782711526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3476 %
Double Excitation Contribution : 2.6524 %
||T1||/||T2|| : 6.0582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985852 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076211 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058661 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049269 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.057690 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.046309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032572
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.213964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4408400238 11.9958672633
2 1.0774063145 29.3177171728
3 1.0890055044 29.6333471858
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.620007119624120
@@ 2 2 -190.983440828992599
@@ 2 3 -190.971841639087216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2463 %
Double Excitation Contribution (+/-): 0.1979 % / 0.5558 %
||T1||/||T2|| : 11.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.994265 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033489 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024192 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030470 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.019108 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.018607 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.024711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution (+/-): 38.2505 % / 61.7411 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.007504 |
| 2 1 | 1 2 | 3 | | 0.002844 |
| 5 6 | 1 1 | 13 | | 0.002329 |
| 5 6 | 2 1 | 14 | | -0.002848 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.561692 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.614467 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.510033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.001833
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0550 %
Double Excitation Contribution (+/-): 25.9961 % / 73.9489 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | -0.022280 |
| 5 6 | 2 1 | 14 | | 0.006813 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.504738 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.539314 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.648329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.004692
Printed all double excitations greater than 0.199945
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= 1.089006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440674 11.991342
2 1.080690 29.407065
3 1.092538 29.729461
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= 1.092538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440680 11.991525
2 1.080600 29.404625
3 1.092441 29.726835
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -190.968406012973730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1968 % / 0.5529 %
||T1||/||T2|| : 11.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.994285 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033420 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024127 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030402 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018982 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.018454 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.024544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0085 %
Double Excitation Contribution (+/-): 37.3575 % / 62.6340 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.007532 |
| 2 1 | 1 2 | 3 | | 0.002859 |
| 5 6 | 1 1 | 13 | | 0.002292 |
| 5 6 | 2 1 | 14 | | -0.002971 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.564084 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.607214 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.517385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.001846
Printed all double excitations greater than 0.199991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0544 %
Double Excitation Contribution (+/-): 26.6858 % / 73.2599 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | -0.022144 |
| 5 6 | 2 1 | 14 | | 0.006803 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.511349 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.541561 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.642229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.004664
Printed all double excitations greater than 0.199946
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= 1.080600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440658 11.990907
2 1.080902 29.412853
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= 1.080902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440658 11.990922
2 1.080895 29.412645
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -190.979952290214726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1968 % / 0.5529 %
||T1||/||T2|| : 11.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.994285 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033420 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024127 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030402 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018983 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.018453 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.024544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0085 %
Double Excitation Contribution (+/-): 37.3575 % / 62.6340 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.007532 |
| 2 1 | 1 2 | 3 | | 0.002859 |
| 5 6 | 1 1 | 13 | | 0.002290 |
| 5 6 | 2 1 | 14 | | -0.002971 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.564084 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.607214 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.517385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.001846
Printed all double excitations greater than 0.199991
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439990 11.972729
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439989 11.972704
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -191.620858358848352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2668 %
Double Excitation Contribution (+/-): 0.1922 % / 0.5410 %
||T1||/||T2|| : 11.6355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.994372 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033123 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023847 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030112 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018481 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.017837 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.023851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017126
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.264629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4725770120 12.8594746418
2 1.0986739384 29.8964386597
3 1.1437253786 31.1223507089
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.588270131465521
@@ 3 2 -190.962173205027909
@@ 3 3 -190.917121764803085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2693 %
Double Excitation Contribution : 2.7307 %
||T1||/||T2|| : 5.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985451 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049979 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059420 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076980 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.048209 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0488 %
Double Excitation Contribution : 99.9512 %
||T1||/||T2|| : 0.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.020885 |
| 5 7 | 2 1 | 15 | | -0.005652 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.654871 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.727958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.004420
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.493144 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.493145 |
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.493145 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.493144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 1.143725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472426 12.855378
2 1.102075 29.988974
3 1.146958 31.210306
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= 1.146958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472431 12.855506
2 1.101992 29.986715
3 1.146874 31.208030
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -190.913973118711283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2837 %
Double Excitation Contribution : 2.7163 %
||T1||/||T2|| : 5.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985525 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049851 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059282 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076847 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.047855 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0495 %
Double Excitation Contribution : 99.9505 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.021031 |
| 5 7 | 2 1 | 15 | | -0.005652 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.656610 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.726211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.004449
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | 0.493122 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.493122 |
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.493122 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.493122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 1.101992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472380 12.854100
2 1.103190 30.019332
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= 1.103190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472381 12.854146
2 1.103160 30.018514
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -190.957687001147434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2884 %
Double Excitation Contribution : 2.7116 %
||T1||/||T2|| : 5.9899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985549 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049811 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059239 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076809 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.047747 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0497 %
Double Excitation Contribution : 99.9503 %
||T1||/||T2|| : 0.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.021075 |
| 5 7 | 2 1 | 15 | | -0.005646 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.657184 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.725641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.004457
Printed all double excitations greater than 0.199950
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471775 12.837649
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471774 12.837633
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -191.589072782704079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3476 %
Double Excitation Contribution : 2.6524 %
||T1||/||T2|| : 6.0582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985852 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049269 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058661 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076211 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.046309 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.057690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032572
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.213964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4408400240 11.9958672670
2 1.0774063140 29.3177171614
3 1.0890055037 29.6333471672
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.620007119486957
@@ 3 2 -190.983440829410569
@@ 3 3 -190.971841639770787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2463 %
Double Excitation Contribution (+/-): 0.1979 % / 0.5558 %
||T1||/||T2|| : 11.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.994265 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030470 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033489 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024192 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.024711 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.019108 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.018607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution (+/-): 38.2505 % / 61.7411 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.007504 |
| 3 1 | 1 2 | 3 | | -0.002844 |
| 5 7 | 1 1 | 14 | | -0.002329 |
| 5 7 | 2 1 | 15 | | 0.002848 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.561694 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.614467 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.510032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.001833
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0550 %
Double Excitation Contribution (+/-): 25.9961 % / 73.9489 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | -0.022280 |
| 5 7 | 2 1 | 15 | | 0.006813 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.539311 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.504738 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.648332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.004692
Printed all double excitations greater than 0.199945
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= 1.089006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440674 11.991342
2 1.080690 29.407065
3 1.092538 29.729461
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= 1.092538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440680 11.991525
2 1.080600 29.404625
3 1.092441 29.726835
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -190.968406013001982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1968 % / 0.5529 %
||T1||/||T2|| : 11.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.994285 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030402 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033420 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024127 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.024544 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018982 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.018454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0085 %
Double Excitation Contribution (+/-): 37.3575 % / 62.6340 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.007532 |
| 3 1 | 1 2 | 3 | | -0.002859 |
| 5 7 | 1 1 | 14 | | -0.002292 |
| 5 7 | 2 1 | 15 | | 0.002971 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.564085 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.607214 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.517384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.001846
Printed all double excitations greater than 0.199991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0544 %
Double Excitation Contribution (+/-): 26.6858 % / 73.2599 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | -0.022144 |
| 5 7 | 2 1 | 15 | | 0.006803 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.541559 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.511349 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.642231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.004664
Printed all double excitations greater than 0.199946
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= 1.080600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440658 11.990907
2 1.080902 29.412853
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= 1.080902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440658 11.990922
2 1.080895 29.412645
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -190.979952290327361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1968 % / 0.5529 %
||T1||/||T2|| : 11.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.994285 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030402 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033420 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024127 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.024544 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018983 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.018453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0085 %
Double Excitation Contribution (+/-): 37.3575 % / 62.6340 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.007532 |
| 3 1 | 1 2 | 3 | | -0.002859 |
| 5 7 | 1 1 | 14 | | -0.002290 |
| 5 7 | 2 1 | 15 | | 0.002971 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.564085 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.607214 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.517384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.001846
Printed all double excitations greater than 0.199991
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439990 11.972729
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439989 11.972704
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -191.620858358838376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2668 %
Double Excitation Contribution (+/-): 0.1922 % / 0.5410 %
||T1||/||T2|| : 11.6355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.994372 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030112 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033123 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023847 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.023851 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018481 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.017837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017126
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.177325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0120722329 27.5398863778
2 1.0181397507 27.7049919357
3 1.0320773859 28.0842542822
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.048774910539493
@@ 4 2 -191.042707392744660
@@ 4 3 -191.028769757543557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6460 %
Double Excitation Contribution : 98.3540 %
||T1||/||T2|| : 0.1294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.090602 |
| 7 6 | 1 1 | 8 | | -0.090602 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.637318 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.216929 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.386141 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.323408 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.386141 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.323408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.025659
Printed all double excitations greater than 0.198347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8586 %
Double Excitation Contribution : 97.1414 %
||T1||/||T2|| : 0.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.119401 |
| 7 6 | 1 1 | 8 | | -0.119401 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.638439 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.268020 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.345571 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.342577 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.345571 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.342577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.033815
Printed all double excitations greater than 0.197121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2888 %
Double Excitation Contribution : 95.7112 %
||T1||/||T2|| : 0.2117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.146169 |
| 7 6 | 1 1 | 8 | | -0.146169 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.487004 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.487004 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.487004 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.487004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.041419
Printed all double excitations greater than 0.195664
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= 1.032077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016146 27.650733
2 1.023174 27.841977
3 1.035121 28.167086
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= 1.035121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016072 27.648721
2 1.023065 27.839007
3 1.035060 28.165408
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -191.025787395599281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8144 %
Double Excitation Contribution : 97.1856 %
||T1||/||T2|| : 0.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.118475 |
| 7 6 | 1 1 | 8 | | -0.118475 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.445551 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.456737 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.396604 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.456737 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.396604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.033552
Printed all double excitations greater than 0.197165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7864 %
Double Excitation Contribution : 98.2136 %
||T1||/||T2|| : 0.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.094390 |
| 7 6 | 1 1 | 8 | | -0.094390 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.787907 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.319460 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.237190 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.252037 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.237190 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.252037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.026731
Printed all double excitations greater than 0.198206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4470 %
Double Excitation Contribution : 95.5530 %
||T1||/||T2|| : 0.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.148842 |
| 7 6 | 1 1 | 8 | | -0.148842 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.486580 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.486580 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.486580 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.486580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.042176
Printed all double excitations greater than 0.195502
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= 1.023065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016363 27.656637
2 1.023497 27.850781
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= 1.023497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016352 27.656356
2 1.023482 27.850358
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -191.037365284452704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8827 %
Double Excitation Contribution : 97.1173 %
||T1||/||T2|| : 0.1723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.119904 |
| 7 6 | 1 1 | 8 | | -0.119904 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.432621 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.460156 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.400309 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.460156 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.400309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.033957
Printed all double excitations greater than 0.197096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7151 %
Double Excitation Contribution : 98.2849 %
||T1||/||T2|| : 0.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.092488 |
| 7 6 | 1 1 | 8 | | -0.092488 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.795719 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.322007 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.229720 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.245586 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.229720 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.245586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.026192
Printed all double excitations greater than 0.198277
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016522 27.660962
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016518 27.660855
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -191.044329396058146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9285 %
Double Excitation Contribution : 97.0715 %
||T1||/||T2|| : 0.1737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.120852 |
| 7 6 | 1 1 | 8 | | -0.120852 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.424888 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.462012 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.402550 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.462012 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.402550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.034226
Printed all double excitations greater than 0.197050
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.097834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9407756513 25.5998077026
2 0.9699114561 26.3926332809
3 0.9915957220 26.9826921723
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.120071492157223
@@ 4 2 -191.090935687370092
@@ 4 3 -191.069251421445244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3624 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6354 %
||T1||/||T2|| : 0.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.042489 |
| 7 6 | 1 1 | 8 | | -0.042489 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475647 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518002 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475647 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.012039
Printed all double excitations greater than 0.199637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution (+/-): 0.0838 % / 99.9084 %
||T1||/||T2|| : 0.0088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.006012 |
| 7 6 | 1 1 | 8 | | 0.006012 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.910003 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.339256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.001761
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6948 %
Double Excitation Contribution (+/-): 0.0085 % / 97.2967 %
||T1||/||T2|| : 0.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.116066 |
| 7 6 | 1 1 | 8 | | 0.116066 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.493504 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.469265 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.493504 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.469265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.032832
Printed all double excitations greater than 0.197287
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.991596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.942990 25.660054
2 0.974509 26.517733
3 0.993807 27.042854
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.993807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.942945 25.658834
2 0.974416 26.515220
3 0.993762 27.041645
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -191.067084960997875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3669 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6308 %
||T1||/||T2|| : 0.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.042756 |
| 7 6 | 1 1 | 8 | | -0.042756 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475575 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518023 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475575 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.012114
Printed all double excitations greater than 0.199633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0023 %
Double Excitation Contribution (+/-): 0.0842 % / 99.9136 %
||T1||/||T2|| : 0.0047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.001614 |
| 3 2 | 1 1 | 3 | | -0.001614 |
| 6 7 | 1 1 | 10 | | -0.002938 |
| 7 6 | 1 1 | 8 | | 0.002938 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.906136 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.338533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.000949
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7079 %
Double Excitation Contribution (+/-): 0.0088 % / 97.2833 %
||T1||/||T2|| : 0.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.116348 |
| 7 6 | 1 1 | 8 | | 0.116348 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.489942 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.469837 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.489942 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.469837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.032912
Printed all double excitations greater than 0.197273
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.974416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943336 25.669492
2 0.975222 26.537153
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.975222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943320 25.669051
2 0.975189 26.536248
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -191.085657928817142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3672 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6305 %
||T1||/||T2|| : 0.0607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.042773 |
| 7 6 | 1 1 | 8 | | -0.042773 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475567 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518026 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475567 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.012119
Printed all double excitations greater than 0.199632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0015 %
Double Excitation Contribution (+/-): 0.0842 % / 99.9142 %
||T1||/||T2|| : 0.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.001609 |
| 3 2 | 1 1 | 3 | | -0.001609 |
| 6 7 | 1 1 | 10 | | -0.002265 |
| 7 6 | 1 1 | 8 | | 0.002265 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.905376 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.338290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.000787
Printed all double excitations greater than 0.199998
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943957 25.686380
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943945 25.686037
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -191.116902616176276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3678 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6299 %
||T1||/||T2|| : 0.0608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.042808 |
| 7 6 | 1 1 | 8 | | -0.042808 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475554 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518029 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475554 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.012129
Printed all double excitations greater than 0.199632
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.483476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4797573581 13.0548617976
2 0.5431975921 14.7811583803
3 1.2964267878 35.2775674240
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.581089785389906
@@ 5 2 -191.517649551353060
@@ 5 3 -190.764420355605012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5605 %
Double Excitation Contribution : 1.4395 %
||T1||/||T2|| : 8.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.701886 |
| 3 7 | 1 1 | 24 | | -0.701889 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051731 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4442 %
Double Excitation Contribution : 1.5558 %
||T1||/||T2|| : 7.9546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.700536 |
| 3 7 | 1 1 | 24 | | 0.700534 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.032667 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.050637 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.032669 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.050635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0089 %
Double Excitation Contribution : 99.9911 %
||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 6 | 1 1 | 22 | | 0.006652 |
| 3 7 | 1 1 | 24 | | -0.006651 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.605401 |
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.356114 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.605403 |
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | -0.356117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
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= 1.296427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479741 13.054414
2 0.543124 14.779169
3 1.303984 35.483205
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= 1.303984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479742 13.054439
2 0.543127 14.779250
3 1.303697 35.475392
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= 1.303697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479742 13.054438
2 0.543127 14.779247
3 1.303708 35.475689
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -190.757139507668910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5636 %
Double Excitation Contribution : 1.4364 %
||T1||/||T2|| : 8.2836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.701899 |
| 3 7 | 1 1 | 24 | | -0.701899 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051663 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4485 %
Double Excitation Contribution : 1.5515 %
||T1||/||T2|| : 7.9659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.700550 |
| 3 7 | 1 1 | 24 | | 0.700550 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.032585 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.050549 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.032585 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.050549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution : 99.9916 %
||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 | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.006453 |
| 3 7 | 1 1 | 24 | | -0.006453 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.602626 |
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.360580 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.602625 |
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | -0.360579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
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= 0.543127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479691 13.053056
2 0.542958 14.774638
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= 0.542958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479691 13.053056
2 0.542958 14.774637
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -191.517889211140869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5748 %
Double Excitation Contribution : 1.4252 %
||T1||/||T2|| : 8.3166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.701939 |
| 3 7 | 1 1 | 24 | | -0.701939 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051405 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4627 %
Double Excitation Contribution : 1.5373 %
||T1||/||T2|| : 8.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.700598 |
| 3 7 | 1 1 | 24 | | 0.700598 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.032332 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.050259 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.032332 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.050259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024797
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479690 13.053028
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -191.581157178652802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5756 %
Double Excitation Contribution : 1.4244 %
||T1||/||T2|| : 8.3189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.701942 |
| 3 7 | 1 1 | 24 | | -0.701942 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051388 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023870
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.258622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4119080110 11.2085871469
2 0.4519312054 12.2976736673
3 1.1134623772 30.2988525485
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.648939132430797
@@ 5 2 -191.608915938020033
@@ 5 3 -190.947384766273331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6863 %
Double Excitation Contribution (+/-): 0.0907 % / 0.2230 %
||T1||/||T2|| : 17.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704414 |
| 3 7 | 1 1 | 24 | | 0.704414 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.013080 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013342 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013342 |
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.013080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199686
Printed all double excitations greater than 0.011201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6441 %
Double Excitation Contribution (+/-): 0.0710 % / 0.2849 %
||T1||/||T2|| : 16.7327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.705608 |
| 3 7 | 1 1 | 24 | | 0.705608 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.017862 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013446 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.017862 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5104 %
Double Excitation Contribution (+/-): 0.0412 % / 99.4484 %
||T1||/||T2|| : 0.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.070795 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.700273 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.700246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.014289
Printed all double excitations greater than 0.199489
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= 1.113462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411847 11.206937
2 0.451902 12.296870
3 1.118611 30.438959
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= 1.118611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411850 11.207009
2 0.451903 12.296915
3 1.118437 30.434208
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= 1.118437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411850 11.207007
2 0.451903 12.296913
3 1.118443 30.434369
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -190.942404618091530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6868 %
Double Excitation Contribution (+/-): 0.0905 % / 0.2227 %
||T1||/||T2|| : 17.8403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704416 |
| 3 7 | 1 1 | 24 | | 0.704416 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.013062 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013336 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013336 |
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.013062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199687
Printed all double excitations greater than 0.011193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6446 %
Double Excitation Contribution (+/-): 0.0709 % / 0.2846 %
||T1||/||T2|| : 16.7443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.705610 |
| 3 7 | 1 1 | 24 | | 0.705610 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.017843 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013438 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.017843 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5180 %
Double Excitation Contribution (+/-): 0.0415 % / 99.4405 %
||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 5 | 1 1 | 17 | | 0.071295 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.700198 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.700165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.014395
Printed all double excitations greater than 0.199481
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= 0.451903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411637 11.201223
2 0.451797 12.294008
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= 0.451797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411637 11.201221
2 0.451796 12.294008
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 -191.609050655644097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6887 %
Double Excitation Contribution (+/-): 0.0898 % / 0.2215 %
||T1||/||T2|| : 17.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704421 |
| 3 7 | 1 1 | 24 | | 0.704421 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.012966 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013294 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013294 |
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.012966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199688
Printed all double excitations greater than 0.011159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6466 %
Double Excitation Contribution (+/-): 0.0705 % / 0.2828 %
||T1||/||T2|| : 16.7929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.705617 |
| 3 7 | 1 1 | 24 | | 0.705617 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.017741 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013396 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.017741 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011889
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411624 11.200846
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -191.649223607733035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6887 %
Double Excitation Contribution (+/-): 0.0898 % / 0.2215 %
||T1||/||T2|| : 17.8941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.704421 |
| 3 7 | 1 1 | 24 | | 0.704421 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.012966 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013294 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013294 |
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.012966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199688
Printed all double excitations greater than 0.011159
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.081482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6155974601 16.7512590049
2 0.9380051258 25.5244178683
3 0.9609651188 26.1491910589
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.445249683363869
@@ 6 2 -191.122842017670422
@@ 6 3 -191.099882024687588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4469 %
Double Excitation Contribution : 3.5531 %
||T1||/||T2|| : 5.2100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.980593 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.100882 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.080830 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073102 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8818 %
Double Excitation Contribution : 64.1182 %
||T1||/||T2|| : 0.7481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.596780 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.584237 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.503750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.119803
Printed all double excitations greater than 0.160148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5052 %
Double Excitation Contribution : 26.4948 %
||T1||/||T2|| : 1.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.855454 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.260320 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.412190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.171470
Printed all double excitations greater than 0.102946
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615602 16.751371
2 0.940380 25.589046
3 0.962679 26.195828
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.962679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615602 16.751386
2 0.940348 25.588176
3 0.962659 26.195285
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -191.098188093215612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4870 %
Double Excitation Contribution : 3.5130 %
||T1||/||T2|| : 5.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.980791 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.099829 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.079873 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073056 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.6447 %
Double Excitation Contribution : 57.3553 %
||T1||/||T2|| : 0.8623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.651012 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.556380 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.155224 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.468058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.130606
Printed all double excitations greater than 0.151467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6708 %
Double Excitation Contribution : 33.3292 %
||T1||/||T2|| : 1.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.814460 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.316468 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.454370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.163304
Printed all double excitations greater than 0.115463
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615602 16.751381
2 0.940743 25.598922
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615602 16.751384
2 0.940737 25.598750
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -191.120110379825576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4932 %
Double Excitation Contribution : 3.5068 %
||T1||/||T2|| : 5.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.980821 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.099664 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.079769 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073040 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.9176 %
Double Excitation Contribution : 56.0824 %
||T1||/||T2|| : 0.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.660719 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.550897 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.155172 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.461180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.132541
Printed all double excitations greater than 0.149776
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615608 16.751533
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -191.445239619932380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5836 %
Double Excitation Contribution : 3.4164 %
||T1||/||T2|| : 5.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.981269 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.097256 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.077534 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072936 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036967
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.051003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5988307106 16.2950125437
2 0.9087588244 24.7285855237
3 0.9211023025 25.0644686497
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.462016432814181
@@ 6 2 -191.152088319088392
@@ 6 3 -191.139744840955927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0672 %
Double Excitation Contribution (+/-): 0.2188 % / 0.7140 %
||T1||/||T2|| : 10.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.994534 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034508 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.044462 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020181 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028457 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027220 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.033880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1123 %
Double Excitation Contribution (+/-): 0.6875 % / 5.2003 %
||T1||/||T2|| : 3.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.964452 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.056138 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.111065 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.075536 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.180276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0062 %
Double Excitation Contribution (+/-): 10.8374 % / 52.1564 %
||T1||/||T2|| : 0.7665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.605885 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.450568 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.326376 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | 0.550243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.121665
Printed all double excitations greater than 0.158737
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.921102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598810 16.294445
2 0.909382 24.745552
3 0.924575 25.158958
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.924575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598813 16.294534
2 0.909372 24.745283
3 0.924483 25.156463
Converged root to diff. 0.000092 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -191.136364107687456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0793 %
Double Excitation Contribution (+/-): 0.2154 % / 0.7053 %
||T1||/||T2|| : 10.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.994594 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034121 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.043909 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020135 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028421 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027186 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.033417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0120 %
Double Excitation Contribution (+/-): 0.4766 % / 3.5113 %
||T1||/||T2|| : 4.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.974264 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.099918 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.060135 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.142518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7984 %
Double Excitation Contribution (+/-): 12.3279 % / 61.8737 %
||T1||/||T2|| : 0.5896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.505896 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.480578 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.348302 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | 0.606887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.101584
Printed all double excitations greater than 0.172281
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.909372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598804 16.294285
2 0.909429 24.746811
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -191.151418563054960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0801 %
Double Excitation Contribution (+/-): 0.2153 % / 0.7046 %
||T1||/||T2|| : 10.3784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.994598 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034085 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.043866 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020134 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028421 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027187 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.033393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1568 %
Double Excitation Contribution (+/-): 0.4645 % / 3.3787 %
||T1||/||T2|| : 5.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.975008 |
+-----------------------------------------------------------------------------+
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.098781 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.059125 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.139134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039208
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598762 16.293149
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -191.462084898622606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1045 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6871 %
||T1||/||T2|| : 10.5199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.994720 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.033293 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.042751 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020030 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028336 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027115 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.032429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018926
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.081482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6155974601 16.7512590049
2 0.9380051258 25.5244178697
3 0.9609651188 26.1491910597
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.445249683364921
@@ 7 2 -191.122842017622446
@@ 7 3 -191.099882024658342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4469 %
Double Excitation Contribution : 3.5531 %
||T1||/||T2|| : 5.2100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.980593 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.100882 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.080830 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052417 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8818 %
Double Excitation Contribution : 64.1182 %
||T1||/||T2|| : 0.7481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.596780 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.584233 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.503755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.119803
Printed all double excitations greater than 0.160148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5052 %
Double Excitation Contribution : 26.4948 %
||T1||/||T2|| : 1.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.855454 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.260316 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.412194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.171470
Printed all double excitations greater than 0.102946
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615602 16.751371
2 0.940380 25.589046
3 0.962679 26.195828
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.962679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615602 16.751386
2 0.940348 25.588176
3 0.962659 26.195285
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -191.098188093269954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4870 %
Double Excitation Contribution : 3.5130 %
||T1||/||T2|| : 5.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.980791 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.099829 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.079873 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052355 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.6447 %
Double Excitation Contribution : 57.3553 %
||T1||/||T2|| : 0.8623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.651012 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.556377 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.155228 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.468061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.130606
Printed all double excitations greater than 0.151467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6708 %
Double Excitation Contribution : 33.3292 %
||T1||/||T2|| : 1.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.814460 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.316464 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.454374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.163304
Printed all double excitations greater than 0.115463
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615602 16.751381
2 0.940743 25.598922
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615602 16.751384
2 0.940737 25.598750
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -191.120110379489859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4932 %
Double Excitation Contribution : 3.5068 %
||T1||/||T2|| : 5.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.980821 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.099664 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.079769 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052333 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.9176 %
Double Excitation Contribution : 56.0824 %
||T1||/||T2|| : 0.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.660719 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.550900 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.155169 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.461176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.132541
Printed all double excitations greater than 0.149776
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615608 16.751533
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -191.445239619930760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5836 %
Double Excitation Contribution : 3.4164 %
||T1||/||T2|| : 5.3170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.981269 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.097256 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.077534 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052208 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036967
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.051003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5988307106 16.2950125439
2 0.9087588243 24.7285855213
3 0.9211023029 25.0644686610
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.462016432807957
@@ 7 2 -191.152088319179683
@@ 7 3 -191.139744840541510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0672 %
Double Excitation Contribution (+/-): 0.2188 % / 0.7140 %
||T1||/||T2|| : 10.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.994534 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034508 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.033880 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.044462 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020181 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027220 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1123 %
Double Excitation Contribution (+/-): 0.6875 % / 5.2003 %
||T1||/||T2|| : 3.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.964452 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.056134 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.075536 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.111061 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.180280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0062 %
Double Excitation Contribution (+/-): 10.8374 % / 52.1564 %
||T1||/||T2|| : 0.7665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.605885 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | 0.450591 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.326376 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | 0.550221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.121665
Printed all double excitations greater than 0.158737
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.921102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598810 16.294445
2 0.909382 24.745552
3 0.924575 25.158958
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.924575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598813 16.294534
2 0.909372 24.745283
3 0.924483 25.156463
Converged root to diff. 0.000092 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -191.136364107484496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0793 %
Double Excitation Contribution (+/-): 0.2154 % / 0.7053 %
||T1||/||T2|| : 10.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.994594 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034121 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.033417 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.043909 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020135 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027186 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0120 %
Double Excitation Contribution (+/-): 0.4766 % / 3.5113 %
||T1||/||T2|| : 4.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.974264 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.060135 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.099921 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.142515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7984 %
Double Excitation Contribution (+/-): 12.3279 % / 61.8737 %
||T1||/||T2|| : 0.5896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.505896 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | 0.480584 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.348302 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | 0.606881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.101584
Printed all double excitations greater than 0.172281
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.909372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598804 16.294285
2 0.909429 24.746810
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -191.151418564246910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0801 %
Double Excitation Contribution (+/-): 0.2153 % / 0.7046 %
||T1||/||T2|| : 10.3784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.994598 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034086 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.033393 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.043866 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020134 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027187 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1568 %
Double Excitation Contribution (+/-): 0.4645 % / 3.3787 %
||T1||/||T2|| : 5.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.975008 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.059125 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.098779 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.139136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039208
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598762 16.293149
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -191.462084898610101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1045 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6871 %
||T1||/||T2|| : 10.5199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.994720 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.033293 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.032429 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.042751 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020030 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027115 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018926
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.253988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4797357321 13.0542733260
2 0.4832153889 13.1489596043
3 1.0808282660 29.4108332122
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.581111411321984
@@ 8 2 -191.577631754517114
@@ 8 3 -190.980018877402898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5644 %
Double Excitation Contribution : 1.4356 %
||T1||/||T2|| : 8.2859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701902 |
| 3 6 | 1 1 | 8 | | 0.701902 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038672 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032654 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032654 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6551 %
Double Excitation Contribution : 1.3449 %
||T1||/||T2|| : 8.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.702205 |
| 3 6 | 1 1 | 8 | | 0.702205 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038765 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.029139 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.029139 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.038765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution : 99.9986 %
||T1||/||T2|| : 0.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.002422 |
| 3 6 | 1 1 | 8 | | -0.002422 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.705116 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.705116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199999
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= 1.080828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479724 13.053960
2 0.483203 13.148635
3 1.088444 29.618057
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= 1.088444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479725 13.053981
2 0.483204 13.148657
3 1.088125 29.609400
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= 1.088125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479725 13.053981
2 0.483204 13.148656
3 1.088139 29.609761
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -190.972708402124454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5670 %
Double Excitation Contribution : 1.4330 %
||T1||/||T2|| : 8.2935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701911 |
| 3 6 | 1 1 | 8 | | 0.701911 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038638 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032613 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032613 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6571 %
Double Excitation Contribution : 1.3429 %
||T1||/||T2|| : 8.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.702213 |
| 3 6 | 1 1 | 8 | | 0.702213 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038728 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.029105 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.029105 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.038728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution : 99.9986 %
||T1||/||T2|| : 0.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.002376 |
| 3 6 | 1 1 | 8 | | -0.002376 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.705075 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.705075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199999
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= 0.483204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479689 13.052992
2 0.483167 13.147643
Converged root to diff. 0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -191.577680135956967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5756 %
Double Excitation Contribution : 1.4244 %
||T1||/||T2|| : 8.3190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701942 |
| 3 6 | 1 1 | 8 | | 0.701942 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038508 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032468 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032468 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6642 %
Double Excitation Contribution : 1.3358 %
||T1||/||T2|| : 8.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.702238 |
| 3 6 | 1 1 | 8 | | 0.702238 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038581 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.028978 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.028978 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.038581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023115
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479688 13.052986
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -191.581158726964304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5756 %
Double Excitation Contribution : 1.4244 %
||T1||/||T2|| : 8.3190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701942 |
| 3 6 | 1 1 | 8 | | 0.701942 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038508 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032468 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032468 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023870
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.219390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4519226869 12.2974418660
2 0.4852289729 13.2037520120
3 1.0546487751 28.6984530255
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.608924456561709
@@ 8 2 -191.575618170520301
@@ 8 3 -191.006198368356195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6442 %
Double Excitation Contribution (+/-): 0.0709 % / 0.2848 %
||T1||/||T2|| : 16.7360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.705609 |
| 3 6 | 1 1 | 8 | | 0.705609 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016266 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.015032 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015032 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6045 %
Double Excitation Contribution (+/-): 0.0752 % / 0.3203 %
||T1||/||T2|| : 15.8695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705578 |
| 3 6 | 1 1 | 8 | | 0.705578 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016245 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.016757 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.016757 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199604
Printed all double excitations greater than 0.012578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0037 %
Double Excitation Contribution (+/-): 99.4656 % / 0.5307 %
||T1||/||T2|| : 0.0061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.004141 |
| 3 6 | 1 1 | 8 | | -0.004141 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.994538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.001216
Printed all double excitations greater than 0.199996
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= 1.054649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451890 12.296563
2 0.485209 13.203213
3 1.061390 28.881888
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= 1.061390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451892 12.296620
2 0.485211 13.203262
3 1.061127 28.874736
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= 1.061127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451892 12.296617
2 0.485211 13.203260
3 1.061137 28.875015
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -190.999709839064735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6448 %
Double Excitation Contribution (+/-): 0.0708 % / 0.2844 %
||T1||/||T2|| : 16.7490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.705611 |
| 3 6 | 1 1 | 8 | | 0.705611 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016251 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.015017 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015017 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6052 %
Double Excitation Contribution (+/-): 0.0750 % / 0.3197 %
||T1||/||T2|| : 15.8844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705580 |
| 3 6 | 1 1 | 8 | | 0.705580 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016230 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.016735 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.016735 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199605
Printed all double excitations greater than 0.012566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0036 %
Double Excitation Contribution (+/-): 99.4562 % / 0.5402 %
||T1||/||T2|| : 0.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.004080 |
| 3 6 | 1 1 | 8 | | -0.004080 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.994427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.001199
Printed all double excitations greater than 0.199996
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= 0.485211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451801 12.294123
2 0.485152 13.201644
Converged root to diff. 0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -191.575695640947345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6466 %
Double Excitation Contribution (+/-): 0.0705 % / 0.2829 %
||T1||/||T2|| : 16.7908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.705617 |
| 3 6 | 1 1 | 8 | | 0.705617 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016192 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014951 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014951 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6076 %
Double Excitation Contribution (+/-): 0.0747 % / 0.3177 %
||T1||/||T2|| : 15.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.705588 |
| 3 6 | 1 1 | 8 | | 0.705588 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016173 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.016658 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.016658 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199607
Printed all double excitations greater than 0.012528
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451793 12.293914
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -191.609054085635279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6466 %
Double Excitation Contribution (+/-): 0.0705 % / 0.2829 %
||T1||/||T2|| : 16.7908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.705617 |
| 3 6 | 1 1 | 8 | | 0.705617 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016192 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014951 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014951 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011890
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -191.7433983400
Total MP2 energy: -192.0512471233
Total CC2 energy: -192.0521691677
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1720775 | 31.89385 | 257241.282 | 99.27 |
| ^1Ag | 2 | 1.3731448 | 37.36517 | 301370.453 | 98.51 |
| ^1Ag | 3 | 1.5982721 | 43.49120 | 350780.169 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0621184 | 28.90171 | 233108.033 | 99.80 |
| ^3Ag | 2 | 1.1193079 | 30.45792 | 245659.697 | 99.75 |
| ^3Ag | 3 | 1.4796041 | 40.26208 | 324735.565 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4684455 | 12.74705 | 102811.898 | 98.15 |
| ^1B3u | 2 | 1.6564635 | 45.07466 | 363551.708 | 97.74 |
| ^1B3u | 3 | 2.0313562 | 55.27601 | 445831.151 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4359912 | 11.86392 | 95689.012 | 99.42 |
| ^3B3u | 2 | 1.6199021 | 44.07978 | 355527.423 | 99.34 |
| ^3B3u | 3 | 2.0313548 | 55.27598 | 445830.847 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4684451 | 12.74704 | 102811.821 | 98.15 |
| ^1B2u | 2 | 1.6564633 | 45.07466 | 363551.670 | 97.74 |
| ^1B2u | 3 | 2.0314481 | 55.27851 | 445851.317 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4359912 | 11.86393 | 95689.016 | 99.42 |
| ^3B2u | 2 | 1.6199026 | 44.07979 | 355527.522 | 99.34 |
| ^3B2u | 3 | 2.0313546 | 55.27597 | 445830.805 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1583492 | 31.52028 | 254228.253 | 99.21 |
| ^1B1g | 2 | 1.1720776 | 31.89385 | 257241.304 | 99.09 |
| ^1B1g | 3 | 1.7645969 | 48.01712 | 387284.248 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1193079 | 30.45792 | 245659.697 | 99.75 |
| ^3B1g | 2 | 1.1585265 | 31.52511 | 254267.169 | 99.71 |
| ^3B1g | 3 | 1.7645940 | 48.01704 | 387283.605 | 0.09 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4814244 | 13.10022 | 105660.439 | 99.02 |
| ^1B1u | 2 | 0.5472464 | 14.89133 | 120106.692 | 98.91 |
| ^1B1u | 3 | 1.6032171 | 43.62576 | 351865.484 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4131420 | 11.24217 | 90674.186 | 99.74 |
| ^3B1u | 2 | 0.4528069 | 12.32150 | 99379.637 | 99.71 |
| ^3B1u | 3 | 1.5268770 | 41.54844 | 335110.766 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6199415 | 16.86947 | 136061.428 | 98.39 |
| ^1B2g | 2 | 0.9591722 | 26.10040 | 210513.960 | 98.86 |
| ^1B2g | 3 | 1.5564123 | 42.35213 | 341593.014 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6014227 | 16.36554 | 131997.019 | 99.52 |
| ^3B2g | 2 | 0.9147467 | 24.89152 | 200763.694 | 99.65 |
| ^3B2g | 3 | 1.5443557 | 42.02406 | 338946.892 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6199415 | 16.86947 | 136061.432 | 98.39 |
| ^1B3g | 2 | 0.9591722 | 26.10040 | 210513.970 | 98.86 |
| ^1B3g | 3 | 1.5564126 | 42.35214 | 341593.087 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6014226 | 16.36554 | 131997.003 | 99.52 |
| ^3B3g | 2 | 0.9147467 | 24.89152 | 200763.692 | 99.65 |
| ^3B3g | 3 | 1.5443586 | 42.02413 | 338947.525 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4814244 | 13.10022 | 105660.439 | 99.02 |
| ^1Au | 2 | 0.4850319 | 13.19839 | 106452.207 | 99.06 |
| ^1Au | 3 | 1.9600421 | 53.33546 | 430179.520 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4528069 | 12.32150 | 99379.621 | 99.71 |
| ^3Au | 2 | 0.4865659 | 13.24013 | 106788.866 | 99.69 |
| ^3Au | 3 | 1.9600426 | 53.33547 | 430179.617 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -190.8800916343
2 ^1Ag -190.6790243363
3 ^1Ag -190.4538971035
1 ^3Ag -190.9900508109
2 ^3Ag -190.9328612188
3 ^3Ag -190.5725650515
1 ^1B3u -191.5837236876
2 ^1B3u -190.3957056885
3 ^1B3u -190.0208129606
1 ^3B3u -191.6161779456
2 ^3B3u -190.4322670224
3 ^3B3u -190.0208143431
1 ^1B2u -191.5837240392
2 ^1B2u -190.3957058607
3 ^1B2u -190.0207210744
1 ^3B2u -191.6161779261
2 ^3B2u -190.4322665698
3 ^3B2u -190.0208145340
1 ^1B1g -190.8938200055
2 ^1B1g -190.8800915350
3 ^1B1g -190.2875722795
1 ^3B1g -190.9328612188
2 ^3B1g -190.8936426894
3 ^3B1g -190.2875752106
1 ^1B1u -191.5707447781
2 ^1B1u -191.5049228086
3 ^1B1u -190.4489520425
1 ^3B1u -191.6390271727
2 ^3B1u -191.5993622186
3 ^3B1u -190.5252921554
1 ^1B2g -191.4322276792
2 ^1B2g -191.0929969802
3 ^1B2g -190.4957568614
1 ^3B2g -191.4507464916
2 ^3B2g -191.1374224628
3 ^3B2g -190.5078134817
1 ^1B3g -191.4322276644
2 ^1B3g -191.0929969343
3 ^1B3g -190.4957565305
1 ^3B3g -191.4507465625
2 ^3B3g -191.1374224714
3 ^3B3g -190.5078105973
1 ^1Au -191.5707447801
2 ^1Au -191.5671372212
3 ^1Au -190.0921270365
1 ^3Au -191.5993622919
2 ^3Au -191.5656032893
3 ^3Au -190.0921265942
Total SCF energy: -191.7433983400
Total RSTAR energy: -192.0521691677
Total CCSD energy: -192.0575871222
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0229623 | 27.83622 | 224514.279 | 0.30 |
| ^1Ag | 2 | 1.1034027 | 30.02511 | 242168.896 | 26.65 |
| ^1Ag | 3 | 1.1814484 | 32.14885 | 259297.959 | 46.27 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0437593 | 28.40214 | 229078.696 | 1.81 |
| ^3Ag | 2 | 1.0540652 | 28.68257 | 231340.569 | 95.11 |
| ^3Ag | 3 | 1.0922792 | 29.72243 | 239727.577 | 35.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4688514 | 12.75810 | 102900.986 | 97.69 |
| ^1B3u | 2 | 1.2201619 | 33.20229 | 267794.586 | 0.06 |
| ^1B3u | 3 | 1.2646293 | 34.41231 | 277554.040 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4366030 | 11.88057 | 95823.286 | 99.36 |
| ^3B3u | 2 | 1.1944916 | 32.50377 | 262160.602 | 0.01 |
| ^3B3u | 3 | 1.2139637 | 33.03363 | 266434.230 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4688514 | 12.75810 | 102900.986 | 97.69 |
| ^1B2u | 2 | 1.2201620 | 33.20230 | 267794.603 | 0.06 |
| ^1B2u | 3 | 1.2646293 | 34.41231 | 277554.042 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4366031 | 11.88057 | 95823.293 | 99.36 |
| ^3B2u | 2 | 1.1944916 | 32.50377 | 262160.599 | 0.01 |
| ^3B2u | 3 | 1.2139637 | 33.03363 | 266434.234 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1034028 | 30.02512 | 242168.911 | 15.52 |
| ^1B1g | 2 | 1.1223555 | 30.54085 | 246328.549 | 31.51 |
| ^1B1g | 3 | 1.1773248 | 32.03664 | 258392.933 | 57.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0437594 | 28.40214 | 229078.700 | 1.81 |
| ^3B1g | 2 | 1.0890207 | 29.63376 | 239012.422 | 10.00 |
| ^3B1g | 3 | 1.0978336 | 29.87357 | 240946.628 | 76.39 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4795365 | 13.04885 | 105246.096 | 98.66 |
| ^1B1u | 2 | 0.5435514 | 14.79079 | 119295.742 | 98.56 |
| ^1B1u | 3 | 1.4834763 | 40.36744 | 325585.415 | 0.39 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4106868 | 11.17536 | 90135.342 | 99.70 |
| ^3B1u | 2 | 0.4512659 | 12.27957 | 99041.406 | 99.66 |
| ^3B1u | 3 | 1.2586223 | 34.24885 | 276235.654 | 0.98 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6155698 | 16.75051 | 135101.957 | 97.39 |
| ^1B2g | 2 | 0.9554751 | 25.99980 | 209702.535 | 96.83 |
| ^1B2g | 3 | 1.0814824 | 29.42863 | 237357.948 | 1.37 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5980942 | 16.27497 | 131266.504 | 99.32 |
| ^3B2g | 2 | 0.9123604 | 24.82659 | 200239.961 | 99.46 |
| ^3B2g | 3 | 1.0510034 | 28.59926 | 230668.574 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6155698 | 16.75051 | 135101.957 | 97.39 |
| ^1B3g | 2 | 0.9554751 | 25.99980 | 209702.535 | 96.83 |
| ^1B3g | 3 | 1.0814824 | 29.42863 | 237357.948 | 1.37 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5980942 | 16.27497 | 131266.504 | 99.32 |
| ^3B3g | 2 | 0.9123604 | 24.82659 | 200239.961 | 99.46 |
| ^3B3g | 3 | 1.0510034 | 28.59926 | 230668.574 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4795365 | 13.04885 | 105246.096 | 98.66 |
| ^1Au | 2 | 0.4829406 | 13.14148 | 105993.204 | 98.73 |
| ^1Au | 3 | 1.2539876 | 34.12274 | 275218.470 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4512659 | 12.27957 | 99041.406 | 99.66 |
| ^3Au | 2 | 0.4847841 | 13.19165 | 106397.811 | 99.63 |
| ^3Au | 3 | 1.2193895 | 33.18128 | 267625.068 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -191.0346247892
2 ^1Ag -190.9541844362
3 ^1Ag -190.8761386793
1 ^3Ag -191.0138277766
2 ^3Ag -191.0035219239
3 ^3Ag -190.9653079038
1 ^1B3u -191.5887357283
2 ^1B3u -190.8374251990
3 ^1B3u -190.7929578532
1 ^3B3u -191.6209841003
2 ^3B3u -190.8630955203
3 ^3B3u -190.8436234371
1 ^1B2u -191.5887357264
2 ^1B2u -190.8374251205
3 ^1B2u -190.7929578445
1 ^3B2u -191.6209840682
2 ^3B2u -190.8630955329
3 ^3B2u -190.8436234176
1 ^1B1g -190.9541843652
2 ^1B1g -190.9352316592
3 ^1B1g -190.8802622812
1 ^3B1g -191.0138277581
2 ^3B1g -190.9685663879
3 ^3B1g -190.9597534953
1 ^1B1u -191.5780506193
2 ^1B1u -191.5140357226
3 ^1B1u -190.5741108026
1 ^3B1u -191.6469002825
2 ^3B1u -191.6063212704
3 ^3B1u -190.7989648627
1 ^1B2g -191.4420173069
2 ^1B2g -191.1021120614
3 ^1B2g -190.9761047280
1 ^3B2g -191.4594929177
2 ^3B2g -191.1452267186
3 ^3B2g -191.0065837566
1 ^1B3g -191.4420173069
2 ^1B3g -191.1021120614
3 ^1B3g -190.9761047282
1 ^3B3g -191.4594929155
2 ^3B3g -191.1452267188
3 ^3B3g -191.0065837559
1 ^1Au -191.5780506195
2 ^1Au -191.5746465456
3 ^1Au -190.8035994957
1 ^3Au -191.6063212703
2 ^3Au -191.5728030203
3 ^3Au -190.8381975809
Total SCF energy: -191.7433983400
Total RSTAR energy: -192.0575871222
Total CC3 energy: -192.0608471434
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9271344 | 25.22861 | 203482.486 | 0.13 |
| ^1Ag | 2 | 1.0165205 | 27.66093 | 223100.453 | 5.62 |
| ^1Ag | 3 | 1.0234824 | 27.85037 | 224628.425 | 3.33 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9439445 | 25.68604 | 207171.873 | 0.37 |
| ^3Ag | 2 | 0.9731465 | 26.48066 | 213580.968 | 9.56 |
| ^3Ag | 3 | 1.0077339 | 27.42184 | 221172.033 | 12.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4717744 | 12.83763 | 103542.503 | 97.35 |
| ^1B3u | 2 | 1.1031601 | 30.01851 | 242115.664 | 0.05 |
| ^1B3u | 3 | 1.1468740 | 31.20803 | 251709.751 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4399888 | 11.97270 | 96566.375 | 99.27 |
| ^3B3u | 2 | 1.0808949 | 29.41265 | 237228.997 | 0.01 |
| ^3B3u | 3 | 1.0924411 | 29.72684 | 239763.112 | 0.05 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4717744 | 12.83763 | 103542.503 | 97.35 |
| ^1B2u | 2 | 1.1031601 | 30.01851 | 242115.663 | 0.05 |
| ^1B2u | 3 | 1.1468740 | 31.20803 | 251709.751 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4399888 | 11.97270 | 96566.375 | 99.27 |
| ^3B2u | 2 | 1.0808949 | 29.41265 | 237228.997 | 0.01 |
| ^3B2u | 3 | 1.0924411 | 29.72684 | 239763.112 | 0.05 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0165177 | 27.66085 | 223099.856 | 2.93 |
| ^1B1g | 2 | 1.0234819 | 27.85036 | 224628.302 | 1.72 |
| ^1B1g | 3 | 1.0350597 | 28.16541 | 227169.355 | 4.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9439445 | 25.68604 | 207171.875 | 0.37 |
| ^3B1g | 2 | 0.9751892 | 26.53625 | 214029.291 | 0.00 |
| ^3B1g | 3 | 0.9937622 | 27.04164 | 218105.587 | 2.71 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4796900 | 13.05303 | 105279.777 | 98.58 |
| ^1B1u | 2 | 0.5429579 | 14.77464 | 119165.491 | 98.46 |
| ^1B1u | 3 | 1.3037076 | 35.47569 | 286130.750 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4116235 | 11.20085 | 90340.923 | 99.69 |
| ^3B1u | 2 | 0.4517965 | 12.29401 | 99157.867 | 99.65 |
| ^3B1u | 3 | 1.1184425 | 30.43437 | 245469.759 | 0.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6156075 | 16.75153 | 135110.233 | 96.58 |
| ^1B2g | 2 | 0.9407368 | 25.59875 | 206467.853 | 43.92 |
| ^1B2g | 3 | 0.9626591 | 26.19529 | 211279.238 | 66.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5987622 | 16.29315 | 131413.122 | 99.10 |
| ^3B2g | 2 | 0.9094286 | 24.74681 | 199596.501 | 96.16 |
| ^3B2g | 3 | 0.9244830 | 25.15646 | 202900.572 | 25.80 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6156075 | 16.75153 | 135110.233 | 96.58 |
| ^1B3g | 2 | 0.9407368 | 25.59875 | 206467.853 | 43.92 |
| ^1B3g | 3 | 0.9626591 | 26.19529 | 211279.238 | 66.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5987622 | 16.29315 | 131413.122 | 99.10 |
| ^3B3g | 2 | 0.9094286 | 24.74681 | 199596.500 | 96.16 |
| ^3B3g | 3 | 0.9244830 | 25.15646 | 202900.572 | 25.80 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4796884 | 13.05299 | 105279.437 | 98.58 |
| ^1Au | 2 | 0.4831670 | 13.14764 | 106042.900 | 98.66 |
| ^1Au | 3 | 1.0881387 | 29.60976 | 238818.847 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4517931 | 12.29391 | 99157.114 | 99.65 |
| ^3Au | 2 | 0.4851515 | 13.20164 | 106478.446 | 99.61 |
| ^3Au | 3 | 1.0611373 | 28.87501 | 232892.717 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -191.1337127086
2 ^1Ag -191.0443266748
3 ^1Ag -191.0373647246
1 ^3Ag -191.1169026258
2 ^3Ag -191.0877006410
3 ^3Ag -191.0531132025
1 ^1B3u -191.5890727827
2 ^1B3u -190.9576869985
3 ^1B3u -190.9139731187
1 ^3B3u -191.6208583588
2 ^3B3u -190.9799522902
3 ^3B3u -190.9684060130
1 ^1B2u -191.5890727827
2 ^1B2u -190.9576870011
3 ^1B2u -190.9139731187
1 ^3B2u -191.6208583588
2 ^3B2u -190.9799522903
3 ^3B2u -190.9684060130
1 ^1B1g -191.0443293961
2 ^1B1g -191.0373652845
3 ^1B1g -191.0257873956
1 ^3B1g -191.1169026162
2 ^3B1g -191.0856579288
3 ^3B1g -191.0670849610
1 ^1B1u -191.5811571787
2 ^1B1u -191.5178892111
3 ^1B1u -190.7571395077
1 ^3B1u -191.6492236077
2 ^3B1u -191.6090506556
3 ^3B1u -190.9424046181
1 ^1B2g -191.4452396199
2 ^1B2g -191.1201103798
3 ^1B2g -191.0981880932
1 ^3B2g -191.4620848986
2 ^3B2g -191.1514185631
3 ^3B2g -191.1363641077
1 ^1B3g -191.4452396199
2 ^1B3g -191.1201103795
3 ^1B3g -191.0981880933
1 ^3B3g -191.4620848986
2 ^3B3g -191.1514185642
3 ^3B3g -191.1363641075
1 ^1Au -191.5811587270
2 ^1Au -191.5776801360
3 ^1Au -190.9727084021
1 ^3Au -191.6090540856
2 ^3Au -191.5756956409
3 ^3Au -190.9997098391
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1510.551 278.918
Date and time (Linux) : Wed Oct 9 10:00:35 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 11 seconds
Total wall time used in DALTON: 4 minutes 39 seconds
Date and time (Linux) : Wed Oct 9 10:00:35 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink