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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:03:57 2019
Host name : nazare089.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 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 28.967916 0.000000 1.000000 0.000000
IC 28.967916 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 17446.16 MHz ( 0.581941 cm-1)
@ Nuclear repulsion energy : 24.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.383973 -1.666115 -0.796557
Huckel EHT eigenvalues for symmetry : 2
-0.768033
Huckel EHT eigenvalues for symmetry : 3
-0.768033
Huckel EHT eigenvalues for symmetry : 5
-26.382709 -1.513979 -0.627066
Huckel EHT eigenvalues for symmetry : 6
-0.691967
Huckel EHT eigenvalues for symmetry : 7
-0.691967
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:03:57 2019
Host name : nazare089.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 -198.581414189 9.79D-01 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.005189
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.614875653 1.96D-01 -3.35D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002426
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.616840547 5.17D-02 -1.96D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003374
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.617041940 1.45D-02 -2.01D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002950
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.617052742 2.34D-03 -1.08D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003088
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.617053020 2.33D-04 -2.78D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003073
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.617053024 3.02D-05 -4.01D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003073
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.617053024 1.68D-06 -6.94D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003073
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.617053024 2.89D-07 -1.71D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.617053023961 2.89D-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 -26.45233028 -1.66088806 -0.63715198 1.47592757 1.53047142
3.79231903 3.90537158 7.61039319
2 B3u -0.76066645 1.28141567 3.86473968
3 B2u -0.76066645 1.28141567 3.86473968
4 B1g 3.90537158
5 B1u -26.45220623 -1.55652562 -0.07861634 1.41242174 2.10971425
3.90925768 4.24680908 7.79310307
6 B2g -0.70251589 1.48640225 3.93252406
7 B3g -0.70251589 1.48640225 3.93252406
8 Au 3.90925768
E(LUMO) : -0.07861634 au (symmetry 5)
- E(HOMO) : -0.63715198 au (symmetry 1)
------------------------------------------
gap : 0.55853564 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.029 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.617053023961
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -223.162507569415
@ Final gradient norm: 0.000000288668
Date and time (Linux) : Wed Oct 9 10:03:57 2019
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7073 0.0005 0.0079 0.3550 0.0967 -0.0243 -0.0000
2 F :s 0.0014 0.6945 0.1225 1.6123 0.3689 -0.1026 -0.0000
3 F :s 0.0001 -0.0089 -0.0115 -1.9886 -0.6088 0.1261 0.0000
4 F :pz -0.0006 -0.0343 0.6179 -0.2479 0.9839 0.0383 0.0000
5 F :pz 0.0003 -0.0014 0.0421 0.1688 -1.0831 -0.0742 -0.0000
6 F :dxx -0.0004 -0.0015 0.0036 0.0912 0.0273 0.1998 0.3535
7 F :dyy -0.0004 -0.0015 0.0036 0.0912 0.0273 0.1998 -0.3535
8 F :dzz -0.0006 0.0005 -0.0061 0.0741 0.0315 -0.4109 -0.0000
Orbital 8
1 F :s 0.3968
2 F :s 2.8765
3 F :s -0.9070
4 F :pz 0.0204
6 F :dxx -0.5608
7 F :dyy -0.5608
8 F :dzz -0.5754
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6968 -0.9309 -0.0341
2 F :px -0.0067 1.1080 0.0577
3 F :dxz -0.0040 -0.0151 0.7066
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6968 -0.9309 -0.0341
2 F :py -0.0067 1.1080 0.0577
3 F :dyz -0.0040 -0.0151 0.7066
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7071
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 0.0030 -0.0037 -0.1761 0.4130 0.0000 -0.1467
2 F :s 0.0017 0.7329 -0.1304 -0.8350 1.6609 0.0000 -0.6415
3 F :s -0.0006 -0.0070 -0.0214 0.9357 -2.4282 -0.0000 0.7815
4 F :pz -0.0005 0.0461 0.7068 -0.8132 -0.5137 0.0000 0.1946
5 F :pz 0.0008 -0.0066 0.1173 1.1463 1.0604 0.0000 -0.4568
6 F :dxx -0.0003 -0.0004 -0.0016 -0.0472 0.0584 0.3536 -0.1948
7 F :dyy -0.0003 -0.0004 -0.0016 -0.0472 0.0584 -0.3536 -0.1948
8 F :dzz -0.0006 -0.0024 0.0020 -0.0351 0.1607 -0.0000 0.4199
Orbital 8
1 F :s 0.3265
2 F :s 2.6626
3 F :s -0.4431
4 F :pz 0.0777
5 F :pz -0.2668
6 F :dxx -0.6152
7 F :dyy -0.6152
8 F :dzz -0.5378
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7307 -0.9323 0.0549
2 F :px -0.0088 1.2542 -0.0889
3 F :dxz -0.0003 0.0235 0.7081
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7307 -0.9323 0.0549
2 F :py -0.0088 1.2542 -0.0889
3 F :dyz -0.0003 0.0235 0.7081
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7072
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 10:03:57 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4523
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4522
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 : -199.0545884342585907
Iter. 1: Coupled cluster CC2 energy : -199.0546446318586788
Iter. 2: Coupled cluster CC2 energy : -199.0635971304004386
Iter. 3: Coupled cluster CC2 energy : -199.0661580787023581
Iter. 4: Coupled cluster CC2 energy : -199.0661567417844537
Iter. 5: Coupled cluster CC2 energy : -199.0661642168795709
Iter. 6: Coupled cluster CC2 energy : -199.0661649728151019
Iter. 7: Coupled cluster CC2 energy : -199.0661653845137948
Iter. 8: Coupled cluster CC2 energy : -199.0661652999519902
Iter. 9: Coupled cluster CC2 energy : -199.0661652937685631
CC2 energy converged to within 0.10D-07 is -199.066165293769
Final 2-norm of the CC vector function: 5.68790090D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6170530240
Total MP2 energy: -199.0545884343
Total CC2 energy: -199.0661652938
+--------------------------------------------+
! 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.798
Start vector guessed from diagonal
... selected element no.415
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 0.8978673645 24.4322138239
2 1.1080678931 30.1520611711
3 1.2472806475 33.9402329157
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.168297929307045
@@ 1 2 -197.958097400622961
@@ 1 3 -197.818884646307112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1541 %
Double Excitation Contribution : 24.8459 %
||T1||/||T2|| : 1.7392
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 | | -0.853564 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.239731 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.407457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.173383
Printed all double excitations greater than 0.099691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.6136 %
Double Excitation Contribution : 55.3864 %
||T1||/||T2|| : 0.8975
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 | | 0.210465 |
| 1 1 | 2 2 | 7 | | -0.256705 |
| 5 5 | 1 1 | 15 | | -0.573481 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.208784 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.702886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.133587
Printed all double excitations greater than 0.148844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2583 %
Double Excitation Contribution : 99.7417 %
||T1||/||T2|| : 0.0509
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 | | 0.035363 |
| 7 7 | 1 1 | 23 | | -0.035363 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.706135 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.706135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.010164
Printed all double excitations greater than 0.199742
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8449691595 22.9927804451
2 1.3265740147 36.0979151975
3 1.3871966881 37.7475420537
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.221196134256161
@@ 1 2 -197.739591279048170
@@ 1 3 -197.678968605704085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5139 %
Double Excitation Contribution (+/-): 0.2368 % / 1.2493 %
||T1||/||T2|| : 8.1419
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 | | 0.986370 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.076399 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | 0.027907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5906 %
Double Excitation Contribution (+/-): 0.5570 % / 0.8524 %
||T1||/||T2|| : 8.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.647940 |
| 3 3 | 1 1 | 13 | | 0.647940 |
| 6 6 | 1 1 | 21 | | 0.239246 |
| 7 7 | 1 1 | 23 | | 0.239246 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.042130 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.042130 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.055033 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.055033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1043 %
Double Excitation Contribution (+/-): 1.2372 % / 1.6585 %
||T1||/||T2|| : 5.7908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.691057 |
| 3 3 | 1 1 | 13 | | 0.691057 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.064265 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.064265 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.036701 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.038125 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.036701 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.038125 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.070766 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.070766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034034
*******************************************************************************
--------------------------
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.791
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0791157044 2.1528478294
2 1.2406253720 33.7591336569
3 1.4708819345 40.0247334460
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.987049589372162
@@ 2 2 -197.825539921812293
@@ 2 3 -197.595283359311395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6960 %
Double Excitation Contribution : 7.3040 %
||T1||/||T2|| : 3.5625
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 | | 0.960405 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.230445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192558
Printed all double excitations greater than 0.054052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9857 %
Double Excitation Contribution : 82.0143 %
||T1||/||T2|| : 0.4683
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 | | 0.209438 |
| 1 2 | 2 1 | 6 | | -0.290434 |
| 5 6 | 1 1 | 13 | | -0.203598 |
| 5 6 | 2 1 | 14 | | 0.096566 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.903615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.084819
Printed all double excitations greater than 0.181123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6076 %
Double Excitation Contribution : 11.3924 %
||T1||/||T2|| : 2.7889
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 | | 0.932958 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.211120 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.070694 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | 0.173302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.188263
Printed all double excitations greater than 0.067505
*******************************************************************************
--------------------------
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. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0428026428 1.1647191574
2 1.2159839613 33.0886067629
3 1.4436433976 39.2835351542
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.023362651005868
@@ 2 2 -197.850181332512136
@@ 2 3 -197.622521896171378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2798 %
Double Excitation Contribution (+/-): 0.2719 % / 1.4483 %
||T1||/||T2|| : 7.5587
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 | | 0.987780 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027572 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.096607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.3598 %
Double Excitation Contribution (+/-): 0.1684 % / 53.4718 %
||T1||/||T2|| : 0.9297
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 | | -0.370225 |
| 1 2 | 2 1 | 6 | | 0.485638 |
| 5 6 | 1 1 | 13 | | 0.255524 |
| 5 6 | 2 1 | 14 | | -0.148371 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.729176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.136176
Printed all double excitations greater than 0.146479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6957 %
Double Excitation Contribution (+/-): 1.2138 % / 2.0905 %
||T1||/||T2|| : 5.4096
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 | | 0.950549 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 2 1 1 | 10 16 | (+) 295 | -0.046417 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.082871 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.088135 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.071162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036355
*******************************************************************************
--------------------------
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.816
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0791157044 2.1528478294
2 1.2406253720 33.7591336569
3 1.4708819345 40.0247334460
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.987049589372162
@@ 3 2 -197.825539921812293
@@ 3 3 -197.595283359311395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6960 %
Double Excitation Contribution : 7.3040 %
||T1||/||T2|| : 3.5625
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 | | 0.960405 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.230445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192558
Printed all double excitations greater than 0.054052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9857 %
Double Excitation Contribution : 82.0143 %
||T1||/||T2|| : 0.4683
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 | | 0.209438 |
| 1 3 | 2 1 | 7 | | -0.290434 |
| 5 7 | 1 1 | 14 | | -0.203598 |
| 5 7 | 2 1 | 15 | | 0.096566 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.903615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.084819
Printed all double excitations greater than 0.181123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6076 %
Double Excitation Contribution : 11.3924 %
||T1||/||T2|| : 2.7889
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 | | 0.932958 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.211120 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | 0.173302 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.070694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.188263
Printed all double excitations greater than 0.067505
*******************************************************************************
--------------------------
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. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0428026428 1.1647191574
2 1.2159839613 33.0886067629
3 1.4436433976 39.2835351542
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.023362651005897
@@ 3 2 -197.850181332512136
@@ 3 3 -197.622521896171378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2798 %
Double Excitation Contribution (+/-): 0.2719 % / 1.4483 %
||T1||/||T2|| : 7.5587
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 | | 0.987780 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.096607 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.3598 %
Double Excitation Contribution (+/-): 0.1684 % / 53.4718 %
||T1||/||T2|| : 0.9297
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 | | -0.370225 |
| 1 3 | 2 1 | 7 | | 0.485638 |
| 5 7 | 1 1 | 14 | | 0.255524 |
| 5 7 | 2 1 | 15 | | -0.148371 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.729176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.136176
Printed all double excitations greater than 0.146479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6957 %
Double Excitation Contribution (+/-): 1.2138 % / 2.0905 %
||T1||/||T2|| : 5.4096
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 | | 0.950549 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 3 1 1 | 15 17 | (+) 319 | -0.046417 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.082871 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.088135 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.071162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036355
*******************************************************************************
--------------------------
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.271
Start vector guessed from diagonal
... selected element no.736
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2472806459 33.9402328732
2 1.3617758328 37.0558053930
3 1.4163276321 38.5402353643
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.818884647869254
@@ 4 2 -197.704389461012966
@@ 4 3 -197.649837661665998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.9402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1293 %
Double Excitation Contribution : 99.8707 %
||T1||/||T2|| : 0.0360
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 | | 0.025023 |
| 7 6 | 1 1 | 8 | | 0.025023 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.999311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.007192
Printed all double excitations greater than 0.199871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2776 %
Double Excitation Contribution : 96.7224 %
||T1||/||T2|| : 0.1841
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 | | 0.127689 |
| 3 2 | 1 1 | 3 | | 0.127698 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.981903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.036208
Printed all double excitations greater than 0.196695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6179 %
Double Excitation Contribution : 9.3821 %
||T1||/||T2|| : 3.1078
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 | | -0.671227 |
| 3 2 | 1 1 | 3 | | 0.671023 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.101377 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.101411 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.164317 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.164360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190387
Printed all double excitations greater than 0.061260
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2472728061 33.9400195420
2 1.3615386829 37.0493522167
3 1.3871966535 37.7475411127
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.818892487648355
@@ 4 2 -197.704626610885640
@@ 4 3 -197.678968640286456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5341 %
Double Excitation Contribution (+/-): 0.0061 % / 99.4598 %
||T1||/||T2|| : 0.0733
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 | | -0.050862 |
| 7 6 | 1 1 | 8 | | 0.050859 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.997255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.014617
Printed all double excitations greater than 0.199465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1341 %
Double Excitation Contribution (+/-): 0.2356 % / 85.6304 %
||T1||/||T2|| : 0.4057
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 | | -0.265641 |
| 3 2 | 1 1 | 3 | | 0.265656 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.923678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.075191
Printed all double excitations greater than 0.185328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1041 %
Double Excitation Contribution (+/-): 1.2373 % / 1.6586 %
||T1||/||T2|| : 5.7906
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 | | 0.691066 |
| 3 2 | 1 1 | 3 | | 0.691052 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.064266 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.064270 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.036706 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.038129 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.036707 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.038129 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.070767 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.070765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034035
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no.714
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 0.4868723022 13.2484692762
2 1.0044613176 27.3327828379
3 1.3046694387 35.5018613635
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.579292991573567
@@ 5 2 -198.061703976146447
@@ 5 3 -197.761495855068375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0198 %
Double Excitation Contribution : 2.9802 %
||T1||/||T2|| : 5.7057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.960725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.058001 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.066114 |
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.061795 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.042604 |
| 3 1 7 1 | 2 2 1 2 | 25 7 | 175 | 0.040224 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.050353 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.050353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9489 %
Double Excitation Contribution : 15.0511 %
||T1||/||T2|| : 2.3757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.913646 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.333290 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.081166 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.081166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.184335
Printed all double excitations greater than 0.077592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3575 %
Double Excitation Contribution : 98.6425 %
||T1||/||T2|| : 0.1173
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 | | 0.080543 |
| 3 7 | 1 1 | 24 | | -0.080543 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.702048 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.702048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.023302
Printed all double excitations greater than 0.198638
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no.***
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 0.0747162684 2.0331330863
2 0.9399089943 25.5762247663
3 1.2835017879 34.9258602846
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.991449025362300
@@ 5 2 -198.126256299470214
@@ 5 3 -197.782663505874467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6277 %
Double Excitation Contribution (+/-): 0.0912 % / 0.2811 %
||T1||/||T2|| : 16.3589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.994274 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012675 |
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | -0.022379 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.012577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4351 %
Double Excitation Contribution (+/-): 0.2331 % / 1.3318 %
||T1||/||T2|| : 7.9312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.985090 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.080942 |
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.025716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4017 %
Double Excitation Contribution (+/-): 0.7544 % / 2.8439 %
||T1||/||T2|| : 5.1760
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 | | 0.666727 |
| 3 7 | 1 1 | 24 | | 0.666727 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.055981 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.055981 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.047691 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.095676 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.047691 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.095676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037939
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no.146
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1295483790 3.5251907140
2 1.1905557539 32.3966700439
3 1.5147242065 41.2177423557
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.936616914795280
@@ 6 2 -197.875609539826399
@@ 6 3 -197.551441087250140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3302 %
Double Excitation Contribution : 8.6698 %
||T1||/||T2|| : 3.2457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.953484 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.256211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.191134
Printed all double excitations greater than 0.058889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8436 %
Double Excitation Contribution : 81.1564 %
||T1||/||T2|| : 0.4819
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 | | 0.210698 |
| 1 6 | 2 1 | 15 | | -0.293019 |
| 5 2 | 1 1 | 5 | | -0.228101 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.898906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.086819
Printed all double excitations greater than 0.180174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8789 %
Double Excitation Contribution : 15.1211 %
||T1||/||T2|| : 2.3692
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 | | 0.277166 |
| 5 2 | 2 1 | 6 | | 0.868418 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.259355 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.082153 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.198441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.184259
Printed all double excitations greater than 0.077772
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1022986857 2.7836888399
2 1.1627446644 31.6398918014
3 1.4939850990 40.6534025323
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.963866608100602
@@ 6 2 -197.903420629355196
@@ 6 3 -197.572180194788700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0757 %
Double Excitation Contribution (+/-): 0.2593 % / 1.6650 %
||T1||/||T2|| : 7.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.986961 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.106588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0872 %
Double Excitation Contribution (+/-): 0.1588 % / 53.7540 %
||T1||/||T2|| : 0.9246
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 | | 0.365150 |
| 1 6 | 2 1 | 15 | | -0.482039 |
| 5 2 | 1 1 | 5 | | -0.282928 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.731220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.135775
Printed all double excitations greater than 0.146851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2032 %
Double Excitation Contribution (+/-): 0.9672 % / 1.8296 %
||T1||/||T2|| : 5.8954
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 | | -0.395285 |
| 5 2 | 2 1 | 6 | | 0.893105 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.071569 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.080230 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.066804 |
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.043666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033447
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no.147
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1295483790 3.5251907140
2 1.1905557539 32.3966700439
3 1.5147242065 41.2177423557
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.936616914795280
@@ 7 2 -197.875609539826399
@@ 7 3 -197.551441087250140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3302 %
Double Excitation Contribution : 8.6698 %
||T1||/||T2|| : 3.2457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.953484 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.256211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.191134
Printed all double excitations greater than 0.058889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8436 %
Double Excitation Contribution : 81.1564 %
||T1||/||T2|| : 0.4819
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 | | 0.210698 |
| 1 7 | 2 1 | 16 | | -0.293019 |
| 5 3 | 1 1 | 6 | | -0.228101 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.898906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.086819
Printed all double excitations greater than 0.180174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8789 %
Double Excitation Contribution : 15.1211 %
||T1||/||T2|| : 2.3692
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 | | 0.277166 |
| 5 3 | 2 1 | 7 | | 0.868418 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.082153 |
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.198441 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.259355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.184259
Printed all double excitations greater than 0.077772
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1022986857 2.7836888399
2 1.1627446644 31.6398918014
3 1.4939850990 40.6534025323
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.963866608100631
@@ 7 2 -197.903420629355224
@@ 7 3 -197.572180194788700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0757 %
Double Excitation Contribution (+/-): 0.2593 % / 1.6650 %
||T1||/||T2|| : 7.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.986961 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.106588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0872 %
Double Excitation Contribution (+/-): 0.1588 % / 53.7540 %
||T1||/||T2|| : 0.9246
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 | | 0.365150 |
| 1 7 | 2 1 | 16 | | -0.482039 |
| 5 3 | 1 1 | 6 | | -0.282928 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.731220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.135775
Printed all double excitations greater than 0.146851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2032 %
Double Excitation Contribution (+/-): 0.9672 % / 1.8296 %
||T1||/||T2|| : 5.8954
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 | | -0.395285 |
| 5 3 | 2 1 | 7 | | 0.893105 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.066804 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.071569 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.080230 |
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.043666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033447
*******************************************************************************
--------------------------
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.755
Start vector guessed from diagonal
... selected element no.376
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3045487153 35.4985763128
2 1.3046695975 35.5018656857
3 1.3693544369 37.2620297009
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.761616578462480
@@ 8 2 -197.761495696229588
@@ 8 3 -197.696810856912123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6712 %
Double Excitation Contribution : 98.3288 %
||T1||/||T2|| : 0.1304
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 | | -0.089611 |
| 3 6 | 1 1 | 8 | | 0.089618 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700556 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.025855
Printed all double excitations greater than 0.198322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3570 %
Double Excitation Contribution : 98.6430 %
||T1||/||T2|| : 0.1173
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 | | 0.080526 |
| 3 6 | 1 1 | 8 | | 0.080529 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702038 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.023298
Printed all double excitations greater than 0.198638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6229 %
Double Excitation Contribution : 9.3771 %
||T1||/||T2|| : 3.1087
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 | | -0.673085 |
| 3 6 | 1 1 | 8 | | 0.673042 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.094592 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.143608 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.143617 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.094582 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.093166 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.093161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.190392
Printed all double excitations greater than 0.061244
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3039031365 35.4810092200
2 1.3045356398 35.4982205092
3 1.3396076508 36.4525784755
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.762262157263365
@@ 8 2 -197.761629654004622
@@ 8 3 -197.726557643004469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2698 %
Double Excitation Contribution (+/-): 0.2435 % / 83.4867 %
||T1||/||T2|| : 0.4408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.284983 |
| 3 6 | 1 1 | 8 | | 0.284963 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.644885 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.644836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.080672
Printed all double excitations greater than 0.183008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3541 %
Double Excitation Contribution (+/-): 0.0574 % / 93.5885 %
||T1||/||T2|| : 0.2605
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 | | -0.174244 |
| 3 6 | 1 1 | 8 | | 0.174266 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.683736 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.683810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.050415
Printed all double excitations greater than 0.193542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0622 %
Double Excitation Contribution (+/-): 1.1556 % / 2.7821 %
||T1||/||T2|| : 4.9391
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 | | 0.688953 |
| 3 6 | 1 1 | 8 | | 0.688897 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.065340 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.065350 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.059917 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.079142 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.059929 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.079135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039688
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 : -199.0661652937685631
Iter. 1: Coupled cluster CCSD energy : -199.0464273828634134
Iter. 2: Coupled cluster CCSD energy : -199.0563827790942071
Iter. 3: Coupled cluster CCSD energy : -199.0662514490291812
Iter. 4: Coupled cluster CCSD energy : -199.0672341827266507
Iter. 5: Coupled cluster CCSD energy : -199.0674462725894784
Iter. 6: Coupled cluster CCSD energy : -199.0674129529267873
Iter. 7: Coupled cluster CCSD energy : -199.0674394916428867
Iter. 8: Coupled cluster CCSD energy : -199.0674167325311998
Iter. 9: Coupled cluster CCSD energy : -199.0674124003916745
Iter. 10: Coupled cluster CCSD energy : -199.0674138153003412
Iter. 11: Coupled cluster CCSD energy : -199.0674122777840296
Iter. 12: Coupled cluster CCSD energy : -199.0674125221154043
Iter. 13: Coupled cluster CCSD energy : -199.0674122231660306
Iter. 14: Coupled cluster CCSD energy : -199.0674123237600668
Iter. 15: Coupled cluster CCSD energy : -199.0674124002456438
Iter. 16: Coupled cluster CCSD energy : -199.0674124667620219
Iter. 17: Coupled cluster CCSD energy : -199.0674124752985676
CCSD energy converged to within 0.10D-07 is -199.067412475299
Final 2-norm of the CC vector function: 4.24081024D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6170530240
Total RSTAR energy: -199.0661652938
Total CCSD energy: -199.0674124753
+--------------------------------------------+
! 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 0.2166979922 5.8966523219
2 0.2190010848 5.9593226608
3 0.6189348750 16.8420746858
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.850714483147982
@@ 1 2 -198.848411390502037
@@ 1 3 -198.448477600254620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0313 %
Double Excitation Contribution : 99.9687 %
||T1||/||T2|| : 0.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.007738 |
| 3 3 | 1 1 | 13 | | 0.007738 |
| 6 6 | 1 1 | 21 | | 0.008977 |
| 7 7 | 1 1 | 23 | | -0.008977 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.552394 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.552394 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.431446 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.431446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003539
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0538 %
Double Excitation Contribution : 99.9462 %
||T1||/||T2|| : 0.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.007877 |
| 3 3 | 1 1 | 13 | | 0.007877 |
| 5 5 | 1 1 | 15 | | 0.014581 |
| 6 6 | 1 1 | 21 | | -0.009055 |
| 7 7 | 1 1 | 23 | | -0.009055 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.546740 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.546740 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.438269 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.438269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.004639
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5879 %
Double Excitation Contribution : 88.4121 %
||T1||/||T2|| : 0.3620
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 | | -0.100177 |
| 1 1 | 2 2 | 7 | | 0.142619 |
| 5 5 | 1 1 | 15 | | -0.289297 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.882423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.068082
Printed all double excitations greater than 0.188055
--------------------------
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 0.8360168667 22.7491761663
2 1.3231206613 36.0039446708
3 1.3483779952 36.6912316870
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.231395608580556
@@ 1 2 -197.744291813997393
@@ 1 3 -197.719034480123184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1578 %
Double Excitation Contribution (+/-): 0.1061 % / 2.7361 %
||T1||/||T2|| : 5.8467
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 | | 0.979419 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.138091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.0039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0840 %
Double Excitation Contribution (+/-): 0.1971 % / 7.7188 %
||T1||/||T2|| : 3.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.574640 |
| 3 3 | 1 1 | 13 | | 0.574640 |
| 6 6 | 1 1 | 21 | | 0.332117 |
| 7 7 | 1 1 | 23 | | 0.332117 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.074138 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.074138 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.233106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.191921
Printed all double excitations greater than 0.056271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.5565 %
Double Excitation Contribution (+/-): 1.2008 % / 56.2427 %
||T1||/||T2|| : 0.8607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.146902 |
| 1 1 | 1 2 | 6 | | -0.187841 |
| 1 1 | 2 2 | 7 | | 0.200540 |
| 2 2 | 1 1 | 11 | | -0.251795 |
| 3 3 | 1 1 | 13 | | -0.251795 |
| 5 5 | 1 1 | 15 | | 0.395507 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.722928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.130471
Printed all double excitations greater than 0.151583
*******************************************************************************
--------------------------
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 0.0646884939 1.7602634624
2 0.6231103161 16.9556942153
3 1.0846591095 29.5150757655
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.002723981362806
@@ 2 2 -198.444302159244643
@@ 2 3 -197.982753365797493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9188 %
Double Excitation Contribution : 16.0812 %
||T1||/||T2|| : 2.2844
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 | | 0.913892 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.380805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.183214
Printed all double excitations greater than 0.080203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7954 %
Double Excitation Contribution : 84.2046 %
||T1||/||T2|| : 0.4331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.090469 |
| 5 6 | 1 1 | 13 | | -0.378832 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.887220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.079487
Printed all double excitations greater than 0.183526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6021 %
Double Excitation Contribution : 99.3979 %
||T1||/||T2|| : 0.0778
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 | | 0.047479 |
| 1 2 | 2 1 | 6 | | -0.030412 |
| 1 2 | 3 1 | 7 | | -0.016871 |
| 5 6 | 1 1 | 13 | | -0.032552 |
| 5 6 | 3 1 | 15 | | -0.030702 |
| 5 6 | 5 1 | 17 | | -0.020155 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.759498 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.629794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.015519
Printed all double excitations greater than 0.199397
*******************************************************************************
--------------------------
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 0.0377754046 1.0279210473
2 0.5457327524 14.8501436023
3 1.0567990550 28.7569651185
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.029637070732349
@@ 2 2 -198.521679722868925
@@ 2 3 -198.010613420290923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7183 %
Double Excitation Contribution (+/-): 0.1064 % / 3.1753 %
||T1||/||T2|| : 5.4288
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 | | 0.979866 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.163950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5074 %
Double Excitation Contribution (+/-): 1.2665 % / 66.2261 %
||T1||/||T2|| : 0.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.163278 |
| 5 6 | 1 1 | 13 | | 0.528393 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.789710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.114030
Printed all double excitations greater than 0.164308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8062 %
Double Excitation Contribution (+/-): 0.3583 % / 97.8356 %
||T1||/||T2|| : 0.1356
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 | | -0.076880 |
| 1 2 | 2 1 | 6 | | 0.050275 |
| 1 2 | 3 1 | 7 | | 0.027723 |
| 5 6 | 1 1 | 13 | | 0.049431 |
| 5 6 | 3 1 | 15 | | 0.064119 |
| 5 6 | 5 1 | 17 | | 0.043098 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.816661 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.541785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.026879
Printed all double excitations greater than 0.198186
*******************************************************************************
--------------------------
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 0.0646884939 1.7602634624
2 0.6231103161 16.9556942153
3 1.0846591095 29.5150757655
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.002723981362806
@@ 3 2 -198.444302159244643
@@ 3 3 -197.982753365797521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9188 %
Double Excitation Contribution : 16.0812 %
||T1||/||T2|| : 2.2844
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 | | 0.913892 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.380805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.183214
Printed all double excitations greater than 0.080203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7954 %
Double Excitation Contribution : 84.2046 %
||T1||/||T2|| : 0.4331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.090469 |
| 5 7 | 1 1 | 14 | | -0.378832 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.887220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.079487
Printed all double excitations greater than 0.183526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6021 %
Double Excitation Contribution : 99.3979 %
||T1||/||T2|| : 0.0778
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 | | 0.047479 |
| 1 3 | 2 1 | 7 | | -0.030412 |
| 1 3 | 3 1 | 8 | | -0.016871 |
| 5 7 | 1 1 | 14 | | -0.032552 |
| 5 7 | 3 1 | 16 | | -0.030702 |
| 5 7 | 5 1 | 18 | | -0.020155 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.759498 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.629794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.015519
Printed all double excitations greater than 0.199397
*******************************************************************************
--------------------------
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 0.0377754046 1.0279210473
2 0.5457327524 14.8501436023
3 1.0567990550 28.7569651185
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.029637070732349
@@ 3 2 -198.521679722868925
@@ 3 3 -198.010613420290923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7183 %
Double Excitation Contribution (+/-): 0.1064 % / 3.1753 %
||T1||/||T2|| : 5.4288
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 | | 0.979866 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.163950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.196691
Printed all double excitations greater than 0.036231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5074 %
Double Excitation Contribution (+/-): 1.2665 % / 66.2261 %
||T1||/||T2|| : 0.6940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.163278 |
| 5 7 | 1 1 | 14 | | 0.528393 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.789710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.114030
Printed all double excitations greater than 0.164308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8062 %
Double Excitation Contribution (+/-): 0.3583 % / 97.8356 %
||T1||/||T2|| : 0.1356
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 | | -0.076880 |
| 1 3 | 2 1 | 7 | | 0.050275 |
| 1 3 | 3 1 | 8 | | 0.027723 |
| 5 7 | 1 1 | 14 | | 0.049431 |
| 5 7 | 3 1 | 16 | | 0.064119 |
| 5 7 | 5 1 | 18 | | 0.043098 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.816661 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.541785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.026879
Printed all double excitations greater than 0.198186
*******************************************************************************
--------------------------
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 0.2166983275 5.8966614469
2 0.7202375038 19.5986594389
3 1.4565777454 39.6354966614
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.850714147810152
@@ 4 2 -198.347174971478410
@@ 4 3 -197.610834729911375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0158 %
Double Excitation Contribution : 99.9842 %
||T1||/||T2|| : 0.0126
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 | | -0.005493 |
| 3 2 | 1 1 | 3 | | -0.005493 |
| 6 7 | 1 1 | 10 | | 0.006371 |
| 7 6 | 1 1 | 8 | | 0.006371 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.784280 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.612560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.002512
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0718 %
Double Excitation Contribution : 99.9282 %
||T1||/||T2|| : 0.0268
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 | | 0.014755 |
| 3 2 | 1 1 | 3 | | 0.014755 |
| 6 7 | 1 1 | 10 | | 0.011132 |
| 7 6 | 1 1 | 8 | | 0.011132 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.593377 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.765560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.005358
Printed all double excitations greater than 0.199928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6311 %
Double Excitation Contribution : 5.3689 %
||T1||/||T2|| : 4.1983
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 | | -0.656667 |
| 3 2 | 1 1 | 3 | | 0.656624 |
| 6 7 | 1 1 | 10 | | -0.204867 |
| 7 6 | 1 1 | 8 | | 0.204850 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.075339 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.075342 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.116508 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.116514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046342
*******************************************************************************
--------------------------
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 0.2135440755 5.8108298855
2 0.6335764903 17.2404933032
3 1.4035205766 38.1917376574
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.853868399750922
@@ 4 2 -198.433835985026974
@@ 4 3 -197.663891898661859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0614 %
Double Excitation Contribution (+/-): 0.0302 % / 99.9084 %
||T1||/||T2|| : 0.0248
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 | | 0.010120 |
| 3 2 | 1 1 | 3 | | -0.010120 |
| 6 7 | 1 1 | 10 | | -0.013097 |
| 7 6 | 1 1 | 8 | | 0.013097 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.801153 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.589378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.004958
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2544 %
Double Excitation Contribution (+/-): 0.0643 % / 99.6813 %
||T1||/||T2|| : 0.0505
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 | | -0.028101 |
| 3 2 | 1 1 | 3 | | 0.028101 |
| 6 7 | 1 1 | 10 | | -0.020386 |
| 7 6 | 1 1 | 8 | | 0.020386 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.569188 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.782447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.010087
Printed all double excitations greater than 0.199745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0660 %
Double Excitation Contribution (+/-): 0.1370 % / 1.7970 %
||T1||/||T2|| : 7.1209
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 | | 0.637462 |
| 3 2 | 1 1 | 3 | | 0.637462 |
| 6 7 | 1 1 | 10 | | 0.289554 |
| 7 6 | 1 1 | 8 | | 0.289554 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.063640 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.063640 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.036551 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.036551 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.047039 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.047039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027814
*******************************************************************************
--------------------------
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 0.4925822293 13.4038442971
2 0.7121407165 19.3783346486
3 0.7573196844 20.6077169026
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.574830245976557
@@ 5 2 -198.355271758786728
@@ 5 3 -198.310092790874677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1482 %
Double Excitation Contribution : 7.8518 %
||T1||/||T2|| : 3.4258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.932902 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.097819 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.114233 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.073122 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.129563 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.129563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191988
Printed all double excitations greater than 0.056042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0730 %
Double Excitation Contribution : 99.9270 %
||T1||/||T2|| : 0.0270
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 | | 0.014887 |
| 3 7 | 1 1 | 24 | | -0.014887 |
| 6 2 | 1 1 | 13 | | 0.011225 |
| 7 3 | 1 1 | 15 | | -0.011225 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.684659 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.684659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.005403
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8059 %
Double Excitation Contribution : 94.1941 %
||T1||/||T2|| : 0.2483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.196722 |
| 5 1 | 1 2 | 7 | | -0.136368 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.651574 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.651574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.048191
Printed all double excitations greater than 0.194107
*******************************************************************************
--------------------------
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 0.0656818048 1.7872928262
2 0.2250168433 6.1230197758
3 0.9235579999 25.1312915760
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.001730670490275
@@ 5 2 -198.842395632033231
@@ 5 3 -198.143854475377879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6240 %
Double Excitation Contribution (+/-): 0.0847 % / 0.2914 %
||T1||/||T2|| : 16.2771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.994194 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1959 %
Double Excitation Contribution (+/-): 0.0297 % / 99.7744 %
||T1||/||T2|| : 0.0443
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 | | -0.013560 |
| 3 7 | 1 1 | 24 | | -0.013560 |
| 5 1 | 1 1 | 1 | | -0.011559 |
| 5 1 | 1 2 | 7 | | -0.034139 |
| 6 2 | 1 1 | 13 | | 0.010447 |
| 7 3 | 1 1 | 15 | | 0.010447 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.703170 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.703170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.008852
Printed all double excitations greater than 0.199804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7863 %
Double Excitation Contribution (+/-): 0.0957 % / 4.1180 %
||T1||/||T2|| : 4.7678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.971841 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.181606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041055
*******************************************************************************
--------------------------
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 0.0983539147 2.6763461620
2 0.5865067013 15.9596591896
3 1.0698535829 29.1121968919
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.969058560579441
@@ 6 2 -198.480905774041588
@@ 6 3 -197.997558892426753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2591 %
Double Excitation Contribution : 22.7409 %
||T1||/||T2|| : 1.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.877028 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.459985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.175794
Printed all double excitations greater than 0.095375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0348 %
Double Excitation Contribution : 76.9652 %
||T1||/||T2|| : 0.5471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.464038 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.847091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.095989
Printed all double excitations greater than 0.175460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6124 %
Double Excitation Contribution : 99.3876 %
||T1||/||T2|| : 0.0785
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 | | 0.053529 |
| 1 6 | 2 1 | 15 | | -0.031000 |
| 1 6 | 3 1 | 16 | | -0.019542 |
| 5 2 | 1 1 | 5 | | -0.028562 |
| 5 2 | 3 1 | 7 | | -0.026092 |
| 5 2 | 5 1 | 9 | | -0.018050 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.694981 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.704286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.015651
Printed all double excitations greater than 0.199387
*******************************************************************************
--------------------------
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 0.0871916295 2.3726049298
2 0.5002612031 13.6127998029
3 1.0867040374 29.5707210838
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.980220845813761
@@ 6 2 -198.567151272197066
@@ 6 3 -197.980708437912853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0657 %
Double Excitation Contribution (+/-): 0.0892 % / 4.8451 %
||T1||/||T2|| : 4.3893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.971865 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.209780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7325 %
Double Excitation Contribution (+/-): 0.9644 % / 54.3031 %
||T1||/||T2|| : 0.8997
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 | | -0.162428 |
| 5 2 | 1 1 | 5 | | -0.634490 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.712803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.133765
Printed all double excitations greater than 0.148684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3623 %
Double Excitation Contribution (+/-): 0.3878 % / 97.2500 %
||T1||/||T2|| : 0.1555
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 | | 0.113241 |
| 1 6 | 2 1 | 15 | | -0.063750 |
| 1 6 | 3 1 | 16 | | -0.037609 |
| 5 2 | 3 1 | 7 | | -0.051852 |
| 5 2 | 5 1 | 9 | | -0.037504 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.677808 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.705711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.030739
Printed all double excitations greater than 0.197624
*******************************************************************************
--------------------------
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 0.0983539147 2.6763461620
2 0.5865067013 15.9596591896
3 1.0698535829 29.1121968919
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.969058560579441
@@ 7 2 -198.480905774041588
@@ 7 3 -197.997558892426753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2591 %
Double Excitation Contribution : 22.7409 %
||T1||/||T2|| : 1.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.877028 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.459985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.175794
Printed all double excitations greater than 0.095375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0348 %
Double Excitation Contribution : 76.9652 %
||T1||/||T2|| : 0.5471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.464038 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.847091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.095989
Printed all double excitations greater than 0.175460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6124 %
Double Excitation Contribution : 99.3876 %
||T1||/||T2|| : 0.0785
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 | | 0.053529 |
| 1 7 | 2 1 | 16 | | -0.031000 |
| 1 7 | 3 1 | 17 | | -0.019542 |
| 5 3 | 1 1 | 6 | | -0.028562 |
| 5 3 | 3 1 | 8 | | -0.026092 |
| 5 3 | 5 1 | 10 | | -0.018050 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.694981 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.704286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.015651
Printed all double excitations greater than 0.199387
*******************************************************************************
--------------------------
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 0.0871916295 2.3726049298
2 0.5002612031 13.6127998029
3 1.0867040374 29.5707210838
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.980220845813761
@@ 7 2 -198.567151272197066
@@ 7 3 -197.980708437912853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0657 %
Double Excitation Contribution (+/-): 0.0892 % / 4.8451 %
||T1||/||T2|| : 4.3893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.971865 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.209780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7325 %
Double Excitation Contribution (+/-): 0.9644 % / 54.3031 %
||T1||/||T2|| : 0.8997
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 | | -0.162428 |
| 5 3 | 1 1 | 6 | | -0.634490 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.712803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.133765
Printed all double excitations greater than 0.148684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3623 %
Double Excitation Contribution (+/-): 0.3878 % / 97.2500 %
||T1||/||T2|| : 0.1555
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 | | 0.113241 |
| 1 7 | 2 1 | 16 | | -0.063750 |
| 1 7 | 3 1 | 17 | | -0.037609 |
| 5 3 | 3 1 | 8 | | -0.051852 |
| 5 3 | 5 1 | 10 | | -0.037504 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.677808 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.705711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.030739
Printed all double excitations greater than 0.197624
*******************************************************************************
--------------------------
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 0.2224910467 6.0542893560
2 0.7121407165 19.3783346489
3 1.4095100292 38.3547189529
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.844921428564589
@@ 8 2 -198.355271758774734
@@ 8 3 -197.657902446077401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0167 %
Double Excitation Contribution : 99.9833 %
||T1||/||T2|| : 0.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.006940 |
| 3 6 | 1 1 | 8 | | 0.006940 |
| 6 3 | 1 1 | 5 | | 0.005212 |
| 7 2 | 1 1 | 3 | | -0.005212 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703934 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.002583
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0730 %
Double Excitation Contribution : 99.9270 %
||T1||/||T2|| : 0.0270
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 | | 0.014887 |
| 3 6 | 1 1 | 8 | | 0.014887 |
| 6 3 | 1 1 | 5 | | 0.011225 |
| 7 2 | 1 1 | 3 | | 0.011225 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.684659 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.684659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.005403
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5442 %
Double Excitation Contribution : 4.4558 %
||T1||/||T2|| : 4.6306
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 | | -0.676332 |
| 3 6 | 1 1 | 8 | | 0.676323 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.104125 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.104126 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.052613 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.052613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195493
Printed all double excitations greater than 0.042217
*******************************************************************************
--------------------------
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 0.2239877273 6.0950161046
2 0.6234429015 16.9647443264
3 1.3636904760 37.1079054867
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.843424748045152
@@ 8 2 -198.443969573772591
@@ 8 3 -197.703721999267430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0657 %
Double Excitation Contribution (+/-): 0.0296 % / 99.9046 %
||T1||/||T2|| : 0.0256
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 | | 0.013729 |
| 3 6 | 1 1 | 8 | | 0.013729 |
| 6 3 | 1 1 | 5 | | -0.010353 |
| 7 2 | 1 1 | 3 | | -0.010353 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703663 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.005128
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2548 %
Double Excitation Contribution (+/-): 0.0650 % / 99.6803 %
||T1||/||T2|| : 0.0505
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 | | -0.027623 |
| 3 6 | 1 1 | 8 | | 0.027623 |
| 6 3 | 1 1 | 5 | | -0.021065 |
| 7 2 | 1 1 | 3 | | 0.021065 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.683801 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.683801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.010095
Printed all double excitations greater than 0.199745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5143 %
Double Excitation Contribution (+/-): 0.2076 % / 1.2781 %
||T1||/||T2|| : 8.1429
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 | | 0.669787 |
| 3 6 | 1 1 | 8 | | 0.669832 |
| 6 3 | 1 1 | 5 | | 0.209290 |
| 7 2 | 1 1 | 3 | | 0.209294 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.046404 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.046396 |
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.027956 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.042044 |
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.027957 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.042041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
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 : -199.0674124752985676
Iter. 1: Coupled cluster CC3 energy : -199.0840786819751429
Iter. 2: Coupled cluster CC3 energy : -199.0825157566314090
Iter. 3: Coupled cluster CC3 energy : -199.0857709676083118
Iter. 4: Coupled cluster CC3 energy : -199.0859637299556653
Iter. 5: Coupled cluster CC3 energy : -199.0859147861341967
Iter. 6: Coupled cluster CC3 energy : -199.0859707771879528
Iter. 7: Coupled cluster CC3 energy : -199.0859369049130407
Iter. 8: Coupled cluster CC3 energy : -199.0859600796136135
Iter. 9: Coupled cluster CC3 energy : -199.0859553833785469
Iter. 10: Coupled cluster CC3 energy : -199.0859556440213680
Iter. 11: Coupled cluster CC3 energy : -199.0859544367394562
Iter. 12: Coupled cluster CC3 energy : -199.0859547528399958
Iter. 13: Coupled cluster CC3 energy : -199.0859546898072097
Iter. 14: Coupled cluster CC3 energy : -199.0859546354127190
Iter. 15: Coupled cluster CC3 energy : -199.0859546898503538
Iter. 16: Coupled cluster CC3 energy : -199.0859547543800261
Iter. 17: Coupled cluster CC3 energy : -199.0859547620912622
CC3 energy converged to within 0.10D-07 is -199.085954762091
Final 2-norm of the CC vector function: 5.03188238D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6170530240
Total RSTAR energy: -199.0674124753
Total CC3 energy: -199.0859547621
+--------------------------------------------+
! 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= 0.618935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1170135276 3.1841000573
2 0.1206081644 3.2819151011
3 0.5255295092 14.3003853875
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.968941234492604
@@ 1 2 -198.965346597664706
@@ 1 3 -198.560425252928582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0242 %
Double Excitation Contribution : 99.9758 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006552 |
| 3 3 | 1 1 | 13 | | 0.006552 |
| 6 6 | 1 1 | 21 | | 0.007883 |
| 6 6 | 2 1 | 22 | | 0.003397 |
| 7 7 | 1 1 | 23 | | -0.007883 |
| 7 7 | 2 1 | 24 | | -0.003397 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.564515 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.564515 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.415561 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.415561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003111
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0414 %
Double Excitation Contribution : 99.9586 %
||T1||/||T2|| : 0.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006712 |
| 3 3 | 1 1 | 13 | | 0.006712 |
| 5 5 | 1 1 | 15 | | 0.012624 |
| 6 6 | 1 1 | 21 | | -0.008002 |
| 7 7 | 1 1 | 23 | | -0.008002 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.553038 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.553038 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.430301 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.430301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.004070
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8046 %
Double Excitation Contribution : 93.1954 %
||T1||/||T2|| : 0.2702
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 | | -0.077643 |
| 1 1 | 2 2 | 7 | | 0.107377 |
| 5 5 | 1 1 | 15 | | -0.220590 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.219218 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.219218 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.771311 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.310139 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.310139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.052171
Printed all double excitations greater than 0.193076
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119017 3.238608
2 0.122565 3.335176
3 0.528435 14.379452
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118956 3.236957
2 0.122506 3.333553
3 0.528351 14.377168
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.557603528011271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0244 %
Double Excitation Contribution : 99.9756 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006588 |
| 3 3 | 1 1 | 13 | | 0.006588 |
| 6 6 | 1 1 | 21 | | 0.007921 |
| 6 6 | 2 1 | 22 | | 0.003392 |
| 7 7 | 1 1 | 23 | | -0.007921 |
| 7 7 | 2 1 | 24 | | -0.003392 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.564008 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.564008 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.416239 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.416239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003125
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0416 %
Double Excitation Contribution : 99.9584 %
||T1||/||T2|| : 0.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006742 |
| 3 3 | 1 1 | 13 | | 0.006742 |
| 5 5 | 1 1 | 15 | | 0.012627 |
| 6 6 | 1 1 | 21 | | -0.008028 |
| 7 7 | 1 1 | 23 | | -0.008028 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.552758 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.552758 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.430659 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.430659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.004078
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9322 %
Double Excitation Contribution : 93.0678 %
||T1||/||T2|| : 0.2729
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 | | -0.078592 |
| 1 1 | 2 2 | 7 | | 0.108759 |
| 5 5 | 1 1 | 15 | | -0.222446 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.214481 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.214481 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.778187 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.303818 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.303818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.052658
Printed all double excitations greater than 0.192943
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126823 3.451038
2 0.130215 3.543336
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126686 3.447304
2 0.130080 3.539667
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126688 3.447369
2 0.130083 3.539732
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.955872014385989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006699 |
| 3 3 | 1 1 | 13 | | 0.006699 |
| 6 6 | 1 1 | 21 | | 0.008018 |
| 6 6 | 2 1 | 22 | | 0.003379 |
| 7 7 | 1 1 | 23 | | -0.008018 |
| 7 7 | 2 1 | 24 | | -0.003379 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.562213 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.562213 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.418631 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.418631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003163
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0423 %
Double Excitation Contribution : 99.9577 %
||T1||/||T2|| : 0.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.006859 |
| 3 3 | 1 1 | 13 | | 0.006859 |
| 5 5 | 1 1 | 15 | | 0.012681 |
| 6 6 | 1 1 | 21 | | -0.008123 |
| 7 7 | 1 1 | 23 | | -0.008123 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.551735 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.551735 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.431957 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.431957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.004115
Printed all double excitations greater than 0.199958
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126749 3.449013
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.959205848596213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.006699 |
| 3 3 | 1 1 | 13 | | 0.006699 |
| 6 6 | 1 1 | 21 | | 0.008018 |
| 6 6 | 2 1 | 22 | | 0.003379 |
| 7 7 | 1 1 | 23 | | -0.008018 |
| 7 7 | 2 1 | 24 | | -0.003379 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.562213 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.562213 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.418631 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.418631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003163
Printed all double excitations greater than 0.199975
--------------------------
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= 1.348378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8342453157 22.7009698122
2 1.2347010796 33.5979254607
3 1.3192185395 35.8977625343
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.251709446343796
@@ 1 2 -197.851253682520337
@@ 1 3 -197.766736222624871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9692 %
Double Excitation Contribution (+/-): 0.1003 % / 3.9306 %
||T1||/||T2|| : 4.8794
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 | | 0.973596 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.173595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9470 %
Double Excitation Contribution (+/-): 1.3725 % / 64.6805 %
||T1||/||T2|| : 0.7169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.133824 |
| 1 1 | 1 2 | 6 | | -0.116823 |
| 5 5 | 1 1 | 15 | | 0.510903 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.781361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.116528
Printed all double excitations greater than 0.162546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7101 %
Double Excitation Contribution (+/-): 0.1960 % / 3.0940 %
||T1||/||T2|| : 5.4218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.592117 |
| 3 3 | 1 1 | 13 | | 0.592117 |
| 6 6 | 1 1 | 21 | | 0.339590 |
| 7 7 | 1 1 | 23 | | 0.339590 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.084065 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.084065 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.072106 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.046089 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.046089 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.048291 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.048291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196683
Printed all double excitations greater than 0.036276
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= 1.319219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834360 22.704098
2 1.235556 33.621199
3 1.319315 35.900392
Converged root to diff. -0.000097 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.766639601199557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9789 %
Double Excitation Contribution (+/-): 0.1003 % / 3.9208 %
||T1||/||T2|| : 4.8856
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 | | 0.973644 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.173335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9419 %
Double Excitation Contribution (+/-): 1.3725 % / 64.6857 %
||T1||/||T2|| : 0.7168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.133972 |
| 1 1 | 1 2 | 6 | | -0.117187 |
| 5 5 | 1 1 | 15 | | 0.510347 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.781299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.116519
Printed all double excitations greater than 0.162552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7151 %
Double Excitation Contribution (+/-): 0.1949 % / 3.0899 %
||T1||/||T2|| : 5.4261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.592074 |
| 3 3 | 1 1 | 13 | | 0.592074 |
| 6 6 | 1 1 | 21 | | 0.339624 |
| 7 7 | 1 1 | 23 | | 0.339624 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.083794 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.083794 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.072829 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.045921 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.045921 |
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.048156 |
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.048156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036248
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.235556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834686 22.712948
2 1.237930 33.685798
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.237930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.834680 22.712793
2 1.237869 33.684142
Converged root to diff. 0.000061 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.848085299611995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0052 %
Double Excitation Contribution (+/-): 0.1003 % / 3.8945 %
||T1||/||T2|| : 4.9023
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 | | 0.973771 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.172650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195964
Printed all double excitations greater than 0.039974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9267 %
Double Excitation Contribution (+/-): 1.3721 % / 64.7012 %
||T1||/||T2|| : 0.7166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.134347 |
| 1 1 | 1 2 | 6 | | -0.118222 |
| 5 5 | 1 1 | 15 | | 0.508748 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.781087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.116493
Printed all double excitations greater than 0.162571
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.834680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.836081 22.750916
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.836081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.836080 22.750881
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.249875249646010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1168 %
Double Excitation Contribution (+/-): 0.1003 % / 3.7828 %
||T1||/||T2|| : 4.9751
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 | | 0.974313 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.169679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039412
*******************************************************************************
--------------------------
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= 1.084659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0541537021 1.4735971935
2 0.5151301226 14.0174036854
3 0.9708944843 26.4193828386
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.031801060019404
@@ 2 2 -198.570824639446840
@@ 2 3 -198.115060277828860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4249 %
Double Excitation Contribution : 23.5751 %
||T1||/||T2|| : 1.8005
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 | | 0.872150 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.468507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.174843
Printed all double excitations greater than 0.097108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6309 %
Double Excitation Contribution : 79.3691 %
||T1||/||T2|| : 0.5098
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 | | -0.442292 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.866315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.090843
Printed all double excitations greater than 0.178179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4658 %
Double Excitation Contribution : 99.5342 %
||T1||/||T2|| : 0.0684
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 | | 0.040142 |
| 1 2 | 2 1 | 6 | | -0.025020 |
| 1 2 | 3 1 | 7 | | -0.014687 |
| 5 6 | 1 1 | 13 | | -0.032890 |
| 5 6 | 3 1 | 15 | | -0.026990 |
| 5 6 | 5 1 | 17 | | -0.017824 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.768418 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.621036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.013650
Printed all double excitations greater than 0.199534
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.970894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054801 1.491201
2 0.518904 14.120084
3 0.973626 26.493713
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.973626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054785 1.490787
2 0.518817 14.117736
3 0.973562 26.491980
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.112392388080679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6687 %
Double Excitation Contribution : 23.3313 %
||T1||/||T2|| : 1.8128
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 | | 0.873544 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.465937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.175121
Printed all double excitations greater than 0.096605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5218 %
Double Excitation Contribution : 79.4782 %
||T1||/||T2|| : 0.5081
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 | | -0.440900 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.866598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.090602
Printed all double excitations greater than 0.178301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4703 %
Double Excitation Contribution : 99.5297 %
||T1||/||T2|| : 0.0687
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 | | 0.040321 |
| 1 2 | 2 1 | 6 | | -0.025180 |
| 1 2 | 3 1 | 7 | | -0.014732 |
| 5 6 | 1 1 | 13 | | -0.033128 |
| 5 6 | 3 1 | 15 | | -0.027038 |
| 5 6 | 5 1 | 17 | | -0.017872 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.767999 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.621437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.013716
Printed all double excitations greater than 0.199529
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057084 1.553344
2 0.531477 14.462221
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057025 1.551717
2 0.531172 14.453921
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057026 1.551755
2 0.531180 14.454130
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.554775253191707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4752 %
Double Excitation Contribution : 22.5248 %
||T1||/||T2|| : 1.8546
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 | | 0.878136 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.457328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.176040
Printed all double excitations greater than 0.094921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1310 %
Double Excitation Contribution : 79.8690 %
||T1||/||T2|| : 0.5020
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 | | -0.435919 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.867750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.089735
Printed all double excitations greater than 0.178739
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.057026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059031 1.606316
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059023 1.606108
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.026931386522591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1341 %
Double Excitation Contribution : 21.8659 %
||T1||/||T2|| : 1.8903
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 | | 0.881870 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.450169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.176787
Printed all double excitations greater than 0.093522
*******************************************************************************
--------------------------
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= 1.056799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0340034973 0.9252822298
2 0.4301310935 11.7044624449
3 0.9412657971 25.6131452489
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.051951264778893
@@ 2 2 -198.655823668628130
@@ 2 3 -198.144688964978030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8729 %
Double Excitation Contribution (+/-): 0.0955 % / 5.0316 %
||T1||/||T2|| : 4.3016
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 | | 0.970604 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.212325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7850 %
Double Excitation Contribution (+/-): 1.1125 % / 59.1025 %
||T1||/||T2|| : 0.8128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.135126 |
| 5 6 | 1 1 | 13 | | 0.605743 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.751243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.126151
Printed all double excitations greater than 0.155197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3406 %
Double Excitation Contribution (+/-): 0.3584 % / 98.3010 %
||T1||/||T2|| : 0.1166
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 | | -0.063656 |
| 1 2 | 2 1 | 6 | | 0.036698 |
| 5 6 | 1 1 | 13 | | 0.048681 |
| 5 6 | 3 1 | 15 | | 0.057765 |
| 5 6 | 5 1 | 17 | | 0.039327 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.850808 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.492692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.023157
Printed all double excitations greater than 0.198655
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034474 0.938088
2 0.434188 11.814865
3 0.944214 25.693383
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.944214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034463 0.937795
2 0.434088 11.812131
3 0.944142 25.691416
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.141812556295605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9399 %
Double Excitation Contribution (+/-): 0.0956 % / 4.9645 %
||T1||/||T2|| : 4.3315
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 | | 0.970945 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.210784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.194874
Printed all double excitations greater than 0.044990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6631 %
Double Excitation Contribution (+/-): 1.1186 % / 59.2184 %
||T1||/||T2|| : 0.8108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.136145 |
| 5 6 | 1 1 | 13 | | 0.604326 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.751698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.125957
Printed all double excitations greater than 0.155354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3546 %
Double Excitation Contribution (+/-): 0.3586 % / 98.2869 %
||T1||/||T2|| : 0.1172
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 | | -0.064039 |
| 1 2 | 2 1 | 6 | | 0.037209 |
| 5 6 | 1 1 | 13 | | 0.049041 |
| 5 6 | 3 1 | 15 | | 0.057833 |
| 5 6 | 5 1 | 17 | | 0.039380 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.849189 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.495252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.023277
Printed all double excitations greater than 0.198641
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036312 0.988095
2 0.448912 12.215522
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036265 0.986821
2 0.448540 12.205389
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036266 0.986843
2 0.448549 12.205635
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.637405925422854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1765 %
Double Excitation Contribution (+/-): 0.0961 % / 4.7274 %
||T1||/||T2|| : 4.4420
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 | | 0.972150 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.205248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1397 %
Double Excitation Contribution (+/-): 1.1399 % / 59.7204 %
||T1||/||T2|| : 0.8019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.139853 |
| 5 6 | 1 1 | 13 | | 0.598458 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.753909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.125123
Printed all double excitations greater than 0.156026
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037534 1.021341
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037533 1.021329
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.048421603773562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3238 %
Double Excitation Contribution (+/-): 0.0964 % / 4.5798 %
||T1||/||T2|| : 4.5149
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 | | 0.972900 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.201720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
*******************************************************************************
--------------------------
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= 1.084659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0541537021 1.4735971935
2 0.5151301226 14.0174036854
3 0.9708944843 26.4193828386
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.031801060019404
@@ 3 2 -198.570824639446869
@@ 3 3 -198.115060277828860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4249 %
Double Excitation Contribution : 23.5751 %
||T1||/||T2|| : 1.8005
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 | | 0.872150 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.468507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.174843
Printed all double excitations greater than 0.097108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6309 %
Double Excitation Contribution : 79.3691 %
||T1||/||T2|| : 0.5098
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 | | -0.442292 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.866315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.090843
Printed all double excitations greater than 0.178179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4658 %
Double Excitation Contribution : 99.5342 %
||T1||/||T2|| : 0.0684
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 | | 0.040142 |
| 1 3 | 2 1 | 7 | | -0.025020 |
| 1 3 | 3 1 | 8 | | -0.014687 |
| 5 7 | 1 1 | 14 | | -0.032890 |
| 5 7 | 3 1 | 16 | | -0.026990 |
| 5 7 | 5 1 | 18 | | -0.017824 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.768418 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.621036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.013650
Printed all double excitations greater than 0.199534
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.970894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054801 1.491201
2 0.518904 14.120084
3 0.973626 26.493713
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.973626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054785 1.490787
2 0.518817 14.117736
3 0.973562 26.491980
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.112392388080679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6687 %
Double Excitation Contribution : 23.3313 %
||T1||/||T2|| : 1.8128
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 | | 0.873544 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.465937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.175121
Printed all double excitations greater than 0.096605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5218 %
Double Excitation Contribution : 79.4782 %
||T1||/||T2|| : 0.5081
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 | | -0.440900 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.866598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.090602
Printed all double excitations greater than 0.178301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4703 %
Double Excitation Contribution : 99.5297 %
||T1||/||T2|| : 0.0687
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 | | 0.040321 |
| 1 3 | 2 1 | 7 | | -0.025180 |
| 1 3 | 3 1 | 8 | | -0.014732 |
| 5 7 | 1 1 | 14 | | -0.033128 |
| 5 7 | 3 1 | 16 | | -0.027038 |
| 5 7 | 5 1 | 18 | | -0.017872 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.767999 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.621437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.013716
Printed all double excitations greater than 0.199529
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057084 1.553344
2 0.531477 14.462221
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057025 1.551717
2 0.531172 14.453921
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057026 1.551755
2 0.531180 14.454130
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.554775253191707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4752 %
Double Excitation Contribution : 22.5248 %
||T1||/||T2|| : 1.8546
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 | | 0.878136 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.457328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.176040
Printed all double excitations greater than 0.094921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1310 %
Double Excitation Contribution : 79.8690 %
||T1||/||T2|| : 0.5020
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 | | -0.435919 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.867750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.089735
Printed all double excitations greater than 0.178739
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.057026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059031 1.606316
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059023 1.606108
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.026931386522591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1341 %
Double Excitation Contribution : 21.8659 %
||T1||/||T2|| : 1.8903
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 | | 0.881870 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.450169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.176787
Printed all double excitations greater than 0.093522
*******************************************************************************
--------------------------
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= 1.056799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0340034973 0.9252822298
2 0.4301310935 11.7044624449
3 0.9412657971 25.6131452489
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.051951264778893
@@ 3 2 -198.655823668628130
@@ 3 3 -198.144688964978030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8729 %
Double Excitation Contribution (+/-): 0.0955 % / 5.0316 %
||T1||/||T2|| : 4.3016
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 | | 0.970604 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.212325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7850 %
Double Excitation Contribution (+/-): 1.1125 % / 59.1025 %
||T1||/||T2|| : 0.8128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.135126 |
| 5 7 | 1 1 | 14 | | 0.605743 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.751243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.126151
Printed all double excitations greater than 0.155197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3406 %
Double Excitation Contribution (+/-): 0.3584 % / 98.3010 %
||T1||/||T2|| : 0.1166
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 | | -0.063656 |
| 1 3 | 2 1 | 7 | | 0.036698 |
| 5 7 | 1 1 | 14 | | 0.048681 |
| 5 7 | 3 1 | 16 | | 0.057765 |
| 5 7 | 5 1 | 18 | | 0.039327 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.850808 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.492692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.023157
Printed all double excitations greater than 0.198655
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034474 0.938088
2 0.434188 11.814865
3 0.944214 25.693383
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.944214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034463 0.937795
2 0.434088 11.812131
3 0.944142 25.691416
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.141812556295605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9399 %
Double Excitation Contribution (+/-): 0.0956 % / 4.9645 %
||T1||/||T2|| : 4.3315
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 | | 0.970945 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.210784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.194874
Printed all double excitations greater than 0.044990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6631 %
Double Excitation Contribution (+/-): 1.1186 % / 59.2184 %
||T1||/||T2|| : 0.8108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.136145 |
| 5 7 | 1 1 | 14 | | 0.604326 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.751698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.125957
Printed all double excitations greater than 0.155354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3546 %
Double Excitation Contribution (+/-): 0.3586 % / 98.2869 %
||T1||/||T2|| : 0.1172
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 | | -0.064039 |
| 1 3 | 2 1 | 7 | | 0.037209 |
| 5 7 | 1 1 | 14 | | 0.049041 |
| 5 7 | 3 1 | 16 | | 0.057833 |
| 5 7 | 5 1 | 18 | | 0.039380 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.849189 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.495252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.023277
Printed all double excitations greater than 0.198641
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036312 0.988095
2 0.448912 12.215522
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036265 0.986821
2 0.448540 12.205389
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036266 0.986843
2 0.448549 12.205635
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.637405925422854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1765 %
Double Excitation Contribution (+/-): 0.0961 % / 4.7274 %
||T1||/||T2|| : 4.4420
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 | | 0.972150 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.205248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1397 %
Double Excitation Contribution (+/-): 1.1399 % / 59.7204 %
||T1||/||T2|| : 0.8019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.139853 |
| 5 7 | 1 1 | 14 | | 0.598458 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.753909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.125123
Printed all double excitations greater than 0.156026
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037534 1.021341
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037533 1.021329
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.048421603773562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3238 %
Double Excitation Contribution (+/-): 0.0964 % / 4.5798 %
||T1||/||T2|| : 4.5149
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 | | 0.972900 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.201720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
*******************************************************************************
--------------------------
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= 1.456578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0943734368 2.5680318493
2 0.4626839703 12.5902712830
3 1.4481497569 39.4061594286
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.991581325243061
@@ 4 2 -198.623270791814093
@@ 4 3 -197.637805005189364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0112 %
Double Excitation Contribution : 99.9888 %
||T1||/||T2|| : 0.0106
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 | | -0.004373 |
| 3 2 | 1 1 | 3 | | -0.004373 |
| 6 7 | 1 1 | 10 | | 0.005348 |
| 6 7 | 2 1 | 11 | | 0.002452 |
| 7 6 | 1 1 | 8 | | 0.005348 |
| 7 6 | 2 1 | 9 | | 0.002452 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.812317 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.575010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.002114
Printed all double excitations greater than 0.199989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0200 %
Double Excitation Contribution : 99.9800 %
||T1||/||T2|| : 0.0141
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 | | 0.007676 |
| 2 3 | 2 1 | 6 | | 0.002989 |
| 3 2 | 1 1 | 3 | | 0.007676 |
| 3 2 | 2 1 | 4 | | 0.002989 |
| 6 7 | 1 1 | 10 | | 0.005221 |
| 7 6 | 1 1 | 8 | | 0.005221 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.569926 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.806849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.002826
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9527 %
Double Excitation Contribution : 10.0473 %
||T1||/||T2|| : 2.9921
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 | | -0.643250 |
| 3 2 | 1 1 | 3 | | 0.643222 |
| 6 7 | 1 1 | 10 | | -0.189757 |
| 7 6 | 1 1 | 8 | | 0.189750 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.112076 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.112083 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.165278 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.165287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.189687
Printed all double excitations greater than 0.063395
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= 1.448150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094657 2.575750
2 0.463607 12.615388
3 1.448183 39.407057
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.637772034312491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0112 %
Double Excitation Contribution : 99.9888 %
||T1||/||T2|| : 0.0106
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 | | -0.004376 |
| 3 2 | 1 1 | 3 | | -0.004376 |
| 6 7 | 1 1 | 10 | | 0.005352 |
| 6 7 | 2 1 | 11 | | 0.002451 |
| 7 6 | 1 1 | 8 | | 0.005352 |
| 7 6 | 2 1 | 9 | | 0.002451 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.812142 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.575257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.002115
Printed all double excitations greater than 0.199989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0201 %
Double Excitation Contribution : 99.9799 %
||T1||/||T2|| : 0.0142
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 | | 0.007698 |
| 2 3 | 2 1 | 6 | | 0.002990 |
| 3 2 | 1 1 | 3 | | 0.007698 |
| 3 2 | 2 1 | 4 | | 0.002990 |
| 6 7 | 1 1 | 10 | | 0.005241 |
| 7 6 | 1 1 | 8 | | 0.005241 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.570133 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.806634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.002834
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9718 %
Double Excitation Contribution : 10.0282 %
||T1||/||T2|| : 2.9953
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 | | -0.643290 |
| 3 2 | 1 1 | 3 | | 0.643264 |
| 6 7 | 1 1 | 10 | | -0.189870 |
| 7 6 | 1 1 | 8 | | 0.189864 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.112048 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.112056 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.165042 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.165050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.189707
Printed all double excitations greater than 0.063335
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120301 3.273548
2 0.537601 14.628861
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118762 3.231681
2 0.533642 14.521146
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.533642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118846 3.233955
2 0.533859 14.527034
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.533859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118841 3.233831
2 0.533847 14.526710
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.552107972258170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0122 %
Double Excitation Contribution : 99.9878 %
||T1||/||T2|| : 0.0111
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 | | -0.004668 |
| 3 2 | 1 1 | 3 | | -0.004668 |
| 6 7 | 1 1 | 10 | | 0.005608 |
| 6 7 | 2 1 | 11 | | 0.002407 |
| 7 6 | 1 1 | 8 | | 0.005608 |
| 7 6 | 2 1 | 9 | | 0.002407 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.800787 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.590861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.002214
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
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 | | 0.009565 |
| 3 2 | 1 1 | 3 | | 0.009565 |
| 6 7 | 1 1 | 10 | | 0.006796 |
| 7 6 | 1 1 | 8 | | 0.006796 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.582384 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.792106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003489
Printed all double excitations greater than 0.199970
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126888 3.452807
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126744 3.448886
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126747 3.448956
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.959207957601421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0126 %
Double Excitation Contribution : 99.9874 %
||T1||/||T2|| : 0.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.004756 |
| 3 2 | 1 1 | 3 | | -0.004756 |
| 6 7 | 1 1 | 10 | | 0.005693 |
| 6 7 | 2 1 | 11 | | 0.002398 |
| 7 6 | 1 1 | 8 | | 0.005693 |
| 7 6 | 2 1 | 9 | | 0.002398 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.798170 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.594367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.002245
Printed all double excitations greater than 0.199987
*******************************************************************************
--------------------------
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= 1.403521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0894097618 2.4329633800
2 0.3747376641 10.1971305549
3 1.3926860552 37.8969153311
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.996545000306611
@@ 4 2 -198.711217098024605
@@ 4 3 -197.693268706918985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0436 %
Double Excitation Contribution (+/-): 0.0342 % / 99.9221 %
||T1||/||T2|| : 0.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.007903 |
| 3 2 | 1 1 | 3 | | -0.007903 |
| 6 7 | 1 1 | 10 | | -0.011063 |
| 6 7 | 2 1 | 11 | | -0.005168 |
| 7 6 | 1 1 | 8 | | 0.011063 |
| 7 6 | 2 1 | 9 | | 0.005168 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.849182 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.518046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.004178
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0694 %
Double Excitation Contribution (+/-): 0.0601 % / 99.8705 %
||T1||/||T2|| : 0.0264
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 | | -0.014878 |
| 2 3 | 2 1 | 6 | | -0.005995 |
| 3 2 | 1 1 | 3 | | 0.014878 |
| 3 2 | 2 1 | 4 | | 0.005995 |
| 6 7 | 1 1 | 10 | | -0.008648 |
| 7 6 | 1 1 | 8 | | 0.008648 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.512491 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.844416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.005269
Printed all double excitations greater than 0.199931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9806 %
Double Excitation Contribution (+/-): 0.2114 % / 3.8080 %
||T1||/||T2|| : 4.8866
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 | | 0.629596 |
| 3 2 | 1 1 | 3 | | 0.629596 |
| 6 7 | 1 1 | 10 | | 0.288757 |
| 7 6 | 1 1 | 8 | | 0.288757 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.103448 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.103448 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.053848 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.053848 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.060911 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.060911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040097
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.392686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089797 2.443489
2 0.375904 10.228879
3 1.392713 37.897649
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.693241754923292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0437 %
Double Excitation Contribution (+/-): 0.0342 % / 99.9221 %
||T1||/||T2|| : 0.0209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.007916 |
| 3 2 | 1 1 | 3 | | -0.007916 |
| 6 7 | 1 1 | 10 | | -0.011075 |
| 6 7 | 2 1 | 11 | | -0.005166 |
| 7 6 | 1 1 | 8 | | 0.011075 |
| 7 6 | 2 1 | 9 | | 0.005166 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.848787 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.518691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.004182
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0699 %
Double Excitation Contribution (+/-): 0.0602 % / 99.8699 %
||T1||/||T2|| : 0.0265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.014931 |
| 2 3 | 2 1 | 6 | | -0.005997 |
| 3 2 | 1 1 | 3 | | 0.014931 |
| 3 2 | 2 1 | 4 | | 0.005997 |
| 6 7 | 1 1 | 10 | | -0.008701 |
| 7 6 | 1 1 | 8 | | 0.008701 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.513088 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.843969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.005288
Printed all double excitations greater than 0.199930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9830 %
Double Excitation Contribution (+/-): 0.2109 % / 3.8060 %
||T1||/||T2|| : 4.8882
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 | | 0.629633 |
| 3 2 | 1 1 | 3 | | 0.629633 |
| 6 7 | 1 1 | 10 | | 0.288696 |
| 7 6 | 1 1 | 8 | | 0.288696 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.103430 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.103430 |
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.053846 |
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.053846 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.060872 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.060872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.195942
Printed all double excitations greater than 0.040085
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= 0.375904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117059 3.185329
2 0.451069 12.274214
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= 0.451069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115483 3.142454
2 0.447116 12.166656
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= 0.447116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115567 3.144742
2 0.447328 12.172427
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= 0.447328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115563 3.144619
2 0.447317 12.172115
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.638637742375465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0481 %
Double Excitation Contribution (+/-): 0.0328 % / 99.9192 %
||T1||/||T2|| : 0.0219
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 | | 0.008543 |
| 3 2 | 1 1 | 3 | | -0.008543 |
| 6 7 | 1 1 | 10 | | -0.011602 |
| 6 7 | 2 1 | 11 | | -0.005026 |
| 7 6 | 1 1 | 8 | | 0.011602 |
| 7 6 | 2 1 | 9 | | 0.005026 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.828625 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.550196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.004385
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1068 %
Double Excitation Contribution (+/-): 0.0613 % / 99.8318 %
||T1||/||T2|| : 0.0327
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 | | -0.018394 |
| 3 2 | 1 1 | 3 | | 0.018394 |
| 6 7 | 1 1 | 10 | | -0.011888 |
| 7 6 | 1 1 | 8 | | 0.011888 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.541205 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.820458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.006538
Printed all double excitations greater than 0.199893
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122145 3.323744
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122023 3.320418
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122025 3.320479
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.963929382509633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0491 %
Double Excitation Contribution (+/-): 0.0325 % / 99.9185 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008674 |
| 3 2 | 1 1 | 3 | | -0.008674 |
| 6 7 | 1 1 | 10 | | -0.011725 |
| 6 7 | 2 1 | 11 | | -0.005002 |
| 7 6 | 1 1 | 8 | | 0.011725 |
| 7 6 | 2 1 | 9 | | 0.005002 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.825003 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.555588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.004431
Printed all double excitations greater than 0.199951
*******************************************************************************
--------------------------
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= 0.757320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4537679338 12.3476535894
2 0.5104407603 13.8897996445
3 0.5898957660 16.0518803331
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.632186828270335
@@ 5 2 -198.575514001809211
@@ 5 3 -198.496058996067006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9888 %
Double Excitation Contribution : 15.0112 %
||T1||/||T2|| : 2.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.903177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.097881 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.239742 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.239742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.184379
Printed all double excitations greater than 0.077488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0282 %
Double Excitation Contribution : 99.9718 %
||T1||/||T2|| : 0.0168
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 | | 0.008759 |
| 3 7 | 1 1 | 24 | | -0.008759 |
| 6 2 | 1 1 | 13 | | 0.007039 |
| 7 3 | 1 1 | 15 | | -0.007039 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695642 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.003356
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9157 %
Double Excitation Contribution : 88.0843 %
||T1||/||T2|| : 0.3678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.116840 |
| 5 1 | 1 2 | 7 | | -0.320220 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.637770 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.637770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.069038
Printed all double excitations greater than 0.187706
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457648 12.453226
2 0.520597 14.166170
3 0.598346 16.281829
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457466 12.448294
2 0.520110 14.152925
3 0.597940 16.270775
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.597940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457475 12.448519
2 0.520134 14.153568
3 0.597960 16.271310
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.487995105944606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6441 %
Double Excitation Contribution : 14.3559 %
||T1||/||T2|| : 2.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.906236 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.099789 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.231915 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.231915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.185088
Printed all double excitations greater than 0.075778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0297 %
Double Excitation Contribution : 99.9703 %
||T1||/||T2|| : 0.0172
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 | | 0.009034 |
| 3 7 | 1 1 | 24 | | -0.009034 |
| 6 2 | 1 1 | 13 | | 0.007238 |
| 7 3 | 1 1 | 15 | | -0.007238 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695169 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003448
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0943 %
Double Excitation Contribution : 88.9057 %
||T1||/||T2|| : 0.3533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | -0.119022 |
| 5 1 | 1 2 | 7 | | -0.306633 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.640581 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.640581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.066616
Printed all double excitations greater than 0.188580
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= 0.520134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459115 12.493148
2 0.524517 14.272845
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= 0.524517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459025 12.490703
2 0.524276 14.266276
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= 0.524276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459030 12.490829
2 0.524289 14.266641
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.561665328962135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9202 %
Double Excitation Contribution : 14.0798 %
||T1||/||T2|| : 2.4703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.907518 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.076265 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.100591 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.228537 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.228537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.185386
Printed all double excitations greater than 0.075046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
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 | | 0.009157 |
| 3 7 | 1 1 | 24 | | -0.009157 |
| 6 2 | 1 1 | 13 | | 0.007319 |
| 7 3 | 1 1 | 15 | | -0.007319 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.694965 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.694965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.003488
Printed all double excitations greater than 0.199970
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460336 12.526375
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460312 12.525725
Converged root to diff. 0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.625642827548347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1235 %
Double Excitation Contribution : 13.8765 %
||T1||/||T2|| : 2.4913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.908438 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.076868 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.101213 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.225985 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.225985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.185605
Printed all double excitations greater than 0.074502
*******************************************************************************
--------------------------
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= 0.923558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0772228072 2.1013394764
2 0.1206974364 3.2843443143
3 0.9148602652 24.8946141758
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.008731954892966
@@ 5 2 -198.965257325717857
@@ 5 3 -198.171094496853641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5203 %
Double Excitation Contribution (+/-): 0.0838 % / 0.3959 %
||T1||/||T2|| : 14.4035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.993794 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014683 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.023021 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.023021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5265 %
Double Excitation Contribution (+/-): 0.0333 % / 98.4403 %
||T1||/||T2|| : 0.1245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.120986 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698386 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.698386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.024710
Printed all double excitations greater than 0.198468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5913 %
Double Excitation Contribution (+/-): 0.0928 % / 7.3159 %
||T1||/||T2|| : 3.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.955755 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.253588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054438
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.914860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077232 2.101586
2 0.120904 3.289957
3 0.914869 24.894843
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.171086081730010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5213 %
Double Excitation Contribution (+/-): 0.0838 % / 0.3949 %
||T1||/||T2|| : 14.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.993799 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014683 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.022914 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.022914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5135 %
Double Excitation Contribution (+/-): 0.0333 % / 98.4532 %
||T1||/||T2|| : 0.1240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.120453 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698432 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.698432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.024605
Printed all double excitations greater than 0.198481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5913 %
Double Excitation Contribution (+/-): 0.0928 % / 7.3159 %
||T1||/||T2|| : 3.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.955755 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.253588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054438
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= 0.120904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077967 2.121576
2 0.136909 3.725478
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= 0.136909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077955 2.121271
2 0.136632 3.717956
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= 0.136632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077955 2.121276
2 0.136637 3.718086
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.949317620869209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5711 %
Double Excitation Contribution (+/-): 0.0835 % / 0.3454 %
||T1||/||T2|| : 15.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.994029 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014633 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016835 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.013098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8820 %
Double Excitation Contribution (+/-): 0.0322 % / 99.0858 %
||T1||/||T2|| : 0.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.090494 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700677 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.018783
Printed all double excitations greater than 0.199116
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.077955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077995 2.122346
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.007959983414992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5711 %
Double Excitation Contribution (+/-): 0.0835 % / 0.3454 %
||T1||/||T2|| : 15.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.994029 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014633 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.016835 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.016835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.013098
*******************************************************************************
--------------------------
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= 1.069854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0773782452 2.1055691583
2 0.4866623487 13.2427561511
3 0.9594112121 26.1069071081
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.008576516941048
@@ 6 2 -198.599292413388440
@@ 6 3 -198.126543549980198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3274 %
Double Excitation Contribution : 34.6726 %
||T1||/||T2|| : 1.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.806376 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.575058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.161651
Printed all double excitations greater than 0.117767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3170 %
Double Excitation Contribution : 68.6830 %
||T1||/||T2|| : 0.6753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.549332 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.803482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.111923
Printed all double excitations greater than 0.165750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4543 %
Double Excitation Contribution : 99.5457 %
||T1||/||T2|| : 0.0676
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 | | 0.044463 |
| 1 6 | 2 1 | 15 | | -0.025948 |
| 1 6 | 3 1 | 16 | | -0.017148 |
| 5 2 | 1 1 | 5 | | -0.027338 |
| 5 2 | 3 1 | 7 | | -0.023082 |
| 5 2 | 5 1 | 9 | | -0.015960 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.691923 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.708910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.013480
Printed all double excitations greater than 0.199545
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= 0.959411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078297 2.130574
2 0.490097 13.336225
3 0.961984 26.176919
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= 0.961984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078276 2.130000
2 0.490018 13.334081
3 0.961926 26.175331
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.124029018945464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7228 %
Double Excitation Contribution : 34.2772 %
||T1||/||T2|| : 1.3847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.808823 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.571635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.162139
Printed all double excitations greater than 0.117093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1011 %
Double Excitation Contribution : 68.8989 %
||T1||/||T2|| : 0.6719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.547238 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.804498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.111537
Printed all double excitations greater than 0.166011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4589 %
Double Excitation Contribution : 99.5411 %
||T1||/||T2|| : 0.0679
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 | | 0.044685 |
| 1 6 | 2 1 | 15 | | -0.026064 |
| 1 6 | 3 1 | 16 | | -0.017193 |
| 5 2 | 1 1 | 5 | | -0.027613 |
| 5 2 | 3 1 | 7 | | -0.023117 |
| 5 2 | 5 1 | 9 | | -0.016002 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.692080 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.708695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.013548
Printed all double excitations greater than 0.199541
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= 0.490018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081704 2.223282
2 0.502302 13.668323
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= 0.502302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081622 2.221052
2 0.502026 13.660823
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= 0.502026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081624 2.221102
2 0.502032 13.660997
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.583922347619961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1060 %
Double Excitation Contribution : 32.8940 %
||T1||/||T2|| : 1.4283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.817320 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.559490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.163836
Printed all double excitations greater than 0.114707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3090 %
Double Excitation Contribution : 69.6910 %
||T1||/||T2|| : 0.6595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.539520 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.808322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.110107
Printed all double excitations greater than 0.166962
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084152 2.289885
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.084152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084138 2.289505
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.001816981302710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0686 %
Double Excitation Contribution : 31.9314 %
||T1||/||T2|| : 1.4600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.823181 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.550879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.165007
Printed all double excitations greater than 0.113016
*******************************************************************************
--------------------------
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= 1.086704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0740900997 2.0160941699
2 0.3892888727 10.5930890838
3 0.9732891882 26.4845460483
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.011864662361347
@@ 6 2 -198.696665889389323
@@ 6 3 -198.112665573861875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7823 %
Double Excitation Contribution (+/-): 0.0770 % / 9.1407 %
||T1||/||T2|| : 3.1383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.949848 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.294430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.190559
Printed all double excitations greater than 0.060721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0257 %
Double Excitation Contribution (+/-): 0.7892 % / 42.1851 %
||T1||/||T2|| : 1.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.735452 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.630985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.151031
Printed all double excitations greater than 0.131110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6268 %
Double Excitation Contribution (+/-): 0.3896 % / 97.9836 %
||T1||/||T2|| : 0.1286
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 | | 0.091832 |
| 1 6 | 2 1 | 15 | | -0.049563 |
| 1 6 | 3 1 | 16 | | -0.032761 |
| 5 2 | 1 1 | 5 | | -0.025698 |
| 5 2 | 3 1 | 7 | | -0.046669 |
| 5 2 | 5 1 | 9 | | -0.033552 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.670835 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.718117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.025509
Printed all double excitations greater than 0.198367
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= 0.973289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074838 2.036448
2 0.393226 10.700220
3 0.975977 26.557692
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= 0.975977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074826 2.036119
2 0.393139 10.697849
3 0.975917 26.556046
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.110038008636764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9650 %
Double Excitation Contribution (+/-): 0.0770 % / 8.9580 %
||T1||/||T2|| : 3.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.950808 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.291344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.190751
Printed all double excitations greater than 0.060117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.7211 %
Double Excitation Contribution (+/-): 0.7957 % / 42.4832 %
||T1||/||T2|| : 1.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.733033 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.633020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.150627
Printed all double excitations greater than 0.131573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6433 %
Double Excitation Contribution (+/-): 0.3896 % / 97.9671 %
||T1||/||T2|| : 0.1293
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 | | 0.092322 |
| 1 6 | 2 1 | 15 | | -0.049936 |
| 1 6 | 3 1 | 16 | | -0.032865 |
| 5 2 | 1 1 | 5 | | -0.026074 |
| 5 2 | 3 1 | 7 | | -0.046741 |
| 5 2 | 5 1 | 9 | | -0.033619 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.671325 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.717516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.025638
Printed all double excitations greater than 0.198350
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= 0.393139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078100 2.125197
2 0.409494 11.142905
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= 0.409494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078020 2.123021
2 0.409108 11.132400
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= 0.409108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078021 2.123058
2 0.409117 11.132643
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.676837660433478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6711 %
Double Excitation Contribution (+/-): 0.0774 % / 8.2516 %
||T1||/||T2|| : 3.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.954501 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.279089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.191490
Printed all double excitations greater than 0.057720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4101 %
Double Excitation Contribution (+/-): 0.8214 % / 43.7685 %
||T1||/||T2|| : 1.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | -0.722601 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.641816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.148876
Printed all double excitations greater than 0.133551
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.078021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079560 2.164941
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079560 2.164940
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.006394673772093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9679 %
Double Excitation Contribution (+/-): 0.0776 % / 7.9546 %
||T1||/||T2|| : 3.3838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 5 | | 0.956047 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.273771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.191800
Printed all double excitations greater than 0.056682
*******************************************************************************
--------------------------
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= 1.069854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0773782452 2.1055691583
2 0.4866623487 13.2427561511
3 0.9594112121 26.1069071081
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.008576516941048
@@ 7 2 -198.599292413388469
@@ 7 3 -198.126543549980198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3274 %
Double Excitation Contribution : 34.6726 %
||T1||/||T2|| : 1.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.806376 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.575058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.161651
Printed all double excitations greater than 0.117767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3170 %
Double Excitation Contribution : 68.6830 %
||T1||/||T2|| : 0.6753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.549332 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.803482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.111923
Printed all double excitations greater than 0.165750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4543 %
Double Excitation Contribution : 99.5457 %
||T1||/||T2|| : 0.0676
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 | | 0.044463 |
| 1 7 | 2 1 | 16 | | -0.025948 |
| 1 7 | 3 1 | 17 | | -0.017148 |
| 5 3 | 1 1 | 6 | | -0.027338 |
| 5 3 | 3 1 | 8 | | -0.023082 |
| 5 3 | 5 1 | 10 | | -0.015960 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.691923 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.708910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.013480
Printed all double excitations greater than 0.199545
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= 0.959411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078297 2.130574
2 0.490097 13.336225
3 0.961984 26.176919
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= 0.961984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078276 2.130000
2 0.490018 13.334081
3 0.961926 26.175331
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.124029018945464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7228 %
Double Excitation Contribution : 34.2772 %
||T1||/||T2|| : 1.3847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.808823 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.571635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.162139
Printed all double excitations greater than 0.117093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1011 %
Double Excitation Contribution : 68.8989 %
||T1||/||T2|| : 0.6719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.547238 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.804498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.111537
Printed all double excitations greater than 0.166011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4589 %
Double Excitation Contribution : 99.5411 %
||T1||/||T2|| : 0.0679
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 | | 0.044685 |
| 1 7 | 2 1 | 16 | | -0.026064 |
| 1 7 | 3 1 | 17 | | -0.017193 |
| 5 3 | 1 1 | 6 | | -0.027613 |
| 5 3 | 3 1 | 8 | | -0.023117 |
| 5 3 | 5 1 | 10 | | -0.016002 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.692080 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.708695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.013548
Printed all double excitations greater than 0.199541
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= 0.490018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081704 2.223282
2 0.502302 13.668323
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= 0.502302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081622 2.221052
2 0.502026 13.660823
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= 0.502026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081624 2.221102
2 0.502032 13.660997
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.583922347619961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1060 %
Double Excitation Contribution : 32.8940 %
||T1||/||T2|| : 1.4283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.817320 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.559490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.163836
Printed all double excitations greater than 0.114707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3090 %
Double Excitation Contribution : 69.6910 %
||T1||/||T2|| : 0.6595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.539520 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.808322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.110107
Printed all double excitations greater than 0.166962
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084152 2.289885
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.084152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084138 2.289505
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.001816981302710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0686 %
Double Excitation Contribution : 31.9314 %
||T1||/||T2|| : 1.4600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.823181 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.550879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.165007
Printed all double excitations greater than 0.113016
*******************************************************************************
--------------------------
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= 1.086704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0740900997 2.0160941699
2 0.3892888727 10.5930890838
3 0.9732891882 26.4845460483
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.011864662361347
@@ 7 2 -198.696665889389323
@@ 7 3 -198.112665573861875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7823 %
Double Excitation Contribution (+/-): 0.0770 % / 9.1407 %
||T1||/||T2|| : 3.1383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.949848 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.294430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.190559
Printed all double excitations greater than 0.060721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0257 %
Double Excitation Contribution (+/-): 0.7892 % / 42.1851 %
||T1||/||T2|| : 1.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.735452 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.630985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.151031
Printed all double excitations greater than 0.131110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6268 %
Double Excitation Contribution (+/-): 0.3896 % / 97.9836 %
||T1||/||T2|| : 0.1286
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 | | 0.091832 |
| 1 7 | 2 1 | 16 | | -0.049563 |
| 1 7 | 3 1 | 17 | | -0.032761 |
| 5 3 | 1 1 | 6 | | -0.025698 |
| 5 3 | 3 1 | 8 | | -0.046669 |
| 5 3 | 5 1 | 10 | | -0.033552 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.670835 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.718117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.025509
Printed all double excitations greater than 0.198367
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= 0.973289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074838 2.036448
2 0.393226 10.700220
3 0.975977 26.557692
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= 0.975977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074826 2.036119
2 0.393139 10.697849
3 0.975917 26.556046
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.110038008636792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9650 %
Double Excitation Contribution (+/-): 0.0770 % / 8.9580 %
||T1||/||T2|| : 3.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.950808 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.291344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.190751
Printed all double excitations greater than 0.060117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.7211 %
Double Excitation Contribution (+/-): 0.7957 % / 42.4832 %
||T1||/||T2|| : 1.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.733033 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.633020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.150627
Printed all double excitations greater than 0.131573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6433 %
Double Excitation Contribution (+/-): 0.3896 % / 97.9671 %
||T1||/||T2|| : 0.1293
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 | | 0.092322 |
| 1 7 | 2 1 | 16 | | -0.049936 |
| 1 7 | 3 1 | 17 | | -0.032865 |
| 5 3 | 1 1 | 6 | | -0.026074 |
| 5 3 | 3 1 | 8 | | -0.046741 |
| 5 3 | 5 1 | 10 | | -0.033619 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.671325 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.717516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.025638
Printed all double excitations greater than 0.198350
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= 0.393139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078100 2.125197
2 0.409494 11.142905
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= 0.409494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078020 2.123021
2 0.409108 11.132400
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= 0.409108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.078021 2.123058
2 0.409117 11.132643
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.676837660433478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6711 %
Double Excitation Contribution (+/-): 0.0774 % / 8.2516 %
||T1||/||T2|| : 3.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.954501 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.279089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.191490
Printed all double excitations greater than 0.057720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4101 %
Double Excitation Contribution (+/-): 0.8214 % / 43.7685 %
||T1||/||T2|| : 1.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | -0.722601 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.641816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.148876
Printed all double excitations greater than 0.133551
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.078021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079560 2.164941
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079560 2.164940
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.006394673772121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9679 %
Double Excitation Contribution (+/-): 0.0776 % / 7.9546 %
||T1||/||T2|| : 3.3838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 6 | | 0.956047 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.273771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.191800
Printed all double excitations greater than 0.056682
*******************************************************************************
--------------------------
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= 1.409510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1045765300 2.8456721373
2 0.4564623657 12.4209728095
3 1.4042321249 38.2110998705
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.981378232087764
@@ 8 2 -198.629492396426599
@@ 8 3 -197.681722637194412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0117 %
Double Excitation Contribution : 99.9883 %
||T1||/||T2|| : 0.0108
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 | | -0.005572 |
| 3 6 | 1 1 | 8 | | 0.005572 |
| 6 3 | 1 1 | 5 | | 0.004440 |
| 7 2 | 1 1 | 3 | | -0.004440 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703896 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.002166
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0203 %
Double Excitation Contribution : 99.9797 %
||T1||/||T2|| : 0.0143
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 | | 0.007188 |
| 3 6 | 1 1 | 8 | | 0.007188 |
| 6 3 | 1 1 | 5 | | 0.006004 |
| 7 2 | 1 1 | 3 | | 0.006004 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698103 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.002851
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2809 %
Double Excitation Contribution : 6.7191 %
||T1||/||T2|| : 3.7260
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 | | -0.667395 |
| 3 6 | 1 1 | 8 | | 0.667388 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.134914 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.134916 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.068318 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.068319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193164
Printed all double excitations greater than 0.051842
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= 1.404232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104738 2.850066
2 0.457028 12.436361
3 1.404241 38.211334
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.681714038203097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0117 %
Double Excitation Contribution : 99.9883 %
||T1||/||T2|| : 0.0108
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 | | -0.005575 |
| 3 6 | 1 1 | 8 | | 0.005575 |
| 6 3 | 1 1 | 5 | | 0.004441 |
| 7 2 | 1 1 | 3 | | -0.004441 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703896 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.002167
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0204 %
Double Excitation Contribution : 99.9796 %
||T1||/||T2|| : 0.0143
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 | | 0.007193 |
| 3 6 | 1 1 | 8 | | 0.007193 |
| 6 3 | 1 1 | 5 | | 0.006014 |
| 7 2 | 1 1 | 3 | | 0.006014 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.698080 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.002854
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2851 %
Double Excitation Contribution : 6.7149 %
||T1||/||T2|| : 3.7272
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 | | -0.667418 |
| 3 6 | 1 1 | 8 | | 0.667411 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.134860 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.134862 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.068316 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.068317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051826
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= 0.457028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127880 3.479802
2 0.527921 14.365462
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= 0.527921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126465 3.441292
2 0.524088 14.261169
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= 0.524088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126543 3.443402
2 0.524300 14.266926
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= 0.524300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126538 3.443286
2 0.524288 14.266606
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.561666626033286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0129 %
Double Excitation Contribution : 99.9871 %
||T1||/||T2|| : 0.0113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.005932 |
| 3 6 | 1 1 | 8 | | 0.005932 |
| 6 3 | 1 1 | 5 | | 0.004616 |
| 7 2 | 1 1 | 3 | | -0.004616 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703887 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.002269
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
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 | | 0.009156 |
| 3 6 | 1 1 | 8 | | 0.009156 |
| 6 3 | 1 1 | 5 | | 0.007316 |
| 7 2 | 1 1 | 3 | | 0.007316 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.694965 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.694965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.003488
Printed all double excitations greater than 0.199970
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133983 3.645872
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133854 3.642352
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133856 3.642413
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.952098539454340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | -0.006033 |
| 3 6 | 1 1 | 8 | | 0.006033 |
| 6 3 | 1 1 | 5 | | 0.004676 |
| 7 2 | 1 1 | 3 | | -0.004676 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703885 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.002300
Printed all double excitations greater than 0.199987
*******************************************************************************
--------------------------
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= 1.363690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1076257373 2.9286452875
2 0.3627801209 9.8717492534
3 1.3570196414 36.9263828437
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.978329024830316
@@ 8 2 -198.723174641195129
@@ 8 3 -197.728935120649993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0470 %
Double Excitation Contribution (+/-): 0.0333 % / 99.9196 %
||T1||/||T2|| : 0.0217
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 | | 0.011138 |
| 3 6 | 1 1 | 8 | | 0.011138 |
| 6 3 | 1 1 | 5 | | -0.008879 |
| 7 2 | 1 1 | 3 | | -0.008879 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703658 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.004337
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0679 %
Double Excitation Contribution (+/-): 0.0613 % / 99.8707 %
||T1||/||T2|| : 0.0261
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 | | -0.012915 |
| 2 7 | 2 1 | 11 | | -0.005307 |
| 3 6 | 1 1 | 8 | | 0.012915 |
| 3 6 | 2 1 | 9 | | 0.005307 |
| 6 3 | 1 1 | 5 | | -0.010977 |
| 7 2 | 1 1 | 3 | | 0.010977 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.697979 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.697979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.005213
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6236 %
Double Excitation Contribution (+/-): 0.3024 % / 2.0740 %
||T1||/||T2|| : 6.4093
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 | | 0.664082 |
| 3 6 | 1 1 | 8 | | 0.664095 |
| 6 3 | 1 1 | 5 | | 0.216746 |
| 7 2 | 1 1 | 3 | | 0.216749 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057837 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057835 |
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.038536 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.059500 |
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.038536 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.059499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
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= 1.357020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107824 2.934038
2 0.363507 9.891518
3 1.357029 36.926643
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.728925553256545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0471 %
Double Excitation Contribution (+/-): 0.0333 % / 99.9196 %
||T1||/||T2|| : 0.0217
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 | | 0.011145 |
| 3 6 | 1 1 | 8 | | 0.011145 |
| 6 3 | 1 1 | 5 | | -0.008882 |
| 7 2 | 1 1 | 3 | | -0.008882 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703658 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.004339
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0682 %
Double Excitation Contribution (+/-): 0.0614 % / 99.8704 %
||T1||/||T2|| : 0.0261
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 | | -0.012950 |
| 2 7 | 2 1 | 11 | | -0.005310 |
| 3 6 | 1 1 | 8 | | 0.012950 |
| 3 6 | 2 1 | 9 | | 0.005310 |
| 6 3 | 1 1 | 5 | | -0.011006 |
| 7 2 | 1 1 | 3 | | 0.011006 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.697948 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.697948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.005225
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6249 %
Double Excitation Contribution (+/-): 0.3021 % / 2.0730 %
||T1||/||T2|| : 6.4112
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 | | 0.664103 |
| 3 6 | 1 1 | 8 | | 0.664115 |
| 6 3 | 1 1 | 5 | | 0.216701 |
| 7 2 | 1 1 | 3 | | 0.216704 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057804 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057802 |
| 1 3 6 1 | 1 1 1 2 | 14 3 | (-) 327 | -0.038533 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.059495 |
| 3 2 5 1 | 2 1 1 2 | 13 3 | (-) 687 | -0.038534 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.059494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030823
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= 0.363507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131273 3.572127
2 0.438215 11.924449
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= 0.438215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129838 3.533077
2 0.434199 11.815154
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= 0.434199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129916 3.535202
2 0.434419 11.821150
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= 0.434419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129912 3.535086
2 0.434407 11.820819
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.651547642540976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0514 %
Double Excitation Contribution (+/-): 0.0320 % / 99.9165 %
||T1||/||T2|| : 0.0227
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 | | 0.011834 |
| 3 6 | 1 1 | 8 | | 0.011834 |
| 6 3 | 1 1 | 5 | | -0.009225 |
| 7 2 | 1 1 | 3 | | -0.009225 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703643 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.004536
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1044 %
Double Excitation Contribution (+/-): 0.0622 % / 99.8334 %
||T1||/||T2|| : 0.0323
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 | | -0.016799 |
| 3 6 | 1 1 | 8 | | 0.016799 |
| 6 3 | 1 1 | 5 | | -0.013566 |
| 7 2 | 1 1 | 3 | | 0.013566 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.694643 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.694643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.006461
Printed all double excitations greater than 0.199896
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135501 3.687160
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135404 3.684525
Converged root to diff. 0.000097 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.950550952407298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0525 %
Double Excitation Contribution (+/-): 0.0318 % / 99.9157 %
||T1||/||T2|| : 0.0229
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 | | 0.011983 |
| 3 6 | 1 1 | 8 | | 0.011983 |
| 6 3 | 1 1 | 5 | | -0.009318 |
| 7 2 | 1 1 | 3 | | -0.009318 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703640 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.004582
Printed all double excitations greater than 0.199948
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6170530240
Total MP2 energy: -199.0545884343
Total CC2 energy: -199.0661652938
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8978674 | 24.43221 | 197059.107 | 75.15 |
| ^1Ag | 2 | 1.1080679 | 30.15206 | 243192.790 | 44.61 |
| ^1Ag | 3 | 1.2472806 | 33.94023 | 273746.458 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8449692 | 22.99278 | 185449.293 | 98.51 |
| ^3Ag | 2 | 1.3265740 | 36.09792 | 291149.340 | 98.59 |
| ^3Ag | 3 | 1.3871967 | 37.74754 | 304454.479 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0791157 | 2.15285 | 17363.890 | 92.70 |
| ^1B3u | 2 | 1.2406254 | 33.75913 | 272285.794 | 17.99 |
| ^1B3u | 3 | 1.4708819 | 40.02473 | 322821.267 | 88.61 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0428026 | 1.16472 | 9394.094 | 98.28 |
| ^3B3u | 2 | 1.2159840 | 33.08861 | 266877.629 | 46.36 |
| ^3B3u | 3 | 1.4436434 | 39.28354 | 316843.100 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0791157 | 2.15285 | 17363.890 | 92.70 |
| ^1B2u | 2 | 1.2406254 | 33.75913 | 272285.794 | 17.99 |
| ^1B2u | 3 | 1.4708819 | 40.02473 | 322821.267 | 88.61 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0428026 | 1.16472 | 9394.094 | 98.28 |
| ^3B2u | 2 | 1.2159840 | 33.08861 | 266877.629 | 46.36 |
| ^3B2u | 3 | 1.4436434 | 39.28354 | 316843.100 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2472806 | 33.94023 | 273746.457 | 0.13 |
| ^1B1g | 2 | 1.3617758 | 37.05581 | 298875.246 | 3.28 |
| ^1B1g | 3 | 1.4163276 | 38.54024 | 310847.982 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2472728 | 33.94002 | 273744.737 | 0.53 |
| ^3B1g | 2 | 1.3615387 | 37.04935 | 298823.198 | 14.13 |
| ^3B1g | 3 | 1.3871967 | 37.74754 | 304454.471 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4868723 | 13.24847 | 106856.118 | 97.02 |
| ^1B1u | 2 | 1.0044613 | 27.33278 | 220453.775 | 84.95 |
| ^1B1u | 3 | 1.3046694 | 35.50186 | 286341.841 | 1.36 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0747163 | 2.03313 | 16398.325 | 99.63 |
| ^3B1u | 2 | 0.9399090 | 25.57622 | 206286.178 | 98.44 |
| ^3B1u | 3 | 1.2835018 | 34.92586 | 281696.079 | 96.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1295484 | 3.52519 | 28432.582 | 91.33 |
| ^1B2g | 2 | 1.1905558 | 32.39667 | 261296.783 | 18.84 |
| ^1B2g | 3 | 1.5147242 | 41.21774 | 332443.534 | 84.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1022987 | 2.78369 | 22451.966 | 98.08 |
| ^3B2g | 2 | 1.1627447 | 31.63989 | 255192.954 | 46.09 |
| ^3B2g | 3 | 1.4939851 | 40.65340 | 327891.826 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1295484 | 3.52519 | 28432.582 | 91.33 |
| ^1B3g | 2 | 1.1905558 | 32.39667 | 261296.783 | 18.84 |
| ^1B3g | 3 | 1.5147242 | 41.21774 | 332443.534 | 84.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1022987 | 2.78369 | 22451.966 | 98.08 |
| ^3B3g | 2 | 1.1627447 | 31.63989 | 255192.954 | 46.09 |
| ^3B3g | 3 | 1.4939851 | 40.65340 | 327891.826 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3045487 | 35.49858 | 286315.346 | 1.67 |
| ^1Au | 2 | 1.3046696 | 35.50187 | 286341.876 | 1.36 |
| ^1Au | 3 | 1.3693544 | 37.26203 | 300538.557 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3039031 | 35.48101 | 286173.658 | 16.27 |
| ^3Au | 2 | 1.3045356 | 35.49822 | 286312.476 | 6.35 |
| ^3Au | 3 | 1.3396077 | 36.45258 | 294009.893 | 96.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1682979293
2 ^1Ag -197.9580974006
3 ^1Ag -197.8188846463
1 ^3Ag -198.2211961343
2 ^3Ag -197.7395912790
3 ^3Ag -197.6789686057
1 ^1B3u -198.9870495894
2 ^1B3u -197.8255399218
3 ^1B3u -197.5952833593
1 ^3B3u -199.0233626510
2 ^3B3u -197.8501813325
3 ^3B3u -197.6225218962
1 ^1B2u -198.9870495894
2 ^1B2u -197.8255399218
3 ^1B2u -197.5952833593
1 ^3B2u -199.0233626510
2 ^3B2u -197.8501813325
3 ^3B2u -197.6225218962
1 ^1B1g -197.8188846479
2 ^1B1g -197.7043894610
3 ^1B1g -197.6498376617
1 ^3B1g -197.8188924876
2 ^3B1g -197.7046266109
3 ^3B1g -197.6789686403
1 ^1B1u -198.5792929916
2 ^1B1u -198.0617039761
3 ^1B1u -197.7614958551
1 ^3B1u -198.9914490254
2 ^3B1u -198.1262562995
3 ^3B1u -197.7826635059
1 ^1B2g -198.9366169148
2 ^1B2g -197.8756095398
3 ^1B2g -197.5514410873
1 ^3B2g -198.9638666081
2 ^3B2g -197.9034206294
3 ^3B2g -197.5721801948
1 ^1B3g -198.9366169148
2 ^1B3g -197.8756095398
3 ^1B3g -197.5514410873
1 ^3B3g -198.9638666081
2 ^3B3g -197.9034206294
3 ^3B3g -197.5721801948
1 ^1Au -197.7616165785
2 ^1Au -197.7614956962
3 ^1Au -197.6968108569
1 ^3Au -197.7622621573
2 ^3Au -197.7616296540
3 ^3Au -197.7265576430
Total SCF energy: -198.6170530240
Total RSTAR energy: -199.0661652938
Total CCSD energy: -199.0674124753
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2166980 | 5.89665 | 47559.712 | 0.03 |
| ^1Ag | 2 | 0.2190011 | 5.95932 | 48065.182 | 0.05 |
| ^1Ag | 3 | 0.6189349 | 16.84207 | 135840.502 | 11.59 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8360169 | 22.74918 | 183484.492 | 97.16 |
| ^3Ag | 2 | 1.3231207 | 36.00394 | 290391.417 | 92.08 |
| ^3Ag | 3 | 1.3483780 | 36.69123 | 295934.761 | 42.56 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0646885 | 1.76026 | 14197.483 | 83.92 |
| ^1B3u | 2 | 0.6231103 | 16.95569 | 136756.906 | 15.80 |
| ^1B3u | 3 | 1.0846591 | 29.51508 | 238055.156 | 0.60 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0377754 | 1.02792 | 8290.743 | 96.72 |
| ^3B3u | 2 | 0.5457328 | 14.85014 | 119774.494 | 32.51 |
| ^3B3u | 3 | 1.0567991 | 28.75697 | 231940.581 | 1.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0646885 | 1.76026 | 14197.483 | 83.92 |
| ^1B2u | 2 | 0.6231103 | 16.95569 | 136756.906 | 15.80 |
| ^1B2u | 3 | 1.0846591 | 29.51508 | 238055.156 | 0.60 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0377754 | 1.02792 | 8290.743 | 96.72 |
| ^3B2u | 2 | 0.5457328 | 14.85014 | 119774.494 | 32.51 |
| ^3B2u | 3 | 1.0567991 | 28.75697 | 231940.581 | 1.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2166983 | 5.89666 | 47559.785 | 0.02 |
| ^1B1g | 2 | 0.7202375 | 19.59866 | 158073.859 | 0.07 |
| ^1B1g | 3 | 1.4565777 | 39.63550 | 319681.861 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2135441 | 5.81083 | 46867.507 | 0.06 |
| ^3B1g | 2 | 0.6335765 | 17.24049 | 139053.965 | 0.25 |
| ^3B1g | 3 | 1.4035206 | 38.19174 | 308037.158 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4925822 | 13.40384 | 108109.302 | 92.15 |
| ^1B1u | 2 | 0.7121407 | 19.37833 | 156296.820 | 0.07 |
| ^1B1u | 3 | 0.7573197 | 20.60772 | 166212.457 | 5.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0656818 | 1.78729 | 14415.490 | 99.62 |
| ^3B1u | 2 | 0.2250168 | 6.12302 | 49385.488 | 0.20 |
| ^3B1u | 3 | 0.9235580 | 25.13129 | 202697.550 | 95.79 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0983539 | 2.67635 | 21586.189 | 77.26 |
| ^1B2g | 2 | 0.5865067 | 15.95966 | 128723.341 | 23.03 |
| ^1B2g | 3 | 1.0698536 | 29.11220 | 234805.719 | 0.61 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0871916 | 2.37260 | 19136.351 | 95.07 |
| ^3B2g | 2 | 0.5002612 | 13.61280 | 109794.642 | 44.73 |
| ^3B2g | 3 | 1.0867040 | 29.57072 | 238503.966 | 2.36 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0983539 | 2.67635 | 21586.189 | 77.26 |
| ^1B3g | 2 | 0.5865067 | 15.95966 | 128723.341 | 23.03 |
| ^1B3g | 3 | 1.0698536 | 29.11220 | 234805.719 | 0.61 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0871916 | 2.37260 | 19136.351 | 95.07 |
| ^3B3g | 2 | 0.5002612 | 13.61280 | 109794.642 | 44.73 |
| ^3B3g | 3 | 1.0867040 | 29.57072 | 238503.966 | 2.36 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2224910 | 6.05429 | 48831.140 | 0.02 |
| ^1Au | 2 | 0.7121407 | 19.37833 | 156296.820 | 0.07 |
| ^1Au | 3 | 1.4095100 | 38.35472 | 309351.691 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2239877 | 6.09502 | 49159.623 | 0.07 |
| ^3Au | 2 | 0.6234429 | 16.96474 | 136829.900 | 0.25 |
| ^3Au | 3 | 1.3636905 | 37.10791 | 299295.462 | 98.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8507144831
2 ^1Ag -198.8484113905
3 ^1Ag -198.4484776003
1 ^3Ag -198.2313956086
2 ^3Ag -197.7442918140
3 ^3Ag -197.7190344801
1 ^1B3u -199.0027239814
2 ^1B3u -198.4443021592
3 ^1B3u -197.9827533658
1 ^3B3u -199.0296370707
2 ^3B3u -198.5216797229
3 ^3B3u -198.0106134203
1 ^1B2u -199.0027239814
2 ^1B2u -198.4443021592
3 ^1B2u -197.9827533658
1 ^3B2u -199.0296370707
2 ^3B2u -198.5216797229
3 ^3B2u -198.0106134203
1 ^1B1g -198.8507141478
2 ^1B1g -198.3471749715
3 ^1B1g -197.6108347299
1 ^3B1g -198.8538683998
2 ^3B1g -198.4338359850
3 ^3B1g -197.6638918987
1 ^1B1u -198.5748302460
2 ^1B1u -198.3552717588
3 ^1B1u -198.3100927909
1 ^3B1u -199.0017306705
2 ^3B1u -198.8423956320
3 ^3B1u -198.1438544754
1 ^1B2g -198.9690585606
2 ^1B2g -198.4809057740
3 ^1B2g -197.9975588924
1 ^3B2g -198.9802208458
2 ^3B2g -198.5671512722
3 ^3B2g -197.9807084379
1 ^1B3g -198.9690585606
2 ^1B3g -198.4809057740
3 ^1B3g -197.9975588924
1 ^3B3g -198.9802208458
2 ^3B3g -198.5671512722
3 ^3B3g -197.9807084379
1 ^1Au -198.8449214286
2 ^1Au -198.3552717588
3 ^1Au -197.6579024461
1 ^3Au -198.8434247480
2 ^3Au -198.4439695738
3 ^3Au -197.7037219993
Total SCF energy: -198.6170530240
Total RSTAR energy: -199.0674124753
Total CC3 energy: -199.0859547621
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1267489 | 3.44901 | 27818.171 | 0.03 |
| ^1Ag | 2 | 0.1300827 | 3.53973 | 28549.863 | 0.04 |
| ^1Ag | 3 | 0.5283512 | 14.37717 | 115959.691 | 6.93 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8360795 | 22.75088 | 183498.241 | 96.12 |
| ^3Ag | 2 | 1.2378695 | 33.68414 | 271680.941 | 33.93 |
| ^3Ag | 3 | 1.3193152 | 35.90039 | 289556.206 | 96.72 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0590234 | 1.60611 | 12954.133 | 78.13 |
| ^1B3u | 2 | 0.5311795 | 14.45413 | 116580.426 | 20.13 |
| ^1B3u | 3 | 0.9735624 | 26.49198 | 213672.241 | 0.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0375332 | 1.02133 | 8237.576 | 95.32 |
| ^3B3u | 2 | 0.4485488 | 12.20563 | 98445.090 | 39.14 |
| ^3B3u | 3 | 0.9441422 | 25.69142 | 207215.261 | 1.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0590234 | 1.60611 | 12954.133 | 78.13 |
| ^1B2u | 2 | 0.5311795 | 14.45413 | 116580.426 | 20.13 |
| ^1B2u | 3 | 0.9735624 | 26.49198 | 213672.241 | 0.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0375332 | 1.02133 | 8237.576 | 95.32 |
| ^3B2u | 2 | 0.4485488 | 12.20563 | 98445.090 | 39.14 |
| ^3B2u | 3 | 0.9441422 | 25.69142 | 207215.261 | 1.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1267468 | 3.44896 | 27817.708 | 0.01 |
| ^1B1g | 2 | 0.5338468 | 14.52671 | 117165.826 | 0.03 |
| ^1B1g | 3 | 1.4481827 | 39.40706 | 317839.367 | 89.97 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1220254 | 3.32048 | 26781.475 | 0.05 |
| ^3B1g | 2 | 0.4473170 | 12.17212 | 98174.737 | 0.11 |
| ^3B1g | 3 | 1.3927130 | 37.89765 | 305665.171 | 95.98 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4603119 | 12.52572 | 101026.791 | 86.12 |
| ^1B1u | 2 | 0.5242894 | 14.26664 | 115068.229 | 0.03 |
| ^1B1u | 3 | 0.5979597 | 16.27131 | 131236.974 | 11.09 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0779948 | 2.12235 | 17117.875 | 99.57 |
| ^3B1u | 2 | 0.1366371 | 3.71809 | 29988.386 | 0.88 |
| ^3B1u | 3 | 0.9148687 | 24.89484 | 200790.465 | 92.59 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0841378 | 2.28951 | 18466.108 | 68.07 |
| ^1B2g | 2 | 0.5020324 | 13.66100 | 110183.378 | 30.31 |
| ^1B2g | 3 | 0.9619257 | 26.17533 | 211118.296 | 0.46 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0795601 | 2.16494 | 17461.421 | 91.97 |
| ^3B2g | 2 | 0.4091171 | 11.13264 | 89790.824 | 55.41 |
| ^3B2g | 3 | 0.9759168 | 26.55605 | 214188.968 | 1.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0841378 | 2.28951 | 18466.108 | 68.07 |
| ^1B3g | 2 | 0.5020324 | 13.66100 | 110183.378 | 30.31 |
| ^1B3g | 3 | 0.9619257 | 26.17533 | 211118.296 | 0.46 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0795601 | 2.16494 | 17461.421 | 91.97 |
| ^3B3g | 2 | 0.4091171 | 11.13264 | 89790.824 | 55.41 |
| ^3B3g | 3 | 0.9759168 | 26.55605 | 214188.968 | 1.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1338562 | 3.64241 | 29378.045 | 0.01 |
| ^1Au | 2 | 0.5242881 | 14.26661 | 115067.944 | 0.03 |
| ^1Au | 3 | 1.4042407 | 38.21133 | 308195.212 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1354038 | 3.68453 | 29717.701 | 0.05 |
| ^3Au | 2 | 0.4344071 | 11.82082 | 95341.342 | 0.10 |
| ^3Au | 3 | 1.3570292 | 36.92664 | 297833.483 | 97.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9592058486
2 ^1Ag -198.9558720144
3 ^1Ag -198.5576035280
1 ^3Ag -198.2498752496
2 ^3Ag -197.8480852996
3 ^3Ag -197.7666396012
1 ^1B3u -199.0269313865
2 ^1B3u -198.5547752532
3 ^1B3u -198.1123923881
1 ^3B3u -199.0484216038
2 ^3B3u -198.6374059254
3 ^3B3u -198.1418125563
1 ^1B2u -199.0269313865
2 ^1B2u -198.5547752532
3 ^1B2u -198.1123923881
1 ^3B2u -199.0484216038
2 ^3B2u -198.6374059254
3 ^3B2u -198.1418125563
1 ^1B1g -198.9592079576
2 ^1B1g -198.5521079723
3 ^1B1g -197.6377720343
1 ^3B1g -198.9639293825
2 ^3B1g -198.6386377424
3 ^3B1g -197.6932417549
1 ^1B1u -198.6256428275
2 ^1B1u -198.5616653290
3 ^1B1u -198.4879951059
1 ^3B1u -199.0079599834
2 ^3B1u -198.9493176209
3 ^3B1u -198.1710860817
1 ^1B2g -199.0018169813
2 ^1B2g -198.5839223476
3 ^1B2g -198.1240290189
1 ^3B2g -199.0063946738
2 ^3B2g -198.6768376604
3 ^3B2g -198.1100380086
1 ^1B3g -199.0018169813
2 ^1B3g -198.5839223476
3 ^1B3g -198.1240290189
1 ^3B3g -199.0063946738
2 ^3B3g -198.6768376604
3 ^3B3g -198.1100380086
1 ^1Au -198.9520985395
2 ^1Au -198.5616666260
3 ^1Au -197.6817140382
1 ^3Au -198.9505509524
2 ^3Au -198.6515476425
3 ^3Au -197.7289255533
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1502.620 310.686
Date and time (Linux) : Wed Oct 9 10:09:08 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 3 seconds
Total wall time used in DALTON: 5 minutes 11 seconds
Date and time (Linux) : Wed Oct 9 10:09:08 2019
Host name : nazare089.cluster
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