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BSE-PES/Data/diatomics/F2/DZ/f2_f2-22.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:46:24 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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 1.10000000 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 1.1000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
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: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.874629 0.000000 1.000000 0.000000
IC 12.874629 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39253.87 MHz ( 1.309368 cm-1)
@ Nuclear repulsion energy : 36.818181818182 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
-26.391465 -1.938391 -0.768459
Huckel EHT eigenvalues for symmetry : 2
-0.840192
Huckel EHT eigenvalues for symmetry : 3
-0.840192
Huckel EHT eigenvalues for symmetry : 5
-26.392756 -1.391026 -0.488304
Huckel EHT eigenvalues for symmetry : 6
-0.619808
Huckel EHT eigenvalues for symmetry : 7
-0.619808
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:46:24 2019
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.430936762 2.69D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999909
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.635677476 5.05D-01 -2.05D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992935
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.646174122 1.33D-01 -1.05D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997284
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.647034322 3.40D-02 -8.60D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995835
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.647094994 4.39D-03 -6.07D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996089
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.647096073 4.82D-04 -1.08D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996064
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.647096090 4.24D-05 -1.64D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996065
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.647096090 3.39D-06 -1.23D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996065
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.647096090 4.01D-07 -6.82D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.647096089773 4.01D-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 -26.39998202 -1.95645832 -0.84776410 1.47783323 1.58620492
3.77334203 3.77585457 7.48440628
2 B3u -0.88426175 1.34770902 3.35209363
3 B2u -0.88426175 1.34770902 3.35209363
4 B1g 3.77334203
5 B1u -26.39946987 -1.41544373 0.37535507 1.30402431 2.29699818
4.00170297 5.50063200 8.27545085
6 B2g -0.59633372 1.49138246 4.62871595
7 B3g -0.59633372 1.49138246 4.62871595
8 Au 4.00170297
E(LUMO) : 0.37535507 au (symmetry 5)
- E(HOMO) : -0.59633372 au (symmetry 7)
------------------------------------------
gap : 0.97168879 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.647096089773
@ Nuclear repulsion: 36.818181818182
@ Electronic energy: -235.465277907955
@ Final gradient norm: 0.000000400680
Date and time (Linux) : Wed Oct 9 09:46:24 2019
Host name : nazare090.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 0.7075 -0.0020 -0.0043 -0.2368 -0.3023 0.0000 0.1221
2 F :s 0.0031 0.6425 0.2098 -1.0790 -1.2470 0.0000 0.6385
3 F :s -0.0008 -0.0752 0.1280 1.4745 1.4222 0.0000 -0.4802
4 F :pz -0.0016 -0.1955 0.6715 -0.6939 0.5790 -0.0000 -0.4216
5 F :pz 0.0012 0.0479 -0.0515 0.9159 -0.7718 -0.0000 0.4037
6 F :dxx -0.0005 -0.0029 0.0034 -0.0687 -0.0430 -0.3503 0.1704
7 F :dyy -0.0005 -0.0029 0.0034 -0.0687 -0.0430 0.3503 0.1704
8 F :dzz -0.0007 0.0174 -0.0258 -0.0423 -0.1717 -0.0000 -0.3738
Orbital 8
1 F :s 0.3649
2 F :s 2.7729
3 F :s -0.8586
4 F :pz 0.0223
5 F :pz -0.0557
6 F :dxx -0.5963
7 F :dyy -0.5963
8 F :dzz -0.4877
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6744 -0.9596 0.0442
2 F :px -0.0286 1.0666 0.0342
3 F :dxz -0.0233 0.0136 0.6675
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6744 -0.9596 0.0442
2 F :py -0.0286 1.0666 0.0342
3 F :dyz -0.0233 0.0136 0.6675
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7005
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0018 0.0057 0.0091 0.5697 0.0000 0.2170
2 F :s 0.0027 0.7208 -0.3276 0.1615 2.2060 0.0000 0.5878
3 F :s -0.0020 0.0574 -0.5667 0.6245 -4.2781 -0.0000 -1.9904
4 F :pz -0.0013 0.1482 0.7008 0.9260 -0.1087 0.0000 0.2098
5 F :pz 0.0017 -0.0395 0.5439 -1.7145 1.4585 0.0000 0.8969
6 F :dxx -0.0004 0.0012 -0.0014 0.0003 0.0915 0.3569 0.3154
7 F :dyy -0.0004 0.0012 -0.0014 0.0003 0.0915 -0.3569 0.3154
8 F :dzz -0.0004 -0.0057 0.0118 0.0392 0.1215 0.0000 -0.4773
Orbital 8
1 F :s 0.3074
2 F :s 2.6262
3 F :s 0.1191
4 F :pz 0.1093
5 F :pz -0.5045
6 F :dxx -0.6032
7 F :dyy -0.6032
8 F :dzz -0.6620
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7597 -0.9079 0.0622
2 F :px 0.0340 1.4157 -0.2417
3 F :dxz 0.0012 0.0215 0.7707
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7597 -0.9079 0.0622
2 F :py 0.0340 1.4157 -0.2417
3 F :dyz 0.0012 0.0215 0.7707
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7139
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 09:46:24 2019
Host name : nazare090.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -199.0257732521792775
Iter. 1: Coupled cluster CC2 energy : -199.0257641990860691
Iter. 2: Coupled cluster CC2 energy : -199.0278149282787012
Iter. 3: Coupled cluster CC2 energy : -199.0279773787550255
Iter. 4: Coupled cluster CC2 energy : -199.0279727018411506
Iter. 5: Coupled cluster CC2 energy : -199.0279720370505743
Iter. 6: Coupled cluster CC2 energy : -199.0279727036684960
Iter. 7: Coupled cluster CC2 energy : -199.0279726852191686
Iter. 8: Coupled cluster CC2 energy : -199.0279726827555180
CC2 energy converged to within 0.10D-07 is -199.027972682756
Final 2-norm of the CC vector function: 6.02875945D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6470960898
Total MP2 energy: -199.0257732522
Total CC2 energy: -199.0279726828
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.818
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1848483706 32.2413642425
2 1.5367924532 41.8182498957
3 1.6103282352 43.8192603131
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.843124312170772
@@ 1 2 -197.491180229530102
@@ 1 3 -197.417644447521894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3736 %
Double Excitation Contribution : 4.6264 %
||T1||/||T2|| : 4.5404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.966632 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.059190 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.110312 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.046615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9604 %
Double Excitation Contribution : 2.0396 %
||T1||/||T2|| : 6.9303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.678049 |
| 7 7 | 1 1 | 34 | | -0.678049 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.044455 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.044455 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.033905 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.033905 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.030140 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.030140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197950
Printed all double excitations greater than 0.028563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3690 %
Double Excitation Contribution : 5.6310 %
||T1||/||T2|| : 4.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.381238 |
| 3 3 | 1 1 | 18 | | 0.381238 |
| 6 6 | 1 1 | 32 | | -0.565812 |
| 7 7 | 1 1 | 34 | | -0.565812 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.072787 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.072787 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.085283 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.085283 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.076962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194287
Printed all double excitations greater than 0.047459
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0867829153 29.5728674605
2 1.3979759087 38.0408595673
3 1.4733315687 40.0913913856
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.941189767475322
@@ 1 2 -197.629996774076460
@@ 1 3 -197.554641114017926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1124 %
Double Excitation Contribution (+/-): 0.2137 % / 0.6739 %
||T1||/||T2|| : 10.5672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.978338 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.031171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7405 %
Double Excitation Contribution (+/-): 0.0976 % / 0.1619 %
||T1||/||T2|| : 19.6037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.371963 |
| 3 3 | 1 1 | 18 | | 0.371963 |
| 6 6 | 1 1 | 32 | | 0.577972 |
| 7 7 | 1 1 | 34 | | 0.577972 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011228 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.011289 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011228 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.011289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199740
Printed all double excitations greater than 0.010189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5937 %
Double Excitation Contribution (+/-): 0.1296 % / 0.2767 %
||T1||/||T2|| : 15.6565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.317542 |
| 3 3 | 1 1 | 18 | | 0.317542 |
| 6 6 | 1 1 | 32 | | -0.630090 |
| 7 7 | 1 1 | 34 | | 0.630090 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.014993 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.015455 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.014993 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.015455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.012748
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3752274809 10.2104591480
2 1.3167502214 35.8305961825
3 1.6973777955 46.1879993426
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.652745201888592
@@ 2 2 -197.711222461375996
@@ 2 3 -197.330594887264766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5183 %
Double Excitation Contribution : 2.4817 %
||T1||/||T2|| : 6.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.979025 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.040746 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.080111 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.039444 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.038709 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.037286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.031507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1582 %
Double Excitation Contribution : 3.8418 %
||T1||/||T2|| : 5.0030
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 | 18 | | 0.967602 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.041033 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.048214 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.043311 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.067045 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.040316 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.075067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8057 %
Double Excitation Contribution : 2.1943 %
||T1||/||T2|| : 6.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.986712 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 2 2 2 | 16 8 | 1281 | 0.029888 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.064832 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.062029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197794
Printed all double excitations greater than 0.029626
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3117027967 8.4818645603
2 1.2888339362 35.0709554217
3 1.6713816034 45.4806069723
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.716269886057859
@@ 2 2 -197.739138746521661
@@ 2 3 -197.356591079330030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2380 %
Double Excitation Contribution (+/-): 0.2065 % / 0.5555 %
||T1||/||T2|| : 11.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986179 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.018614 |
| 8 4 5 2 | 1 1 2 1 | 9 7 | (+) 892 | 0.017774 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.035767 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024954 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.018949 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | -0.017976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7597 %
Double Excitation Contribution (+/-): 0.3948 % / 0.8455 %
||T1||/||T2|| : 8.9232
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 | 18 | | 0.970055 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.035043 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.031918 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.034565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2680 %
Double Excitation Contribution (+/-): 0.2195 % / 0.5126 %
||T1||/||T2|| : 11.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.965869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.021223 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.018680 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.025983 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.026118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017112
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3752274809 10.2104591480
2 1.3167502214 35.8305961825
3 1.6973777955 46.1879993426
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.652745201888592
@@ 3 2 -197.711222461375996
@@ 3 3 -197.330594887264738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5183 %
Double Excitation Contribution : 2.4817 %
||T1||/||T2|| : 6.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.979025 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.040746 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.080111 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.037286 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.038709 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.039444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.031507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1582 %
Double Excitation Contribution : 3.8418 %
||T1||/||T2|| : 5.0030
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 | 19 | | 0.967602 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.043311 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.041033 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.048214 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.067045 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.040316 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.075067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8057 %
Double Excitation Contribution : 2.1943 %
||T1||/||T2|| : 6.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.986712 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 1 2 1 2 | 18 8 | 1283 | 0.029888 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.064832 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.062029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197794
Printed all double excitations greater than 0.029626
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3117027967 8.4818645603
2 1.2888339362 35.0709554217
3 1.6713816034 45.4806069723
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.716269886057887
@@ 3 2 -197.739138746521661
@@ 3 3 -197.356591079330030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2380 %
Double Excitation Contribution (+/-): 0.2065 % / 0.5555 %
||T1||/||T2|| : 11.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986179 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.018614 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 937 | 0.017774 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.035767 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | -0.017976 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.018949 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7597 %
Double Excitation Contribution (+/-): 0.3948 % / 0.8455 %
||T1||/||T2|| : 8.9232
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 | 19 | | 0.970055 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.035043 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.031918 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.034565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2680 %
Double Excitation Contribution (+/-): 0.2195 % / 0.5126 %
||T1||/||T2|| : 11.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.965869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.021223 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.018680 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.025983 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.026118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017112
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.421
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5250187988 41.4978724615
2 1.5367922745 41.8182450324
3 1.6546442780 45.0251611793
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.502953883956053
@@ 4 2 -197.491180408254081
@@ 4 3 -197.373328404761907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3030 %
Double Excitation Contribution : 1.6970 %
||T1||/||T2|| : 7.6110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.222368 |
| 3 2 | 1 1 | 4 | | -0.222368 |
| 6 7 | 1 1 | 12 | | 0.664862 |
| 7 6 | 1 1 | 10 | | -0.664862 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.040196 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.040196 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.027656 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6435 %
Double Excitation Contribution : 2.3565 %
||T1||/||T2|| : 6.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.676951 |
| 7 6 | 1 1 | 10 | | 0.676951 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.055614 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.044386 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.044386 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.033849 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.033849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7828 %
Double Excitation Contribution : 5.2172 %
||T1||/||T2|| : 4.2623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.660028 |
| 3 2 | 1 1 | 4 | | -0.660028 |
| 6 7 | 1 1 | 12 | | -0.195581 |
| 7 6 | 1 1 | 10 | | 0.195581 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.058947 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.058947 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.089255 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.089255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045682
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4733319790 40.0914025504
2 1.5251096788 41.5003454325
3 1.6394486274 44.6116664919
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.554640703720338
@@ 4 2 -197.502863003944782
@@ 4 3 -197.388524055385631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.0914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5937 %
Double Excitation Contribution (+/-): 0.1296 % / 0.2766 %
||T1||/||T2|| : 15.6567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.317543 |
| 3 2 | 1 1 | 4 | | 0.317543 |
| 6 7 | 1 1 | 12 | | 0.630090 |
| 7 6 | 1 1 | 10 | | 0.630090 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.014994 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015456 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.014994 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.015456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.012748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2656 %
Double Excitation Contribution (+/-): 0.2267 % / 0.5078 %
||T1||/||T2|| : 11.6259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.222885 |
| 3 2 | 1 1 | 4 | | -0.222885 |
| 6 7 | 1 1 | 12 | | 0.668297 |
| 7 6 | 1 1 | 10 | | -0.668297 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.026685 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.019526 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.020224 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.019526 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.020224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5879 %
Double Excitation Contribution (+/-): 0.9479 % / 1.4642 %
||T1||/||T2|| : 6.3606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.631244 |
| 3 2 | 1 1 | 4 | | -0.631244 |
| 6 7 | 1 1 | 12 | | 0.298984 |
| 7 6 | 1 1 | 10 | | 0.298984 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.043786 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.043786 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.031093 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.032733 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.031093 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.032733 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.046805 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.046805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031062
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8195216888 22.3003195435
2 1.3790377362 37.5255256810
3 1.4724851565 40.0683593371
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.208450993910844
@@ 5 2 -197.648934946509797
@@ 5 3 -197.555487526251170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4354 %
Double Excitation Contribution : 2.5646 %
||T1||/||T2|| : 6.1638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.957274 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.092757 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.043595 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.034606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4691 %
Double Excitation Contribution : 2.5309 %
||T1||/||T2|| : 6.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.695329 |
| 3 7 | 1 1 | 35 | | -0.695329 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.052191 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.052191 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.039302 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.039302 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.044230 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.044230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9020 %
Double Excitation Contribution : 4.0980 %
||T1||/||T2|| : 4.8376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.580989 |
| 3 7 | 1 1 | 35 | | 0.580989 |
| 5 1 | 1 2 | 7 | | -0.334348 |
| 5 1 | 2 3 | 14 | | 0.374417 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.064383 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.064383 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.054565 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.042345 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042027 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042027 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.040532 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.040532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040487
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5829971965 15.8641607081
2 1.2643805479 34.4055448768
3 1.3307148675 36.2105935342
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.444975486226411
@@ 5 2 -197.763592134845283
@@ 5 3 -197.697257815226379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5524 %
Double Excitation Contribution (+/-): 0.1264 % / 0.3212 %
||T1||/||T2|| : 14.9131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.984661 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.013871 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199552
Printed all double excitations greater than 0.013381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4036 %
Double Excitation Contribution (+/-): 0.2302 % / 0.3662 %
||T1||/||T2|| : 12.9101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.666646 |
| 3 7 | 1 1 | 35 | | 0.666646 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.022381 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.022381 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.018402 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.018402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1844 %
Double Excitation Contribution (+/-): 0.3033 % / 0.5124 %
||T1||/||T2|| : 11.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.694605 |
| 3 7 | 1 1 | 35 | | 0.694605 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.023906 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.023906 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.022953 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.022953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018063
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6382271959 17.3670454418
2 1.4950249906 40.6816994221
3 1.5767218034 42.9047827844
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.389745486823557
@@ 6 2 -197.532947692178340
@@ 6 3 -197.451250879359634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3985 %
Double Excitation Contribution : 3.6015 %
||T1||/||T2|| : 5.1736
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 | 7 | | 0.973729 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.053712 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.112246 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.046077 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056406 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.048394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7170 %
Double Excitation Contribution : 2.2830 %
||T1||/||T2|| : 6.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.880146 |
| 5 2 | 2 1 | 8 | | -0.410982 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.055713 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.036459 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.030369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.030219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7162 %
Double Excitation Contribution : 3.2838 %
||T1||/||T2|| : 5.4270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.249656 |
| 1 6 | 2 1 | 19 | | 0.939538 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.050216 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.069617 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.052807 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.043349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036243
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5869055535 15.9705125115
2 1.4437636737 39.2868080344
3 1.5551231069 42.3170523550
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.441067129247415
@@ 6 2 -197.584209009018537
@@ 6 3 -197.472849575880645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0574 %
Double Excitation Contribution (+/-): 0.2226 % / 0.7200 %
||T1||/||T2|| : 10.2512
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 | 7 | | 0.985418 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.046703 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.021870 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027707 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.023561 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.021753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3611 %
Double Excitation Contribution (+/-): 0.1888 % / 0.4501 %
||T1||/||T2|| : 12.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.879515 |
| 5 2 | 2 1 | 8 | | -0.449309 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.022079 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.016051 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.023091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9036 %
Double Excitation Contribution (+/-): 0.3521 % / 0.7443 %
||T1||/||T2|| : 9.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.957742 |
| 5 2 | 2 1 | 8 | | 0.216490 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.030446 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.034073 |
| 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.035119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020942
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6382271959 17.3670454418
2 1.4950249906 40.6816994221
3 1.5767218034 42.9047827844
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.389745486823557
@@ 7 2 -197.532947692178368
@@ 7 3 -197.451250879359634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3985 %
Double Excitation Contribution : 3.6015 %
||T1||/||T2|| : 5.1736
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 | 8 | | 0.973729 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.053712 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.112246 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.046077 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056406 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.048394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7170 %
Double Excitation Contribution : 2.2830 %
||T1||/||T2|| : 6.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.880146 |
| 5 3 | 2 1 | 9 | | -0.410982 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.055713 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.036459 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.030369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.030219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7162 %
Double Excitation Contribution : 3.2838 %
||T1||/||T2|| : 5.4270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.249656 |
| 1 7 | 2 1 | 20 | | 0.939538 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.050216 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.069617 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.043349 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.052807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036243
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5869055535 15.9705125115
2 1.4437636737 39.2868080344
3 1.5551231069 42.3170523550
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.441067129247415
@@ 7 2 -197.584209009018537
@@ 7 3 -197.472849575880673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0574 %
Double Excitation Contribution (+/-): 0.2226 % / 0.7200 %
||T1||/||T2|| : 10.2512
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 | 8 | | 0.985418 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.046703 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.021870 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027707 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.021753 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.023561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3611 %
Double Excitation Contribution (+/-): 0.1888 % / 0.4501 %
||T1||/||T2|| : 12.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.879515 |
| 5 3 | 2 1 | 9 | | -0.449309 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.022079 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.016051 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9036 %
Double Excitation Contribution (+/-): 0.3521 % / 0.7443 %
||T1||/||T2|| : 9.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.957742 |
| 5 3 | 2 1 | 9 | | 0.216490 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.030446 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.034073 |
| 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.035119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020942
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3717419367 37.3269968766
2 1.3790375945 37.5255218248
3 1.8074590850 49.1834636057
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.656230746050824
@@ 8 2 -197.648935088223908
@@ 8 3 -197.220513597757162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6161 %
Double Excitation Contribution : 2.3839 %
||T1||/||T2|| : 6.3990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.694697 |
| 3 6 | 1 1 | 10 | | 0.694703 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.051253 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.051253 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.038088 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.038085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4691 %
Double Excitation Contribution : 2.5309 %
||T1||/||T2|| : 6.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.695318 |
| 3 6 | 1 1 | 10 | | 0.695339 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.052190 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.052189 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.039304 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.039302 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.032803 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.032804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3262 %
Double Excitation Contribution : 4.6738 %
||T1||/||T2|| : 4.5162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.689125 |
| 7 2 | 1 1 | 4 | | -0.688884 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.056353 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.056374 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.080369 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.080399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043238
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3307153963 36.2106079222
2 1.3720636434 37.3357509605
3 1.7846984099 48.5641141297
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.697257286478902
@@ 8 2 -197.655909039375928
@@ 8 3 -197.243274272892563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1844 %
Double Excitation Contribution (+/-): 0.3033 % / 0.5124 %
||T1||/||T2|| : 11.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.694604 |
| 3 6 | 1 1 | 10 | | 0.694607 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.023905 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.023904 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.022951 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.022951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0156 %
Double Excitation Contribution (+/-): 0.3658 % / 0.6187 %
||T1||/||T2|| : 10.0290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.699683 |
| 3 6 | 1 1 | 10 | | -0.699680 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.025820 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.025820 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.024790 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.024790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9675 %
Double Excitation Contribution (+/-): 0.7748 % / 1.2577 %
||T1||/||T2|| : 6.9427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.694392 |
| 7 2 | 1 1 | 4 | | -0.694390 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.030181 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.030182 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.038703 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.041652 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.038703 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.041652 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.028917 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.028918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028513
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0279726827555180
Iter. 1: Coupled cluster CCSD energy : -199.0278447689868813
Iter. 2: Coupled cluster CCSD energy : -199.0330767710998430
Iter. 3: Coupled cluster CCSD energy : -199.0332971180389450
Iter. 4: Coupled cluster CCSD energy : -199.0333612717741403
Iter. 5: Coupled cluster CCSD energy : -199.0333554935935183
Iter. 6: Coupled cluster CCSD energy : -199.0333456806656898
Iter. 7: Coupled cluster CCSD energy : -199.0333452519421940
Iter. 8: Coupled cluster CCSD energy : -199.0333451092590735
Iter. 9: Coupled cluster CCSD energy : -199.0333451097197894
CCSD energy converged to within 0.10D-07 is -199.033345109720
Final 2-norm of the CC vector function: 8.96879216D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6470960898
Total RSTAR energy: -199.0279726828
Total CCSD energy: -199.0333451097
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8842184272 24.0608073494
2 0.8943107874 24.3354344392
3 1.1577465369 31.5038858335
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.149126682472172
@@ 1 2 -198.139034322314359
@@ 1 3 -197.875598572815392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3255 %
Double Excitation Contribution : 99.6745 %
||T1||/||T2|| : 0.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.037978 |
| 7 7 | 1 1 | 34 | | 0.037978 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.648894 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.648894 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.223298 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.223298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.011410
Printed all double excitations greater than 0.199674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5409 %
Double Excitation Contribution : 95.4591 %
||T1||/||T2|| : 0.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.203443 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.629766 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.629766 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.226686 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.226686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.042619
Printed all double excitations greater than 0.195406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3861 %
Double Excitation Contribution : 10.6139 %
||T1||/||T2|| : 2.9020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.935855 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.211468 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.067982 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.100480 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.100480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.189088
Printed all double excitations greater than 0.065158
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0769185936 29.3044456131
2 1.3915610559 37.8663025439
3 1.4686211917 39.9632155062
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.956426516127948
@@ 1 2 -197.641784053811278
@@ 1 3 -197.564723918019979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8343 %
Double Excitation Contribution (+/-): 0.1801 % / 0.9856 %
||T1||/||T2|| : 9.2079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.976869 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.039061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6602 %
Double Excitation Contribution (+/-): 0.0973 % / 0.2425 %
||T1||/||T2|| : 17.1255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.385867 |
| 3 3 | 1 1 | 18 | | 0.385867 |
| 6 6 | 1 1 | 32 | | 0.569073 |
| 7 7 | 1 1 | 34 | | 0.569073 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012072 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5500 %
Double Excitation Contribution (+/-): 0.0918 % / 0.3582 %
||T1||/||T2|| : 14.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.343812 |
| 3 3 | 1 1 | 18 | | 0.343812 |
| 6 6 | 1 1 | 32 | | -0.615973 |
| 7 7 | 1 1 | 34 | | 0.615973 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.015119 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014878 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199550
Printed all double excitations greater than 0.013416
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3732660377 10.1570855646
2 1.3100441898 35.6481157806
3 1.4748317698 40.1322139329
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.660079072010745
@@ 2 2 -197.723300919922025
@@ 2 3 -197.558513339925838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6721 %
Double Excitation Contribution : 3.3279 %
||T1||/||T2|| : 5.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.974532 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.051600 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.109295 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.037364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5250 %
Double Excitation Contribution : 6.4750 %
||T1||/||T2|| : 3.8005
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 | 18 | | 0.953439 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.082275 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.057459 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.085744 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.058376 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.055842 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.075567 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.098910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193417
Printed all double excitations greater than 0.050892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2242 %
Double Excitation Contribution : 96.7758 %
||T1||/||T2|| : 0.1825
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 | 8 | | 0.038881 |
| 2 1 | 1 3 | 5 | | -0.077356 |
| 5 6 | 1 1 | 17 | | 0.110887 |
| 5 6 | 2 1 | 18 | | -0.103110 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.397047 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.876540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.035912
Printed all double excitations greater than 0.196749
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088386694 8.4039276927
2 1.2818116609 34.8798695884
3 1.4383714774 39.1400789088
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.724506440292828
@@ 2 2 -197.751533448860869
@@ 2 3 -197.594973632298036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1032 %
Double Excitation Contribution (+/-): 0.1609 % / 0.7359 %
||T1||/||T2|| : 10.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.985001 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.044497 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2859 %
Double Excitation Contribution (+/-): 0.3096 % / 1.4044 %
||T1||/||T2|| : 7.5724
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 | 18 | | 0.965291 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | -0.026406 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.038129 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.032538 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.030892 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.029924 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.028443 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.026448 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.046832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5200 %
Double Excitation Contribution (+/-): 1.6410 % / 88.8389 %
||T1||/||T2|| : 0.3244
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 | 8 | | -0.100009 |
| 2 1 | 1 3 | 5 | | -0.170087 |
| 5 6 | 1 1 | 17 | | -0.136774 |
| 5 6 | 2 1 | 18 | | 0.169981 |
| 5 6 | 3 1 | 19 | | 0.069099 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.373221 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.841559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.061709
Printed all double excitations greater than 0.190242
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3732660377 10.1570855646
2 1.3100441898 35.6481157806
3 1.4748317698 40.1322139329
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.660079072010774
@@ 3 2 -197.723300919922025
@@ 3 3 -197.558513339925838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6721 %
Double Excitation Contribution : 3.3279 %
||T1||/||T2|| : 5.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.974532 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.051600 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.109295 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.037364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196644
Printed all double excitations greater than 0.036485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5250 %
Double Excitation Contribution : 6.4750 %
||T1||/||T2|| : 3.8005
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 | 19 | | 0.953439 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.058376 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.057459 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.085744 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.082275 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.055842 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.075567 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.098910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.193417
Printed all double excitations greater than 0.050892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2242 %
Double Excitation Contribution : 96.7758 %
||T1||/||T2|| : 0.1825
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 | 9 | | 0.038881 |
| 3 1 | 1 3 | 5 | | -0.077356 |
| 5 7 | 1 1 | 18 | | 0.110887 |
| 5 7 | 2 1 | 19 | | -0.103110 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.397047 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.876540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.035912
Printed all double excitations greater than 0.196749
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088386694 8.4039276927
2 1.2818116609 34.8798695884
3 1.4383714774 39.1400789088
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.724506440292828
@@ 3 2 -197.751533448860869
@@ 3 3 -197.594973632298036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1032 %
Double Excitation Contribution (+/-): 0.1609 % / 0.7359 %
||T1||/||T2|| : 10.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.985001 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.044497 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2859 %
Double Excitation Contribution (+/-): 0.3096 % / 1.4044 %
||T1||/||T2|| : 7.5724
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 | 19 | | 0.965291 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.030892 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.032538 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | -0.026406 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.038129 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.029924 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.028443 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.026448 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.046832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5200 %
Double Excitation Contribution (+/-): 1.6410 % / 88.8389 %
||T1||/||T2|| : 0.3244
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 | 9 | | -0.100009 |
| 3 1 | 1 3 | 5 | | -0.170087 |
| 5 7 | 1 1 | 18 | | -0.136774 |
| 5 7 | 2 1 | 19 | | 0.169981 |
| 5 7 | 3 1 | 20 | | 0.069099 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.373221 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.841559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.061709
Printed all double excitations greater than 0.190242
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8842185857 24.0608116602
2 1.5226792802 41.4342109209
3 1.5310008908 41.6606534662
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.149126524051297
@@ 4 2 -197.510665829561106
@@ 4 3 -197.502344218890272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1674 %
Double Excitation Contribution : 99.8326 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.027239 |
| 7 6 | 1 1 | 10 | | -0.027239 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.930865 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.320336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.008184
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2098 %
Double Excitation Contribution : 1.7902 %
||T1||/||T2|| : 7.4067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.265560 |
| 3 2 | 1 1 | 4 | | -0.265560 |
| 6 7 | 1 1 | 12 | | 0.648462 |
| 7 6 | 1 1 | 10 | | -0.648462 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.036744 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.036744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6996 %
Double Excitation Contribution : 11.3004 %
||T1||/||T2|| : 2.8017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.246263 |
| 3 2 | 1 1 | 4 | | 0.246263 |
| 6 7 | 1 1 | 12 | | 0.618710 |
| 7 6 | 1 1 | 10 | | 0.618710 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.287532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.188361
Printed all double excitations greater than 0.067232
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8586452133 23.3649247994
2 1.4686216105 39.9632269034
3 1.4967566308 40.7288197503
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.174699896409862
@@ 4 2 -197.564723499182890
@@ 4 3 -197.536588478891531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6620 %
Double Excitation Contribution (+/-): 0.0914 % / 99.2467 %
||T1||/||T2|| : 0.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.054709 |
| 7 6 | 1 1 | 10 | | 0.054709 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.943169 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.270052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.016272
Printed all double excitations greater than 0.199337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5501 %
Double Excitation Contribution (+/-): 0.0918 % / 0.3582 %
||T1||/||T2|| : 14.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.343815 |
| 3 2 | 1 1 | 4 | | 0.343815 |
| 6 7 | 1 1 | 12 | | 0.615972 |
| 7 6 | 1 1 | 10 | | 0.615972 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014875 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199550
Printed all double excitations greater than 0.013415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1437 %
Double Excitation Contribution (+/-): 0.0968 % / 29.7594 %
||T1||/||T2|| : 1.5328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.314214 |
| 3 2 | 1 1 | 4 | | -0.314214 |
| 6 7 | 1 1 | 12 | | 0.501765 |
| 7 6 | 1 1 | 10 | | -0.501765 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.125696 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.511605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.167504
Printed all double excitations greater than 0.109282
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8165603243 22.2197367163
2 1.3749303068 37.4137568402
3 1.4111364200 38.3989752982
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.216784785378053
@@ 5 2 -197.658414802921556
@@ 5 3 -197.622208689685067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3996 %
Double Excitation Contribution : 3.6004 %
||T1||/||T2|| : 5.1745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.950985 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.122645 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.046423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7813 %
Double Excitation Contribution : 9.2187 %
||T1||/||T2|| : 3.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.668566 |
| 3 7 | 1 1 | 35 | | -0.668566 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.175086 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.175086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.190558
Printed all double excitations greater than 0.060725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.2548 %
Double Excitation Contribution : 57.7452 %
||T1||/||T2|| : 0.8554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.315479 |
| 3 7 | 1 1 | 35 | | 0.315479 |
| 5 1 | 1 2 | 7 | | -0.446957 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.503747 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.503747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.130007
Printed all double excitations greater than 0.151981
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5764043737 15.6847608718
2 1.0151787794 27.6244198089
3 1.0186359514 27.7184942425
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.456940736066429
@@ 5 2 -198.018166330288096
@@ 5 3 -198.014709158362763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4663 %
Double Excitation Contribution (+/-): 0.1120 % / 0.4218 %
||T1||/||T2|| : 13.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.983647 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016635 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.014611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2264 %
Double Excitation Contribution (+/-): 0.0949 % / 98.6786 %
||T1||/||T2|| : 0.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.071719 |
| 3 7 | 1 1 | 35 | | -0.071719 |
| 6 2 | 1 1 | 19 | | -0.025897 |
| 7 3 | 1 1 | 21 | | 0.025897 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.693459 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.693459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.022149
Printed all double excitations greater than 0.198770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1266 %
Double Excitation Contribution (+/-): 0.0921 % / 97.7813 %
||T1||/||T2|| : 0.1474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.086159 |
| 3 7 | 1 1 | 35 | | -0.086159 |
| 5 1 | 1 2 | 7 | | -0.061103 |
| 5 1 | 1 3 | 13 | | -0.033947 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.690102 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.690102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.029165
Printed all double excitations greater than 0.197862
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6243087388 16.9883049579
2 1.2681077140 34.5069662241
3 1.4853749221 40.4191077017
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.409036370892210
@@ 6 2 -197.765237395763847
@@ 6 3 -197.547970187597684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9015 %
Double Excitation Contribution : 7.0985 %
||T1||/||T2|| : 3.6177
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 | 7 | | 0.955513 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.077969 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.200928 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.063372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192771
Printed all double excitations greater than 0.053286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5511 %
Double Excitation Contribution : 94.4489 %
||T1||/||T2|| : 0.2424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.055706 |
| 1 6 | 2 1 | 19 | | 0.070572 |
| 5 2 | 1 1 | 7 | | 0.199811 |
| 5 2 | 2 1 | 8 | | 0.072378 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.930768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.047122
Printed all double excitations greater than 0.194370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5558 %
Double Excitation Contribution : 5.4442 %
||T1||/||T2|| : 4.1675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.864753 |
| 1 6 | 2 1 | 19 | | -0.220422 |
| 5 2 | 2 1 | 8 | | -0.383144 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.072976 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.091829 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.049405 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.091965 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053336 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.056180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046666
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5806095437 15.7991893708
2 1.2006183236 32.6704864917
3 1.4343157905 39.0297180531
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.452735565975445
@@ 6 2 -197.832726786167655
@@ 6 3 -197.599029319242845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6522 %
Double Excitation Contribution (+/-): 0.1526 % / 1.1952 %
||T1||/||T2|| : 8.5554
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 | 7 | | 0.982917 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.075871 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.024349 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.030881 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.023499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8163 %
Double Excitation Contribution (+/-): 1.4906 % / 86.6931 %
||T1||/||T2|| : 0.3661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.089221 |
| 1 6 | 2 1 | 19 | | 0.158759 |
| 5 2 | 1 1 | 7 | | 0.260663 |
| 5 2 | 2 1 | 8 | | 0.091693 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.895322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.068750
Printed all double excitations greater than 0.187812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.1658 % / 0.8989 %
||T1||/||T2|| : 9.6398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.870995 |
| 5 2 | 2 1 | 8 | | -0.459920 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.023640 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.035296 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.035002 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.021413 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.025914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6243087388 16.9883049579
2 1.2681077140 34.5069662241
3 1.4853749221 40.4191077017
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.409036370892210
@@ 7 2 -197.765237395763847
@@ 7 3 -197.547970187597713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9015 %
Double Excitation Contribution : 7.0985 %
||T1||/||T2|| : 3.6177
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 | 8 | | 0.955513 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.077969 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.200928 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.063372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192771
Printed all double excitations greater than 0.053286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5511 %
Double Excitation Contribution : 94.4489 %
||T1||/||T2|| : 0.2424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.055706 |
| 1 7 | 2 1 | 20 | | 0.070572 |
| 5 3 | 1 1 | 8 | | 0.199811 |
| 5 3 | 2 1 | 9 | | 0.072378 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.930768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.047122
Printed all double excitations greater than 0.194370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5558 %
Double Excitation Contribution : 5.4442 %
||T1||/||T2|| : 4.1675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.864753 |
| 1 7 | 2 1 | 20 | | -0.220422 |
| 5 3 | 2 1 | 9 | | -0.383144 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.072976 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.091829 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.049405 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.091965 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053336 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.056180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046666
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5806095437 15.7991893708
2 1.2006183236 32.6704864917
3 1.4343157905 39.0297180531
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.452735565975445
@@ 7 2 -197.832726786167655
@@ 7 3 -197.599029319242845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6522 %
Double Excitation Contribution (+/-): 0.1526 % / 1.1952 %
||T1||/||T2|| : 8.5554
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 | 8 | | 0.982917 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.075871 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.024349 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.030881 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.023499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.6705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8163 %
Double Excitation Contribution (+/-): 1.4906 % / 86.6931 %
||T1||/||T2|| : 0.3661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.089221 |
| 1 7 | 2 1 | 20 | | 0.158759 |
| 5 3 | 1 1 | 8 | | 0.260663 |
| 5 3 | 2 1 | 9 | | 0.091693 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.895322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.068750
Printed all double excitations greater than 0.187812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.1658 % / 0.8989 %
||T1||/||T2|| : 9.6398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.870995 |
| 5 3 | 2 1 | 9 | | -0.459920 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.023640 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.035296 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.035002 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.021413 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.025914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0103440253 27.4928594572
2 1.3741208982 37.3917317123
3 1.3749303072 37.4137568501
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.023001084402097
@@ 8 2 -197.659224211503414
@@ 8 3 -197.658414802559435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2795 %
Double Excitation Contribution : 99.7205 %
||T1||/||T2|| : 0.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.033598 |
| 3 6 | 1 1 | 10 | | -0.033598 |
| 6 3 | 1 1 | 6 | | -0.013868 |
| 7 2 | 1 1 | 4 | | 0.013868 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.697102 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.010573
Printed all double excitations greater than 0.199720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3783 %
Double Excitation Contribution : 2.6217 %
||T1||/||T2|| : 6.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.691611 |
| 3 6 | 1 1 | 10 | | 0.691611 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.051433 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.051433 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.036643 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.036643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197361
Printed all double excitations greater than 0.032383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7813 %
Double Excitation Contribution : 9.2187 %
||T1||/||T2|| : 3.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.668566 |
| 3 6 | 1 1 | 10 | | 0.668566 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.175086 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.175086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.190558
Printed all double excitations greater than 0.060725
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0151789472 27.6244243732
2 1.3316000013 36.2346792481
3 1.3390538759 36.4375094943
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.018166162553655
@@ 8 2 -197.701745108466071
@@ 8 3 -197.694291233843074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2264 %
Double Excitation Contribution (+/-): 0.0949 % / 98.6787 %
||T1||/||T2|| : 0.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.071717 |
| 3 6 | 1 1 | 10 | | -0.071717 |
| 6 3 | 1 1 | 6 | | 0.025898 |
| 7 2 | 1 1 | 4 | | 0.025898 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.693460 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.693460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.022149
Printed all double excitations greater than 0.198770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1796 %
Double Excitation Contribution (+/-): 0.2222 % / 0.5982 %
||T1||/||T2|| : 10.9950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.691530 |
| 3 6 | 1 1 | 10 | | 0.691530 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.024594 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.024594 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.020893 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.020893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8307 %
Double Excitation Contribution (+/-): 0.2220 % / 31.9473 %
||T1||/||T2|| : 1.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.572742 |
| 3 6 | 1 1 | 10 | | -0.572741 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.384524 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.384524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.164719
Printed all double excitations greater than 0.113436
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0333451097197894
Iter. 1: Coupled cluster CC3 energy : -199.0388380916515416
Iter. 2: Coupled cluster CC3 energy : -199.0386606824388593
Iter. 3: Coupled cluster CC3 energy : -199.0388651811279601
Iter. 4: Coupled cluster CC3 energy : -199.0388699206300487
Iter. 5: Coupled cluster CC3 energy : -199.0388639112596820
Iter. 6: Coupled cluster CC3 energy : -199.0388639787362024
Iter. 7: Coupled cluster CC3 energy : -199.0388640821115018
Iter. 8: Coupled cluster CC3 energy : -199.0388640822931166
CC3 energy converged to within 0.10D-07 is -199.038864082293
Final 2-norm of the CC vector function: 1.80038139D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6470960898
Total RSTAR energy: -199.0333451097
Total CC3 energy: -199.0388640823
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.157747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7517549048 20.4562915459
2 0.7714790536 20.9930129363
3 1.1391783621 30.9986200944
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.287109177506494
@@ 1 2 -198.267385028734253
@@ 1 3 -197.899685720206264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2181 %
Double Excitation Contribution : 99.7819 %
||T1||/||T2|| : 0.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.030606 |
| 6 6 | 2 1 | 33 | | -0.010733 |
| 7 7 | 1 1 | 34 | | 0.030606 |
| 7 7 | 2 1 | 35 | | 0.010733 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.662503 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.662503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.009341
Printed all double excitations greater than 0.199782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3864 %
Double Excitation Contribution : 97.6136 %
||T1||/||T2|| : 0.1564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.145746 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.645988 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.645988 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.201958 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.201958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.030896
Printed all double excitations greater than 0.197599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5468 %
Double Excitation Contribution : 15.4532 %
||T1||/||T2|| : 2.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.909463 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.272792 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.081341 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.136556 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.136556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.183899
Printed all double excitations greater than 0.078621
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.139178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.752254 20.469877
2 0.771931 21.005311
3 1.139264 31.000963
Converged root to diff. -0.000086 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.899599612958554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2186 %
Double Excitation Contribution : 99.7814 %
||T1||/||T2|| : 0.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.030639 |
| 6 6 | 2 1 | 33 | | -0.010733 |
| 7 7 | 1 1 | 34 | | 0.030639 |
| 7 7 | 2 1 | 35 | | 0.010733 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.662423 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.662423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.009350
Printed all double excitations greater than 0.199781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3899 %
Double Excitation Contribution : 97.6101 %
||T1||/||T2|| : 0.1565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.145854 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.645915 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.645915 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.202147 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.202147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.030919
Printed all double excitations greater than 0.197596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5730 %
Double Excitation Contribution : 15.4270 %
||T1||/||T2|| : 2.3414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.909607 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.272571 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.081304 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.136321 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.136321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.183927
Printed all double excitations greater than 0.078554
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= 0.771931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761310 20.716293
2 0.780155 21.229104
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= 0.780155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761120 20.711135
2 0.779984 21.224437
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= 0.779984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761124 20.711239
2 0.779987 21.224531
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.258876890711065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2245 %
Double Excitation Contribution : 99.7755 %
||T1||/||T2|| : 0.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.031096 |
| 6 6 | 2 1 | 33 | | -0.010733 |
| 7 7 | 1 1 | 34 | | 0.031096 |
| 7 7 | 2 1 | 35 | | 0.010733 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.661023 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.661023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.009477
Printed all double excitations greater than 0.199775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4566 %
Double Excitation Contribution : 97.5434 %
||T1||/||T2|| : 0.1587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.147899 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.644589 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.644589 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.205500 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.205500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.031347
Printed all double excitations greater than 0.197528
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761555 20.722973
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761546 20.722713
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.277318359773631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2248 %
Double Excitation Contribution : 99.7752 %
||T1||/||T2|| : 0.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.031116 |
| 6 6 | 2 1 | 33 | | -0.010733 |
| 7 7 | 1 1 | 34 | | 0.031116 |
| 7 7 | 2 1 | 35 | | 0.010733 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.660972 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.660972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.009483
Printed all double excitations greater than 0.199775
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.468621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0763827764 29.2898652859
2 1.3896982163 37.8156121002
3 1.4663407031 39.9011602560
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.962481305881141
@@ 1 2 -197.649165865972321
@@ 1 3 -197.572523379148180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7030 %
Double Excitation Contribution (+/-): 0.1948 % / 1.1021 %
||T1||/||T2|| : 8.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.976001 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6233 %
Double Excitation Contribution (+/-): 0.1018 % / 0.2749 %
||T1||/||T2|| : 16.2617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.390072 |
| 3 3 | 1 1 | 18 | | 0.390072 |
| 6 6 | 1 1 | 32 | | 0.566298 |
| 7 7 | 1 1 | 34 | | 0.566298 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.013203 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.013203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5070 %
Double Excitation Contribution (+/-): 0.1029 % / 0.3901 %
||T1||/||T2|| : 14.2069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.351488 |
| 3 3 | 1 1 | 18 | | 0.351488 |
| 6 6 | 1 1 | 32 | | -0.611449 |
| 7 7 | 1 1 | 34 | | 0.611449 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.015219 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.016221 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.016221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014043
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= 1.466341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.076382 29.289852
2 1.389699 37.815630
3 1.466341 39.901173
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.572522908620357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7030 %
Double Excitation Contribution (+/-): 0.1948 % / 1.1021 %
||T1||/||T2|| : 8.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.976001 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6233 %
Double Excitation Contribution (+/-): 0.1018 % / 0.2749 %
||T1||/||T2|| : 16.2617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.390072 |
| 3 3 | 1 1 | 18 | | 0.390072 |
| 6 6 | 1 1 | 32 | | 0.566298 |
| 7 7 | 1 1 | 34 | | 0.566298 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.013203 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.013203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5070 %
Double Excitation Contribution (+/-): 0.1029 % / 0.3901 %
||T1||/||T2|| : 14.2069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.351488 |
| 3 3 | 1 1 | 18 | | 0.351488 |
| 6 6 | 1 1 | 32 | | -0.611449 |
| 7 7 | 1 1 | 34 | | 0.611449 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.015219 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.016221 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.016221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014043
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= 1.389699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.076427 29.291082
2 1.389735 37.816623
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.649128733273415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7050 %
Double Excitation Contribution (+/-): 0.1946 % / 1.1004 %
||T1||/||T2|| : 8.7304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.976014 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6237 %
Double Excitation Contribution (+/-): 0.1017 % / 0.2746 %
||T1||/||T2|| : 16.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.390030 |
| 3 3 | 1 1 | 18 | | 0.390030 |
| 6 6 | 1 1 | 32 | | 0.566324 |
| 7 7 | 1 1 | 34 | | 0.566324 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.013187 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.013187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012268
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.076427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.076591 29.295523
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.076591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.076591 29.295524
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.962273354274316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7124 %
Double Excitation Contribution (+/-): 0.1937 % / 1.0938 %
||T1||/||T2|| : 8.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.976068 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022694
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.474832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3721357795 10.1263296729
2 1.3072436380 35.5719088895
3 1.3537592224 36.8376623287
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.666728302842586
@@ 2 2 -197.731620444297278
@@ 2 3 -197.685104859887616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1687 %
Double Excitation Contribution : 3.8313 %
||T1||/||T2|| : 5.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.971681 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053523 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.124080 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.040729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9759 %
Double Excitation Contribution : 15.0241 %
||T1||/||T2|| : 2.3782
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 | 18 | | 0.908786 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.175869 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.094960 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.248562 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.108530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.184365
Printed all double excitations greater than 0.077522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9426 %
Double Excitation Contribution : 92.0574 %
||T1||/||T2|| : 0.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.130399 |
| 5 6 | 2 1 | 18 | | -0.240449 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.360826 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.862768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.056365
Printed all double excitations greater than 0.191893
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.353759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372209 10.128334
2 1.307397 35.576079
3 1.356449 36.910851
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.356449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372208 10.128301
2 1.307395 35.576035
3 1.356390 36.909253
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.682473968952507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1818 %
Double Excitation Contribution : 3.8182 %
||T1||/||T2|| : 5.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.971759 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053493 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.123714 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.040644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7619 %
Double Excitation Contribution : 14.2381 %
||T1||/||T2|| : 2.4543
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 | 18 | | 0.912938 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.170225 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.095040 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.235911 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.108629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.185215
Printed all double excitations greater than 0.075467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5239 %
Double Excitation Contribution : 92.4761 %
||T1||/||T2|| : 0.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.129519 |
| 5 6 | 2 1 | 18 | | -0.231970 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.363666 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.864182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.054860
Printed all double excitations greater than 0.192329
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.307395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372237 10.129090
2 1.307449 35.577500
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.731414959426019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1869 %
Double Excitation Contribution : 3.8131 %
||T1||/||T2|| : 5.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.971789 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053483 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.123570 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.040613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0482 %
Double Excitation Contribution : 13.9518 %
||T1||/||T2|| : 2.4835
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 | 18 | | 0.914444 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.168094 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.095040 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.231162 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.108666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.185524
Printed all double excitations greater than 0.074704
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372752 10.143104
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372752 10.143098
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.666112070268753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2677 %
Double Excitation Contribution : 3.7323 %
||T1||/||T2|| : 5.0787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.972266 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053269 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.121306 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.040101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038638
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.438371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083837267 8.3915480701
2 1.2799703358 34.8297645856
3 1.3193325832 35.9008658210
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.730480355638917
@@ 2 2 -197.758893746463087
@@ 2 3 -197.719531499136707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9877 %
Double Excitation Contribution (+/-): 0.1702 % / 0.8421 %
||T1||/||T2|| : 9.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984062 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.050764 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6569 %
Double Excitation Contribution (+/-): 0.3532 % / 2.9900 %
||T1||/||T2|| : 5.3770
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 | 18 | | 0.955841 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.084844 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.092288 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.054048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196628
Printed all double excitations greater than 0.036569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5042 %
Double Excitation Contribution (+/-): 1.5574 % / 80.9384 %
||T1||/||T2|| : 0.4606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.113656 |
| 5 6 | 1 1 | 17 | | -0.164305 |
| 5 6 | 2 1 | 18 | | 0.349054 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.315985 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.820400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.083676
Printed all double excitations greater than 0.181654
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.319333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308442 8.393139
2 1.280060 34.832202
3 1.321983 35.972998
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.321983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308443 8.393149
2 1.280063 34.832279
3 1.321928 35.971489
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.716936129715265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9909 %
Double Excitation Contribution (+/-): 0.1700 % / 0.8392 %
||T1||/||T2|| : 9.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984090 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.050598 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8067 %
Double Excitation Contribution (+/-): 0.3522 % / 2.8411 %
||T1||/||T2|| : 5.5060
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 | 18 | | 0.956580 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.082059 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.035797 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.086901 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.053848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8974 %
Double Excitation Contribution (+/-): 1.5623 % / 81.5402 %
||T1||/||T2|| : 0.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.114504 |
| 5 6 | 1 1 | 17 | | -0.163351 |
| 5 6 | 2 1 | 18 | | 0.340401 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.319930 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.822419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.082213
Printed all double excitations greater than 0.182321
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.280063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308462 8.393678
2 1.280086 34.832919
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.758777838485571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9919 %
Double Excitation Contribution (+/-): 0.1699 % / 0.8382 %
||T1||/||T2|| : 9.9092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984100 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.050544 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8535 %
Double Excitation Contribution (+/-): 0.3520 % / 2.7945 %
||T1||/||T2|| : 5.5481
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 | 18 | | 0.956813 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.081137 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.035789 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.085170 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.053790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035477
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308904 8.405706
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308904 8.405707
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 -198.729960007875263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0123 %
Double Excitation Contribution (+/-): 0.1683 % / 0.8194 %
||T1||/||T2|| : 10.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984281 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.049496 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.030846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019877
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.474832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3721357795 10.1263296729
2 1.3072436380 35.5719088895
3 1.3537592224 36.8376623287
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.666728302842614
@@ 3 2 -197.731620444297278
@@ 3 3 -197.685104859887616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1687 %
Double Excitation Contribution : 3.8313 %
||T1||/||T2|| : 5.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.971681 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053523 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.124080 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.040729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9759 %
Double Excitation Contribution : 15.0241 %
||T1||/||T2|| : 2.3782
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 | 19 | | 0.908786 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.094960 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.175869 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.248562 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.108530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.184365
Printed all double excitations greater than 0.077522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9426 %
Double Excitation Contribution : 92.0574 %
||T1||/||T2|| : 0.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.130399 |
| 5 7 | 2 1 | 19 | | -0.240449 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.360826 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.862768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.056365
Printed all double excitations greater than 0.191893
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.353759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372209 10.128334
2 1.307397 35.576079
3 1.356449 36.910851
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.356449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372208 10.128301
2 1.307395 35.576035
3 1.356390 36.909253
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.682473968952507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1818 %
Double Excitation Contribution : 3.8182 %
||T1||/||T2|| : 5.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.971759 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053493 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.123714 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.040644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7619 %
Double Excitation Contribution : 14.2381 %
||T1||/||T2|| : 2.4543
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 | 19 | | 0.912938 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.095040 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.170225 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.235911 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.108629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.185215
Printed all double excitations greater than 0.075467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5239 %
Double Excitation Contribution : 92.4761 %
||T1||/||T2|| : 0.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.129519 |
| 5 7 | 2 1 | 19 | | -0.231970 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.363666 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.864182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.054860
Printed all double excitations greater than 0.192329
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.307395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372237 10.129090
2 1.307449 35.577500
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.731414959426019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1869 %
Double Excitation Contribution : 3.8131 %
||T1||/||T2|| : 5.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.971789 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053483 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.123570 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.040613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0482 %
Double Excitation Contribution : 13.9518 %
||T1||/||T2|| : 2.4835
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 | 19 | | 0.914444 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.095040 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.168094 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.231162 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.108666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.185524
Printed all double excitations greater than 0.074704
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372752 10.143104
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372752 10.143098
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.666112070268753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2677 %
Double Excitation Contribution : 3.7323 %
||T1||/||T2|| : 5.0787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.972266 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053269 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.121306 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.040101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038638
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.438371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083837267 8.3915480701
2 1.2799703358 34.8297645856
3 1.3193325832 35.9008658210
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.730480355638917
@@ 3 2 -197.758893746463087
@@ 3 3 -197.719531499136707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9877 %
Double Excitation Contribution (+/-): 0.1702 % / 0.8421 %
||T1||/||T2|| : 9.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984062 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.050764 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6569 %
Double Excitation Contribution (+/-): 0.3532 % / 2.9900 %
||T1||/||T2|| : 5.3770
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 | 19 | | 0.955841 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.084844 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.092288 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.054048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196628
Printed all double excitations greater than 0.036569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5042 %
Double Excitation Contribution (+/-): 1.5574 % / 80.9384 %
||T1||/||T2|| : 0.4606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.113656 |
| 5 7 | 1 1 | 18 | | -0.164305 |
| 5 7 | 2 1 | 19 | | 0.349054 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.315985 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.820400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.083676
Printed all double excitations greater than 0.181654
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.319333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308442 8.393139
2 1.280060 34.832202
3 1.321983 35.972998
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.321983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308443 8.393149
2 1.280063 34.832279
3 1.321928 35.971489
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.716936129715265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9909 %
Double Excitation Contribution (+/-): 0.1700 % / 0.8392 %
||T1||/||T2|| : 9.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984090 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.050598 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8067 %
Double Excitation Contribution (+/-): 0.3522 % / 2.8411 %
||T1||/||T2|| : 5.5060
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 | 19 | | 0.956580 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.035797 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.082059 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.086901 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.053848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8974 %
Double Excitation Contribution (+/-): 1.5623 % / 81.5402 %
||T1||/||T2|| : 0.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.114504 |
| 5 7 | 1 1 | 18 | | -0.163351 |
| 5 7 | 2 1 | 19 | | 0.340401 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.319930 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.822419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.082213
Printed all double excitations greater than 0.182321
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.280063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308462 8.393678
2 1.280086 34.832919
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.758777838485571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9919 %
Double Excitation Contribution (+/-): 0.1699 % / 0.8382 %
||T1||/||T2|| : 9.9092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984100 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.050544 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8535 %
Double Excitation Contribution (+/-): 0.3520 % / 2.7945 %
||T1||/||T2|| : 5.5481
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 | 19 | | 0.956813 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.035789 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.081137 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.085170 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.053790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035477
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308904 8.405706
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308904 8.405707
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 -198.729960007875263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0123 %
Double Excitation Contribution (+/-): 0.1683 % / 0.8194 %
||T1||/||T2|| : 10.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984281 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.049496 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.030846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019877
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.531001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7407162096 20.1559133690
2 1.3846750075 37.6789236339
3 1.5208769247 41.3851663349
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.298147872728606
@@ 4 2 -197.654189074835472
@@ 4 3 -197.517987157564306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1083 %
Double Excitation Contribution : 99.8917 %
||T1||/||T2|| : 0.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.021533 |
| 6 7 | 2 1 | 13 | | -0.007694 |
| 7 6 | 1 1 | 10 | | -0.021533 |
| 7 6 | 2 1 | 11 | | -0.007694 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.952349 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.252168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006583
Printed all double excitations greater than 0.199892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3263 %
Double Excitation Contribution : 98.6737 %
||T1||/||T2|| : 0.1159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.068206 |
| 3 2 | 1 1 | 4 | | 0.068206 |
| 6 7 | 1 1 | 12 | | 0.043242 |
| 7 6 | 1 1 | 10 | | 0.043242 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.245268 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.944693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.023033
Printed all double excitations greater than 0.198669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0547 %
Double Excitation Contribution : 1.9453 %
||T1||/||T2|| : 7.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.276882 |
| 3 2 | 1 1 | 4 | | -0.276882 |
| 6 7 | 1 1 | 12 | | 0.643107 |
| 7 6 | 1 1 | 10 | | -0.643107 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.040449 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.040449 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.028628 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.028628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027895
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= 1.520877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741044 20.164838
2 1.385161 37.692147
3 1.520878 41.385188
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.517986345429307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1084 %
Double Excitation Contribution : 99.8916 %
||T1||/||T2|| : 0.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.021545 |
| 6 7 | 2 1 | 13 | | -0.007694 |
| 7 6 | 1 1 | 10 | | -0.021545 |
| 7 6 | 2 1 | 11 | | -0.007694 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.952273 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.252437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006586
Printed all double excitations greater than 0.199892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3353 %
Double Excitation Contribution : 98.6647 %
||T1||/||T2|| : 0.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.068400 |
| 3 2 | 1 1 | 4 | | 0.068400 |
| 6 7 | 1 1 | 12 | | 0.043453 |
| 7 6 | 1 1 | 10 | | 0.043453 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.245487 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.944565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.023111
Printed all double excitations greater than 0.198660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0547 %
Double Excitation Contribution : 1.9453 %
||T1||/||T2|| : 7.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.276882 |
| 3 2 | 1 1 | 4 | | -0.276882 |
| 6 7 | 1 1 | 12 | | 0.643107 |
| 7 6 | 1 1 | 10 | | -0.643107 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.040449 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.040449 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.028628 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.028628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027895
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.385161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745277 20.280009
2 1.391413 37.862262
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.391413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745088 20.274877
2 1.391135 37.854710
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.391135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745096 20.275106
2 1.391147 37.855046
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.647716688835743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1098 %
Double Excitation Contribution : 99.8902 %
||T1||/||T2|| : 0.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.021696 |
| 6 7 | 2 1 | 13 | | -0.007693 |
| 7 6 | 1 1 | 10 | | -0.021696 |
| 7 6 | 2 1 | 11 | | -0.007693 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.951346 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.255714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.006628
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4588 %
Double Excitation Contribution : 98.5412 %
||T1||/||T2|| : 0.1217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.070805 |
| 3 2 | 1 1 | 4 | | 0.070805 |
| 6 7 | 1 1 | 12 | | 0.046590 |
| 7 6 | 1 1 | 10 | | 0.046590 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.248116 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.942942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.024156
Printed all double excitations greater than 0.198536
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761917 20.732804
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761537 20.722467
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761545 20.722701
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.277318796698182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1155 %
Double Excitation Contribution : 99.8845 %
||T1||/||T2|| : 0.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.022303 |
| 6 7 | 2 1 | 13 | | -0.007697 |
| 7 6 | 1 1 | 10 | | -0.022303 |
| 7 6 | 2 1 | 11 | | -0.007697 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.947756 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.268033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.006798
Printed all double excitations greater than 0.199884
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.496757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7067347203 19.2312300094
2 1.3187478608 35.8849547173
3 1.4663259840 39.9007597279
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.332129361964490
@@ 4 2 -197.720116221456493
@@ 4 3 -197.572538098285804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4075 %
Double Excitation Contribution (+/-): 0.0904 % / 99.5021 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.041993 |
| 6 7 | 2 1 | 13 | | -0.015539 |
| 7 6 | 1 1 | 10 | | 0.041993 |
| 7 6 | 2 1 | 11 | | 0.015539 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.965163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.012767
Printed all double excitations greater than 0.199592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1205 %
Double Excitation Contribution (+/-): 0.1076 % / 96.7719 %
||T1||/||T2|| : 0.1795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.110289 |
| 3 2 | 1 1 | 4 | | -0.110289 |
| 6 7 | 1 1 | 12 | | 0.055114 |
| 7 6 | 1 1 | 10 | | -0.055114 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.950063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.035330
Printed all double excitations greater than 0.196855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5067 %
Double Excitation Contribution (+/-): 0.1030 % / 0.3903 %
||T1||/||T2|| : 14.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.351539 |
| 3 2 | 1 1 | 4 | | 0.351539 |
| 6 7 | 1 1 | 12 | | 0.611419 |
| 7 6 | 1 1 | 10 | | 0.611419 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.016230 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.016230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014047
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= 1.466326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707820 19.260757
2 1.320144 35.922944
3 1.466343 39.901217
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.572521289887192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4090 %
Double Excitation Contribution (+/-): 0.0904 % / 99.5006 %
||T1||/||T2|| : 0.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.042077 |
| 6 7 | 2 1 | 13 | | -0.015539 |
| 7 6 | 1 1 | 10 | | 0.042077 |
| 7 6 | 2 1 | 11 | | 0.015539 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.964953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.012790
Printed all double excitations greater than 0.199591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1721 %
Double Excitation Contribution (+/-): 0.1076 % / 96.7203 %
||T1||/||T2|| : 0.1810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.111041 |
| 3 2 | 1 1 | 4 | | -0.111041 |
| 6 7 | 1 1 | 12 | | 0.055935 |
| 7 6 | 1 1 | 10 | | -0.055935 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.949584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.035621
Printed all double excitations greater than 0.196802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5070 %
Double Excitation Contribution (+/-): 0.1028 % / 0.3901 %
||T1||/||T2|| : 14.2073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.351512 |
| 3 2 | 1 1 | 4 | | 0.351512 |
| 6 7 | 1 1 | 12 | | 0.611436 |
| 7 6 | 1 1 | 10 | | 0.611436 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.016220 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.016220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014042
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.320144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712789 19.395985
2 1.326536 36.096877
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.326536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712580 19.390284
2 1.326268 36.089583
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.326268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712589 19.390522
2 1.326279 36.089880
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.712585353511855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4155 %
Double Excitation Contribution (+/-): 0.0904 % / 99.4941 %
||T1||/||T2|| : 0.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.042452 |
| 6 7 | 2 1 | 13 | | -0.015545 |
| 7 6 | 1 1 | 10 | | 0.042452 |
| 7 6 | 2 1 | 11 | | 0.015545 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.964030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.012892
Printed all double excitations greater than 0.199584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.0899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4123 %
Double Excitation Contribution (+/-): 0.1075 % / 96.4803 %
||T1||/||T2|| : 0.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.114385 |
| 3 2 | 1 1 | 4 | | -0.114385 |
| 6 7 | 1 1 | 12 | | 0.059782 |
| 7 6 | 1 1 | 10 | | -0.059782 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.947416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.036945
Printed all double excitations greater than 0.196558
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729968 19.863442
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729539 19.851780
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.729539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.729550 19.852067
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.309314034249354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4391 %
Double Excitation Contribution (+/-): 0.0905 % / 99.4704 %
||T1||/||T2|| : 0.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.043774 |
| 6 7 | 2 1 | 13 | | -0.015571 |
| 7 6 | 1 1 | 10 | | 0.043774 |
| 7 6 | 2 1 | 11 | | 0.015571 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.960808 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.206617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.013252
Printed all double excitations greater than 0.199560
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.411136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8087898964 22.0082926161
2 1.2228320345 33.2749523147
3 1.2570190724 34.2052289376
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.230074185893727
@@ 5 2 -197.816032047806061
@@ 5 3 -197.781845009920431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9658 %
Double Excitation Contribution : 4.0342 %
||T1||/||T2|| : 4.8773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.951279 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.134844 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.050132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5431 %
Double Excitation Contribution : 98.4569 %
||T1||/||T2|| : 0.1252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.082637 |
| 3 7 | 1 1 | 35 | | 0.082637 |
| 6 2 | 1 1 | 19 | | -0.028097 |
| 7 3 | 1 1 | 21 | | 0.028097 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.688404 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.688404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.024844
Printed all double excitations greater than 0.198451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0375 %
Double Excitation Contribution : 89.9625 %
||T1||/||T2|| : 0.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.105564 |
| 3 7 | 1 1 | 35 | | 0.105564 |
| 5 1 | 1 2 | 7 | | -0.273526 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.646488 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.646488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.063364
Printed all double excitations greater than 0.189697
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.257019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809201 22.019469
2 1.231013 33.497577
3 1.263924 34.393110
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.263924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809183 22.019003
2 1.230662 33.488020
3 1.263628 34.385062
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.263628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809184 22.019023
2 1.230677 33.488429
3 1.263641 34.385408
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.775223556442427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9779 %
Double Excitation Contribution : 4.0221 %
||T1||/||T2|| : 4.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.951250 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.134526 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.050031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7393 %
Double Excitation Contribution : 98.2607 %
||T1||/||T2|| : 0.1330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.088072 |
| 3 7 | 1 1 | 35 | | 0.088072 |
| 6 2 | 1 1 | 19 | | -0.029030 |
| 7 3 | 1 1 | 21 | | 0.029030 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.687429 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.687429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.026376
Printed all double excitations greater than 0.198253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4495 %
Double Excitation Contribution : 89.5505 %
||T1||/||T2|| : 0.3416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.109068 |
| 3 7 | 1 1 | 35 | | 0.109068 |
| 5 1 | 1 2 | 7 | | -0.278119 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.644668 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.644668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.064651
Printed all double excitations greater than 0.189262
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.230677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809268 22.021309
2 1.232340 33.533690
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.232340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.809264 22.021198
2 1.232257 33.531427
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.806606782608668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9799 %
Double Excitation Contribution : 4.0201 %
||T1||/||T2|| : 4.8862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.951248 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.134477 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.050014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7842 %
Double Excitation Contribution : 98.2158 %
||T1||/||T2|| : 0.1348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.089267 |
| 3 7 | 1 1 | 35 | | 0.089267 |
| 6 2 | 1 1 | 19 | | -0.029249 |
| 7 3 | 1 1 | 21 | | 0.029249 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.687207 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.687207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.026715
Printed all double excitations greater than 0.198208
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.809264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810237 22.047682
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.810237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.810235 22.047629
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.228628609882804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0111 %
Double Excitation Contribution : 3.9889 %
||T1||/||T2|| : 4.9061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.951193 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.133646 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.049760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.195970
Printed all double excitations greater than 0.039945
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.018636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5751017640 15.6493150592
2 0.9107060148 24.7815712705
3 0.9149385713 24.8967449919
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.463762318323688
@@ 5 2 -198.128158067512487
@@ 5 3 -198.123925511003989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4322 %
Double Excitation Contribution (+/-): 0.1155 % / 0.4522 %
||T1||/||T2|| : 13.2336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.983326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017361 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7392 %
Double Excitation Contribution (+/-): 0.0957 % / 99.1651 %
||T1||/||T2|| : 0.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.053280 |
| 3 7 | 1 1 | 35 | | -0.053280 |
| 6 2 | 1 1 | 19 | | -0.023914 |
| 7 3 | 1 1 | 21 | | 0.023914 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.694684 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.694684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017196
Printed all double excitations greater than 0.199259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2491 %
Double Excitation Contribution (+/-): 0.0931 % / 98.6578 %
||T1||/||T2|| : 0.1125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.060472 |
| 3 7 | 1 1 | 35 | | -0.060472 |
| 5 1 | 1 2 | 7 | | -0.043707 |
| 5 1 | 1 3 | 13 | | -0.042109 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.692765 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.692765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.022352
Printed all double excitations greater than 0.198747
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= 0.914939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575199 15.651959
2 0.912450 24.829033
3 0.916668 24.943816
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= 0.916668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575198 15.651926
2 0.912422 24.828262
3 0.916640 24.943054
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.122223671335803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4328 %
Double Excitation Contribution (+/-): 0.1154 % / 0.4518 %
||T1||/||T2|| : 13.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.983332 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017349 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7455 %
Double Excitation Contribution (+/-): 0.0956 % / 99.1589 %
||T1||/||T2|| : 0.0867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.053550 |
| 3 7 | 1 1 | 35 | | -0.053550 |
| 6 2 | 1 1 | 19 | | -0.023957 |
| 7 3 | 1 1 | 21 | | 0.023957 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.694668 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.694668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017268
Printed all double excitations greater than 0.199253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2579 %
Double Excitation Contribution (+/-): 0.0931 % / 98.6490 %
||T1||/||T2|| : 0.1129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.060802 |
| 3 7 | 1 1 | 35 | | -0.060802 |
| 5 1 | 1 2 | 7 | | -0.043955 |
| 5 1 | 1 3 | 13 | | -0.041918 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.692740 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.692740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.022432
Printed all double excitations greater than 0.198738
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= 0.912422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575201 15.652008
2 0.912491 24.830154
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.126372687395133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4328 %
Double Excitation Contribution (+/-): 0.1154 % / 0.4518 %
||T1||/||T2|| : 13.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.983332 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017349 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7455 %
Double Excitation Contribution (+/-): 0.0956 % / 99.1589 %
||T1||/||T2|| : 0.0867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.053550 |
| 3 7 | 1 1 | 35 | | -0.053550 |
| 6 2 | 1 1 | 19 | | -0.023957 |
| 7 3 | 1 1 | 21 | | 0.023957 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.694668 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.694668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017268
Printed all double excitations greater than 0.199253
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575491 15.659918
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575491 15.659914
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.463372831311830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4346 %
Double Excitation Contribution (+/-): 0.1152 % / 0.4502 %
||T1||/||T2|| : 13.2615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.983355 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017310 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015039
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.485375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6193458623 16.8532582192
2 1.1423462383 31.0848223908
3 1.4789345894 40.2438573347
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.419518219944649
@@ 6 2 -197.896517844007604
@@ 6 3 -197.559929492851381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1600 %
Double Excitation Contribution : 9.8400 %
||T1||/||T2|| : 3.0270
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 | 7 | | 0.940946 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082757 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.253349 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.067121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189905
Printed all double excitations greater than 0.062737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1410 %
Double Excitation Contribution : 93.8590 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.054600 |
| 5 2 | 1 1 | 7 | | 0.231630 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.933812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.049562
Printed all double excitations greater than 0.193762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1407 %
Double Excitation Contribution : 7.8593 %
||T1||/||T2|| : 3.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.847539 |
| 1 6 | 2 1 | 19 | | -0.254180 |
| 5 2 | 2 1 | 8 | | -0.369998 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.119389 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.057617 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.133901 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.070311 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.063518 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.066152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.191980
Printed all double excitations greater than 0.056069
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.478935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619353 16.853452
2 1.142513 31.089369
3 1.478944 40.244105
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.559920376494148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1643 %
Double Excitation Contribution : 9.8357 %
||T1||/||T2|| : 3.0277
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 | 7 | | 0.940968 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082760 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.253264 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.067126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189910
Printed all double excitations greater than 0.062724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1402 %
Double Excitation Contribution : 93.8598 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.054614 |
| 5 2 | 1 1 | 7 | | 0.231600 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.933808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.049559
Printed all double excitations greater than 0.193763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1405 %
Double Excitation Contribution : 7.8595 %
||T1||/||T2|| : 3.4239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.847539 |
| 1 6 | 2 1 | 19 | | -0.254179 |
| 5 2 | 2 1 | 8 | | -0.369998 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.119386 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.057616 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.133902 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.070312 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.063518 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.066152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.191980
Printed all double excitations greater than 0.056070
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.142513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619742 16.864049
2 1.150613 31.309767
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.150613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619734 16.863833
2 1.150431 31.304829
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.150431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619735 16.863838
2 1.150435 31.304941
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.888428649595710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3860 %
Double Excitation Contribution : 9.6140 %
||T1||/||T2|| : 3.0662
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 | 7 | | 0.942162 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082526 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.249343 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.066838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.190143
Printed all double excitations greater than 0.062013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1002 %
Double Excitation Contribution : 93.8998 %
||T1||/||T2|| : 0.2549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.055300 |
| 5 2 | 1 1 | 7 | | 0.230021 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.933376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.049397
Printed all double excitations greater than 0.193804
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620286 16.878845
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620286 16.878833
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.418578376041665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6715 %
Double Excitation Contribution : 9.3285 %
||T1||/||T2|| : 3.1177
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 | 7 | | 0.943697 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.082200 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.244205 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.066483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.061085
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.434316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5784036974 15.7391652391
2 1.0688005188 29.0835415608
3 1.4302647939 38.9194848291
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.460460384869435
@@ 6 2 -197.970063563495302
@@ 6 3 -197.608599288383516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1893 %
Double Excitation Contribution (+/-): 0.1562 % / 1.6545 %
||T1||/||T2|| : 7.3640
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 | 7 | | 0.980168 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.098611 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.027668 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9322 %
Double Excitation Contribution (+/-): 1.3950 % / 86.6728 %
||T1||/||T2|| : 0.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.119406 |
| 5 2 | 1 1 | 7 | | 0.306435 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.902653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.069086
Printed all double excitations greater than 0.187689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6393 %
Double Excitation Contribution (+/-): 0.2067 % / 1.1540 %
||T1||/||T2|| : 8.5143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.868990 |
| 5 2 | 2 1 | 8 | | -0.459571 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.045471 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.042782 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027119 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.023940 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.029299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023329
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.430265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578404 15.739182
2 1.068913 29.086609
3 1.430265 38.919492
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.608599038538557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1898 %
Double Excitation Contribution (+/-): 0.1562 % / 1.6540 %
||T1||/||T2|| : 7.3650
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 | 7 | | 0.980170 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.098587 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.027667 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9318 %
Double Excitation Contribution (+/-): 1.3951 % / 86.6730 %
||T1||/||T2|| : 0.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.119423 |
| 5 2 | 1 1 | 7 | | 0.306412 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.902648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.069085
Printed all double excitations greater than 0.187689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6393 %
Double Excitation Contribution (+/-): 0.2067 % / 1.1540 %
||T1||/||T2|| : 8.5143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.868990 |
| 5 2 | 2 1 | 8 | | -0.459572 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.045470 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.042782 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027120 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.023940 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.029299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023330
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.068913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578642 15.745637
2 1.078154 29.338061
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578640 15.745591
2 1.077936 29.332126
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.077936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578640 15.745590
2 1.077941 29.332264
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.960923195642124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2332 %
Double Excitation Contribution (+/-): 0.1559 % / 1.6109 %
||T1||/||T2|| : 7.4566
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 | 7 | | 0.980432 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.096631 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.027419 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9156 %
Double Excitation Contribution (+/-): 1.4062 % / 86.6783 %
||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 | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.121540 |
| 5 2 | 1 1 | 7 | | 0.304218 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.901944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.069038
Printed all double excitations greater than 0.187707
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578942 15.753811
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578942 15.753815
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 -198.459922005416558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2813 %
Double Excitation Contribution (+/-): 0.1556 % / 1.5631 %
||T1||/||T2|| : 7.5619
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 | 7 | | 0.980726 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.094423 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.027147 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026220
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.485375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6193458623 16.8532582192
2 1.1423462383 31.0848223908
3 1.4789345894 40.2438573347
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.419518219944649
@@ 7 2 -197.896517844007604
@@ 7 3 -197.559929492851381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1600 %
Double Excitation Contribution : 9.8400 %
||T1||/||T2|| : 3.0270
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 | 8 | | 0.940946 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082757 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.253349 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.067121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189905
Printed all double excitations greater than 0.062737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1410 %
Double Excitation Contribution : 93.8590 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.054600 |
| 5 3 | 1 1 | 8 | | 0.231630 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.933812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.049562
Printed all double excitations greater than 0.193762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1407 %
Double Excitation Contribution : 7.8593 %
||T1||/||T2|| : 3.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.847539 |
| 1 7 | 2 1 | 20 | | -0.254180 |
| 5 3 | 2 1 | 9 | | -0.369998 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.119389 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.057617 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.133901 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.070311 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.063518 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.066152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.191980
Printed all double excitations greater than 0.056069
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.478935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619353 16.853452
2 1.142513 31.089369
3 1.478944 40.244105
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.559920376494148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1643 %
Double Excitation Contribution : 9.8357 %
||T1||/||T2|| : 3.0277
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 | 8 | | 0.940968 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082760 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.253264 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.067126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189910
Printed all double excitations greater than 0.062724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1402 %
Double Excitation Contribution : 93.8598 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.054614 |
| 5 3 | 1 1 | 8 | | 0.231600 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.933808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.049559
Printed all double excitations greater than 0.193763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1405 %
Double Excitation Contribution : 7.8595 %
||T1||/||T2|| : 3.4239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.847539 |
| 1 7 | 2 1 | 20 | | -0.254179 |
| 5 3 | 2 1 | 9 | | -0.369998 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.119386 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.057616 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.133902 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.070312 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.063518 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.066152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.191980
Printed all double excitations greater than 0.056070
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.142513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619742 16.864049
2 1.150613 31.309767
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.150613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619734 16.863833
2 1.150431 31.304829
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.150431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619735 16.863838
2 1.150435 31.304941
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.888428649595710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3860 %
Double Excitation Contribution : 9.6140 %
||T1||/||T2|| : 3.0662
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 | 8 | | 0.942162 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082526 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.249343 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.066838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.190143
Printed all double excitations greater than 0.062013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1002 %
Double Excitation Contribution : 93.8998 %
||T1||/||T2|| : 0.2549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.055300 |
| 5 3 | 1 1 | 8 | | 0.230021 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.933376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.049397
Printed all double excitations greater than 0.193804
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620286 16.878845
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620286 16.878833
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.418578376041665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6715 %
Double Excitation Contribution : 9.3285 %
||T1||/||T2|| : 3.1177
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 | 8 | | 0.943697 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.082200 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.244205 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.066483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.061085
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.434316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5784036974 15.7391652391
2 1.0688005188 29.0835415608
3 1.4302647939 38.9194848291
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.460460384869435
@@ 7 2 -197.970063563495330
@@ 7 3 -197.608599288383516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1893 %
Double Excitation Contribution (+/-): 0.1562 % / 1.6545 %
||T1||/||T2|| : 7.3640
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 | 8 | | 0.980168 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.098611 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.027668 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9322 %
Double Excitation Contribution (+/-): 1.3950 % / 86.6728 %
||T1||/||T2|| : 0.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.119406 |
| 5 3 | 1 1 | 8 | | 0.306435 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.902653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.069086
Printed all double excitations greater than 0.187689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6393 %
Double Excitation Contribution (+/-): 0.2067 % / 1.1540 %
||T1||/||T2|| : 8.5143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.868990 |
| 5 3 | 2 1 | 9 | | -0.459571 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.045471 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.042782 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027119 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.023940 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.029299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023329
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.430265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578404 15.739182
2 1.068913 29.086609
3 1.430265 38.919492
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.608599038538557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1898 %
Double Excitation Contribution (+/-): 0.1562 % / 1.6540 %
||T1||/||T2|| : 7.3650
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 | 8 | | 0.980170 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.098587 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.027667 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9318 %
Double Excitation Contribution (+/-): 1.3951 % / 86.6730 %
||T1||/||T2|| : 0.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.119423 |
| 5 3 | 1 1 | 8 | | 0.306412 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.902648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.069085
Printed all double excitations greater than 0.187689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6393 %
Double Excitation Contribution (+/-): 0.2067 % / 1.1540 %
||T1||/||T2|| : 8.5143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.868990 |
| 5 3 | 2 1 | 9 | | -0.459572 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.045470 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.042782 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027120 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.023940 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.029299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023330
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.068913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578642 15.745637
2 1.078154 29.338061
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578640 15.745591
2 1.077936 29.332126
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.077936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578640 15.745590
2 1.077941 29.332264
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.960923195642124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2332 %
Double Excitation Contribution (+/-): 0.1559 % / 1.6109 %
||T1||/||T2|| : 7.4566
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 | 8 | | 0.980432 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.096631 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.027419 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9156 %
Double Excitation Contribution (+/-): 1.4062 % / 86.6783 %
||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 | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.121540 |
| 5 3 | 1 1 | 8 | | 0.304218 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.901944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.069038
Printed all double excitations greater than 0.187707
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578942 15.753811
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578942 15.753815
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 -198.459922005416558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2813 %
Double Excitation Contribution (+/-): 0.1556 % / 1.5631 %
||T1||/||T2|| : 7.5619
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 | 8 | | 0.980726 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.094423 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.027147 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026220
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.374930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8986829473 24.4544069606
2 1.2248208926 33.3290718982
3 1.3732684678 37.3685359000
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.140181135042326
@@ 8 2 -197.814043189644707
@@ 8 3 -197.665595614518423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1685 %
Double Excitation Contribution : 99.8315 %
||T1||/||T2|| : 0.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.024956 |
| 3 6 | 1 1 | 10 | | -0.024956 |
| 6 3 | 1 1 | 6 | | -0.012308 |
| 7 2 | 1 1 | 4 | | 0.012308 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696986 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.008210
Printed all double excitations greater than 0.199831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5899 %
Double Excitation Contribution : 98.4101 %
||T1||/||T2|| : 0.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.083963 |
| 3 6 | 1 1 | 10 | | -0.083963 |
| 6 3 | 1 1 | 6 | | -0.028331 |
| 7 2 | 1 1 | 4 | | -0.028331 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.688167 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.688167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.025218
Printed all double excitations greater than 0.198404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0777 %
Double Excitation Contribution : 2.9223 %
||T1||/||T2|| : 5.7637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.689725 |
| 3 6 | 1 1 | 10 | | 0.689725 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.058132 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.058132 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.042313 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.042313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.034189
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= 1.373268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.898716 24.455299
2 1.224911 33.331528
3 1.373268 37.368511
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.665596518305790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1685 %
Double Excitation Contribution : 99.8315 %
||T1||/||T2|| : 0.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.024959 |
| 3 6 | 1 1 | 10 | | -0.024959 |
| 6 3 | 1 1 | 6 | | -0.012307 |
| 7 2 | 1 1 | 4 | | 0.012307 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696986 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.008211
Printed all double excitations greater than 0.199831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5899 %
Double Excitation Contribution : 98.4101 %
||T1||/||T2|| : 0.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.083963 |
| 3 6 | 1 1 | 10 | | -0.083963 |
| 6 3 | 1 1 | 6 | | -0.028331 |
| 7 2 | 1 1 | 4 | | -0.028331 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.688167 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.688167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.025218
Printed all double excitations greater than 0.198404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0777 %
Double Excitation Contribution : 2.9223 %
||T1||/||T2|| : 5.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.689725 |
| 3 6 | 1 1 | 10 | | 0.689725 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.058132 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.058132 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.042313 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.042313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.034189
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= 1.224911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901559 24.532678
2 1.232628 33.541524
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= 1.232628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901415 24.528758
2 1.232243 33.531032
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= 1.232243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.901422 24.528954
2 1.232262 33.531557
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.806602006892831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1709 %
Double Excitation Contribution : 99.8291 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.025164 |
| 3 6 | 1 1 | 10 | | -0.025164 |
| 6 3 | 1 1 | 6 | | -0.012358 |
| 7 2 | 1 1 | 4 | | 0.012358 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696987 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.008267
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7826 %
Double Excitation Contribution : 98.2174 %
||T1||/||T2|| : 0.1347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.089228 |
| 3 6 | 1 1 | 10 | | -0.089228 |
| 6 3 | 1 1 | 6 | | -0.029228 |
| 7 2 | 1 1 | 4 | | -0.029228 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.687218 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.687218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.026703
Printed all double excitations greater than 0.198209
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.907253 24.687605
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.907253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.907156 24.684965
Converged root to diff. 0.000097 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.131708280121984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1756 %
Double Excitation Contribution : 99.8244 %
||T1||/||T2|| : 0.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.025583 |
| 3 6 | 1 1 | 10 | | -0.025583 |
| 6 3 | 1 1 | 6 | | -0.012440 |
| 7 2 | 1 1 | 4 | | 0.012440 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696987 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.008381
Printed all double excitations greater than 0.199824
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.339054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9048931834 24.6233960829
2 1.1330670479 30.8323227764
3 1.3304401850 36.2031190413
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.133970898879170
@@ 8 2 -197.905797034379816
@@ 8 3 -197.708423897334683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7172 %
Double Excitation Contribution (+/-): 0.0959 % / 99.1868 %
||T1||/||T2|| : 0.0850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.052312 |
| 3 6 | 1 1 | 10 | | -0.052312 |
| 6 3 | 1 1 | 6 | | 0.023779 |
| 7 2 | 1 1 | 4 | | 0.023779 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694743 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.016938
Printed all double excitations greater than 0.199281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8433 %
Double Excitation Contribution (+/-): 0.1113 % / 97.0454 %
||T1||/||T2|| : 0.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.108383 |
| 3 6 | 1 1 | 10 | | 0.108383 |
| 6 3 | 1 1 | 6 | | -0.045934 |
| 7 2 | 1 1 | 4 | | 0.045934 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.683984 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.683984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.033724
Printed all double excitations greater than 0.197136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0725 %
Double Excitation Contribution (+/-): 0.2690 % / 0.6585 %
||T1||/||T2|| : 10.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.690107 |
| 3 6 | 1 1 | 10 | | 0.690107 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.027692 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.027692 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.023774 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.023774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019261
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= 1.330440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.905058 24.627878
2 1.133548 30.845410
3 1.330434 36.202939
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.708430514247141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7178 %
Double Excitation Contribution (+/-): 0.0959 % / 99.1863 %
||T1||/||T2|| : 0.0850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.052340 |
| 3 6 | 1 1 | 10 | | -0.052340 |
| 6 3 | 1 1 | 6 | | 0.023773 |
| 7 2 | 1 1 | 4 | | 0.023773 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694741 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.016944
Printed all double excitations greater than 0.199281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8576 %
Double Excitation Contribution (+/-): 0.1114 % / 97.0310 %
||T1||/||T2|| : 0.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.108685 |
| 3 6 | 1 1 | 10 | | 0.108685 |
| 6 3 | 1 1 | 6 | | -0.046003 |
| 7 2 | 1 1 | 4 | | 0.046003 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.683915 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.683915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.033809
Printed all double excitations greater than 0.197122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0725 %
Double Excitation Contribution (+/-): 0.2690 % / 0.6585 %
||T1||/||T2|| : 10.3351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.690107 |
| 3 6 | 1 1 | 10 | | 0.690107 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.027692 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.027692 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.023774 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.023774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
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= 1.133548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.908698 24.726936
2 1.143929 31.127904
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= 1.143929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.908512 24.721861
2 1.143411 31.113784
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= 1.143411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.908521 24.722112
2 1.143436 31.114470
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.895428331335211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7308 %
Double Excitation Contribution (+/-): 0.0958 % / 99.1735 %
||T1||/||T2|| : 0.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.052909 |
| 3 6 | 1 1 | 10 | | -0.052909 |
| 6 3 | 1 1 | 6 | | 0.023869 |
| 7 2 | 1 1 | 4 | | 0.023869 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694708 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017097
Printed all double excitations greater than 0.199268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1812 %
Double Excitation Contribution (+/-): 0.1120 % / 96.7067 %
||T1||/||T2|| : 0.1813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.115283 |
| 3 6 | 1 1 | 10 | | 0.115283 |
| 6 3 | 1 1 | 6 | | -0.047490 |
| 7 2 | 1 1 | 4 | | 0.047490 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.682444 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.682444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.035672
Printed all double excitations greater than 0.196793
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.908521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912556 24.831910
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.912556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912490 24.830115
Converged root to diff. 0.000066 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.126374134215951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7460 %
Double Excitation Contribution (+/-): 0.0956 % / 99.1584 %
||T1||/||T2|| : 0.0867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.053577 |
| 3 6 | 1 1 | 10 | | -0.053577 |
| 6 3 | 1 1 | 6 | | 0.023954 |
| 7 2 | 1 1 | 4 | | 0.023954 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694667 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.017274
Printed all double excitations greater than 0.199253
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6470960898
Total MP2 energy: -199.0257732522
Total CC2 energy: -199.0279726828
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1848484 | 32.24136 | 260044.157 | 95.37 |
| ^1Ag | 2 | 1.5367925 | 41.81825 | 337286.954 | 97.96 |
| ^1Ag | 3 | 1.6103282 | 43.81926 | 353426.193 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0867829 | 29.57287 | 238521.278 | 99.11 |
| ^3Ag | 2 | 1.3979759 | 38.04086 | 306820.244 | 99.74 |
| ^3Ag | 3 | 1.4733316 | 40.09139 | 323358.900 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3752275 | 10.21046 | 82352.912 | 97.52 |
| ^1B3u | 2 | 1.3167502 | 35.83060 | 288993.267 | 96.16 |
| ^1B3u | 3 | 1.6973778 | 46.18800 | 372531.363 | 97.81 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3117028 | 8.48186 | 68410.856 | 99.24 |
| ^3B3u | 2 | 1.2888339 | 35.07096 | 282866.350 | 98.76 |
| ^3B3u | 3 | 1.6713816 | 45.48061 | 366825.858 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3752275 | 10.21046 | 82352.912 | 97.52 |
| ^1B2u | 2 | 1.3167502 | 35.83060 | 288993.267 | 96.16 |
| ^1B2u | 3 | 1.6973778 | 46.18800 | 372531.363 | 97.81 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3117028 | 8.48186 | 68410.856 | 99.24 |
| ^3B2u | 2 | 1.2888339 | 35.07096 | 282866.350 | 98.76 |
| ^3B2u | 3 | 1.6713816 | 45.48061 | 366825.858 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5250188 | 41.49787 | 334702.936 | 98.30 |
| ^1B1g | 2 | 1.5367923 | 41.81825 | 337286.915 | 97.64 |
| ^1B1g | 3 | 1.6546443 | 45.02516 | 363152.440 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4733320 | 40.09140 | 323358.990 | 99.59 |
| ^3B1g | 2 | 1.5251097 | 41.50035 | 334722.881 | 99.27 |
| ^3B1g | 3 | 1.6394486 | 44.61167 | 359817.380 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8195217 | 22.30032 | 179864.219 | 97.44 |
| ^1B1u | 2 | 1.3790377 | 37.52553 | 302663.796 | 97.47 |
| ^1B1u | 3 | 1.4724852 | 40.06836 | 323173.134 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5829972 | 15.86416 | 127953.094 | 99.55 |
| ^3B1u | 2 | 1.2643805 | 34.40554 | 277499.452 | 99.40 |
| ^3B1u | 3 | 1.3307149 | 36.21059 | 292058.152 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6382272 | 17.36705 | 140074.677 | 96.40 |
| ^1B2g | 2 | 1.4950250 | 40.68170 | 328120.056 | 97.72 |
| ^1B2g | 3 | 1.5767218 | 42.90478 | 346050.433 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5869056 | 15.97051 | 128810.879 | 99.06 |
| ^3B2g | 2 | 1.4437637 | 39.28681 | 316869.497 | 99.36 |
| ^3B2g | 3 | 1.5551231 | 42.31705 | 341310.067 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6382272 | 17.36705 | 140074.677 | 96.40 |
| ^1B3g | 2 | 1.4950250 | 40.68170 | 328120.056 | 97.72 |
| ^1B3g | 3 | 1.5767218 | 42.90478 | 346050.433 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5869056 | 15.97051 | 128810.879 | 99.06 |
| ^3B3g | 2 | 1.4437637 | 39.28681 | 316869.497 | 99.36 |
| ^3B3g | 3 | 1.5551231 | 42.31705 | 341310.067 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3717419 | 37.32700 | 301062.553 | 97.62 |
| ^1Au | 2 | 1.3790376 | 37.52552 | 302663.765 | 97.47 |
| ^1Au | 3 | 1.8074591 | 49.18346 | 396691.413 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3307154 | 36.21061 | 292058.268 | 99.18 |
| ^3Au | 2 | 1.3720636 | 37.33575 | 301133.160 | 99.02 |
| ^3Au | 3 | 1.7846984 | 48.56411 | 391696.022 | 97.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.8431243122
2 ^1Ag -197.4911802295
3 ^1Ag -197.4176444475
1 ^3Ag -197.9411897675
2 ^3Ag -197.6299967741
3 ^3Ag -197.5546411140
1 ^1B3u -198.6527452019
2 ^1B3u -197.7112224614
3 ^1B3u -197.3305948873
1 ^3B3u -198.7162698861
2 ^3B3u -197.7391387465
3 ^3B3u -197.3565910793
1 ^1B2u -198.6527452019
2 ^1B2u -197.7112224614
3 ^1B2u -197.3305948873
1 ^3B2u -198.7162698861
2 ^3B2u -197.7391387465
3 ^3B2u -197.3565910793
1 ^1B1g -197.5029538840
2 ^1B1g -197.4911804083
3 ^1B1g -197.3733284048
1 ^3B1g -197.5546407037
2 ^3B1g -197.5028630039
3 ^3B1g -197.3885240554
1 ^1B1u -198.2084509939
2 ^1B1u -197.6489349465
3 ^1B1u -197.5554875263
1 ^3B1u -198.4449754862
2 ^3B1u -197.7635921348
3 ^3B1u -197.6972578152
1 ^1B2g -198.3897454868
2 ^1B2g -197.5329476922
3 ^1B2g -197.4512508794
1 ^3B2g -198.4410671292
2 ^3B2g -197.5842090090
3 ^3B2g -197.4728495759
1 ^1B3g -198.3897454868
2 ^1B3g -197.5329476922
3 ^1B3g -197.4512508794
1 ^3B3g -198.4410671292
2 ^3B3g -197.5842090090
3 ^3B3g -197.4728495759
1 ^1Au -197.6562307461
2 ^1Au -197.6489350882
3 ^1Au -197.2205135978
1 ^3Au -197.6972572865
2 ^3Au -197.6559090394
3 ^3Au -197.2432742729
Total SCF energy: -198.6470960898
Total RSTAR energy: -199.0279726828
Total CCSD energy: -199.0333451097
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8842184 | 24.06081 | 194063.512 | 0.33 |
| ^1Ag | 2 | 0.8943108 | 24.33543 | 196278.529 | 4.54 |
| ^1Ag | 3 | 1.1577465 | 31.50389 | 254095.992 | 89.39 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0769186 | 29.30445 | 236356.309 | 98.83 |
| ^3Ag | 2 | 1.3915611 | 37.86630 | 305412.347 | 99.66 |
| ^3Ag | 3 | 1.4686212 | 39.96322 | 322325.092 | 99.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3732660 | 10.15709 | 81922.425 | 96.67 |
| ^1B3u | 2 | 1.3100442 | 35.64812 | 287521.463 | 93.52 |
| ^1B3u | 3 | 1.4748318 | 40.13221 | 323688.156 | 3.22 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3088387 | 8.40393 | 67782.252 | 99.10 |
| ^3B3u | 2 | 1.2818117 | 34.87987 | 281325.139 | 98.29 |
| ^3B3u | 3 | 1.4383715 | 39.14008 | 315686.047 | 9.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3732660 | 10.15709 | 81922.425 | 96.67 |
| ^1B2u | 2 | 1.3100442 | 35.64812 | 287521.463 | 93.52 |
| ^1B2u | 3 | 1.4748318 | 40.13221 | 323688.156 | 3.22 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3088387 | 8.40393 | 67782.252 | 99.10 |
| ^3B2u | 2 | 1.2818117 | 34.87987 | 281325.139 | 98.29 |
| ^3B2u | 3 | 1.4383715 | 39.14008 | 315686.047 | 9.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8842186 | 24.06081 | 194063.546 | 0.17 |
| ^1B1g | 2 | 1.5226793 | 41.43421 | 334189.471 | 98.21 |
| ^1B1g | 3 | 1.5310009 | 41.66065 | 336015.853 | 88.70 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8586452 | 23.36492 | 188450.840 | 0.66 |
| ^3B1g | 2 | 1.4686216 | 39.96323 | 322325.184 | 99.55 |
| ^3B1g | 3 | 1.4967566 | 40.72882 | 328500.107 | 70.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8165603 | 22.21974 | 179214.275 | 96.40 |
| ^1B1u | 2 | 1.3749303 | 37.41376 | 301762.319 | 90.78 |
| ^1B1u | 3 | 1.4111364 | 38.39898 | 309708.643 | 42.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5764044 | 15.68476 | 126506.136 | 99.47 |
| ^3B1u | 2 | 1.0151788 | 27.62442 | 222805.986 | 1.23 |
| ^3B1u | 3 | 1.0186360 | 27.71849 | 223564.748 | 2.13 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6243087 | 16.98830 | 137019.929 | 92.90 |
| ^1B2g | 2 | 1.2681077 | 34.50697 | 278317.470 | 5.55 |
| ^1B2g | 3 | 1.4853749 | 40.41911 | 326002.110 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5806095 | 15.79919 | 127429.064 | 98.65 |
| ^3B2g | 2 | 1.2006183 | 32.67049 | 263505.262 | 11.82 |
| ^3B2g | 3 | 1.4343158 | 39.02972 | 314795.926 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6243087 | 16.98830 | 137019.929 | 92.90 |
| ^1B3g | 2 | 1.2681077 | 34.50697 | 278317.470 | 5.55 |
| ^1B3g | 3 | 1.4853749 | 40.41911 | 326002.110 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5806095 | 15.79919 | 127429.064 | 98.65 |
| ^3B3g | 2 | 1.2006183 | 32.67049 | 263505.262 | 11.82 |
| ^3B3g | 3 | 1.4343158 | 39.02972 | 314795.926 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0103440 | 27.49286 | 221744.880 | 0.28 |
| ^1Au | 2 | 1.3741209 | 37.39173 | 301584.675 | 97.38 |
| ^1Au | 3 | 1.3749303 | 37.41376 | 301762.320 | 90.78 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0151789 | 27.62442 | 222806.023 | 1.23 |
| ^3Au | 2 | 1.3316000 | 36.23468 | 292252.417 | 99.18 |
| ^3Au | 3 | 1.3390539 | 36.43751 | 293888.353 | 67.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1491266825
2 ^1Ag -198.1390343223
3 ^1Ag -197.8755985728
1 ^3Ag -197.9564265161
2 ^3Ag -197.6417840538
3 ^3Ag -197.5647239180
1 ^1B3u -198.6600790720
2 ^1B3u -197.7233009199
3 ^1B3u -197.5585133399
1 ^3B3u -198.7245064403
2 ^3B3u -197.7515334489
3 ^3B3u -197.5949736323
1 ^1B2u -198.6600790720
2 ^1B2u -197.7233009199
3 ^1B2u -197.5585133399
1 ^3B2u -198.7245064403
2 ^3B2u -197.7515334489
3 ^3B2u -197.5949736323
1 ^1B1g -198.1491265241
2 ^1B1g -197.5106658296
3 ^1B1g -197.5023442189
1 ^3B1g -198.1746998964
2 ^3B1g -197.5647234992
3 ^3B1g -197.5365884789
1 ^1B1u -198.2167847854
2 ^1B1u -197.6584148029
3 ^1B1u -197.6222086897
1 ^3B1u -198.4569407361
2 ^3B1u -198.0181663303
3 ^3B1u -198.0147091584
1 ^1B2g -198.4090363709
2 ^1B2g -197.7652373958
3 ^1B2g -197.5479701876
1 ^3B2g -198.4527355660
2 ^3B2g -197.8327267862
3 ^3B2g -197.5990293192
1 ^1B3g -198.4090363709
2 ^1B3g -197.7652373958
3 ^1B3g -197.5479701876
1 ^3B3g -198.4527355660
2 ^3B3g -197.8327267862
3 ^3B3g -197.5990293192
1 ^1Au -198.0230010844
2 ^1Au -197.6592242115
3 ^1Au -197.6584148026
1 ^3Au -198.0181661626
2 ^3Au -197.7017451085
3 ^3Au -197.6942912338
Total SCF energy: -198.6470960898
Total RSTAR energy: -199.0333451097
Total CC3 energy: -199.0388640823
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7615457 | 20.72271 | 167139.965 | 0.22 |
| ^1Ag | 2 | 0.7799872 | 21.22453 | 171187.400 | 2.46 |
| ^1Ag | 3 | 1.1392645 | 31.00096 | 250039.647 | 84.57 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0765907 | 29.29552 | 236284.351 | 98.71 |
| ^3Ag | 2 | 1.3897353 | 37.81662 | 305011.651 | 99.62 |
| ^3Ag | 3 | 1.4663412 | 39.90117 | 321824.686 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3727520 | 10.14310 | 81809.610 | 96.27 |
| ^1B3u | 2 | 1.3074491 | 35.57750 | 286951.912 | 86.05 |
| ^1B3u | 3 | 1.3563901 | 36.90925 | 297693.217 | 7.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3089041 | 8.40571 | 67796.607 | 99.01 |
| ^3B3u | 2 | 1.2800862 | 34.83292 | 280946.454 | 96.85 |
| ^3B3u | 3 | 1.3219280 | 35.97149 | 290129.647 | 16.90 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3727520 | 10.14310 | 81809.610 | 96.27 |
| ^1B2u | 2 | 1.3074491 | 35.57750 | 286951.912 | 86.05 |
| ^1B2u | 3 | 1.3563901 | 36.90925 | 297693.217 | 7.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3089041 | 8.40571 | 67796.607 | 99.01 |
| ^3B2u | 2 | 1.2800862 | 34.83292 | 280946.454 | 96.85 |
| ^3B2u | 3 | 1.3219280 | 35.97149 | 290129.647 | 16.90 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7615453 | 20.72270 | 167139.869 | 0.12 |
| ^1B1g | 2 | 1.3911474 | 37.85505 | 305321.559 | 1.46 |
| ^1B1g | 3 | 1.5208777 | 41.38519 | 333794.078 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7295500 | 19.85207 | 160117.726 | 0.44 |
| ^3B1g | 2 | 1.3262787 | 36.08988 | 291084.532 | 3.41 |
| ^3B1g | 3 | 1.4663428 | 39.90122 | 321825.041 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8102355 | 22.04763 | 177826.130 | 96.01 |
| ^1B1u | 2 | 1.2322573 | 33.53143 | 270449.214 | 1.78 |
| ^1B1u | 3 | 1.2636405 | 34.38541 | 277337.036 | 10.45 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5754913 | 15.65991 | 126305.729 | 99.43 |
| ^3B1u | 2 | 0.9124914 | 24.83015 | 200268.711 | 0.75 |
| ^3B1u | 3 | 0.9166404 | 24.94305 | 201179.314 | 1.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6202857 | 16.87883 | 136136.975 | 90.67 |
| ^1B2g | 2 | 1.1504354 | 31.30494 | 252491.390 | 6.10 |
| ^1B2g | 3 | 1.4789437 | 40.24411 | 324590.622 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5789421 | 15.75382 | 127063.098 | 98.28 |
| ^3B2g | 2 | 1.0779409 | 29.33226 | 236580.677 | 11.92 |
| ^3B2g | 3 | 1.4302650 | 38.91949 | 313906.890 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6202857 | 16.87883 | 136136.975 | 90.67 |
| ^1B3g | 2 | 1.1504354 | 31.30494 | 252491.390 | 6.10 |
| ^1B3g | 3 | 1.4789437 | 40.24411 | 324590.622 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5789421 | 15.75382 | 127063.098 | 98.28 |
| ^3B3g | 2 | 1.0779409 | 29.33226 | 236580.677 | 11.92 |
| ^3B3g | 3 | 1.4302650 | 38.91949 | 313906.890 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9071558 | 24.68497 | 199097.683 | 0.18 |
| ^1Au | 2 | 1.2322621 | 33.53156 | 270450.262 | 1.78 |
| ^1Au | 3 | 1.3732676 | 37.36851 | 301397.390 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9124899 | 24.83011 | 200268.393 | 0.75 |
| ^3Au | 2 | 1.1434358 | 31.11447 | 250955.138 | 3.18 |
| ^3Au | 3 | 1.3304336 | 36.20294 | 291996.414 | 99.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2773183598
2 ^1Ag -198.2588768907
3 ^1Ag -197.8995996130
1 ^3Ag -197.9622733543
2 ^3Ag -197.6491287333
3 ^3Ag -197.5725229086
1 ^1B3u -198.6661120703
2 ^1B3u -197.7314149594
3 ^1B3u -197.6824739690
1 ^3B3u -198.7299600079
2 ^3B3u -197.7587778385
3 ^3B3u -197.7169361297
1 ^1B2u -198.6661120703
2 ^1B2u -197.7314149594
3 ^1B2u -197.6824739690
1 ^3B2u -198.7299600079
2 ^3B2u -197.7587778385
3 ^3B2u -197.7169361297
1 ^1B1g -198.2773187967
2 ^1B1g -197.6477166888
3 ^1B1g -197.5179863454
1 ^3B1g -198.3093140342
2 ^3B1g -197.7125853535
3 ^3B1g -197.5725212899
1 ^1B1u -198.2286286099
2 ^1B1u -197.8066067826
3 ^1B1u -197.7752235564
1 ^3B1u -198.4633728313
2 ^3B1u -198.1263726874
3 ^3B1u -198.1222236713
1 ^1B2g -198.4185783760
2 ^1B2g -197.8884286496
3 ^1B2g -197.5599203765
1 ^3B2g -198.4599220054
2 ^3B2g -197.9609231956
3 ^3B2g -197.6085990385
1 ^1B3g -198.4185783760
2 ^1B3g -197.8884286496
3 ^1B3g -197.5599203765
1 ^3B3g -198.4599220054
2 ^3B3g -197.9609231956
3 ^3B3g -197.6085990385
1 ^1Au -198.1317082801
2 ^1Au -197.8066020069
3 ^1Au -197.6655965183
1 ^3Au -198.1263741342
2 ^3Au -197.8954283313
3 ^3Au -197.7084305142
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2204.847 411.182
Date and time (Linux) : Wed Oct 9 09:53:15 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 36 minutes 45 seconds
Total wall time used in DALTON: 6 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 09:53:15 2019
Host name : nazare090.cluster
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